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PMC:7755033 / 38072-75304 JSONTXT

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LitCovid-PubTator

Id Subject Object Predicate Lexical cue tao:has_database_id
709 25-27 Species denotes WS Tax:126910
752 168-172 Gene denotes ACE2 Gene:59272
753 604-608 Gene denotes ACE2 Gene:59272
754 1337-1341 Gene denotes ACE2 Gene:59272
755 1568-1572 Gene denotes ACE2 Gene:59272
756 724-730 Gene denotes PL-pro Gene:43740578
757 642-647 Gene denotes spike Gene:43740568
758 162-167 Species denotes human Tax:9606
759 183-191 Species denotes SARS-CoV Tax:694009
760 196-206 Species denotes SARS-CoV-2 Tax:2697049
761 260-270 Species denotes SARS-CoV-2 Tax:2697049
762 598-603 Species denotes human Tax:9606
763 619-622 Species denotes SAR Tax:2698737
764 623-626 Species denotes CoV Tax:11118
765 631-641 Species denotes SARS-CoV-2 Tax:2697049
766 686-696 Species denotes SARS-CoV-2 Tax:2697049
767 1331-1336 Species denotes human Tax:9606
768 1562-1567 Species denotes human Tax:9606
769 1849-1859 Species denotes SARS-CoV-2 Tax:2697049
770 119-121 Species denotes WS Tax:126910
771 552-554 Species denotes WS Tax:126910
772 757-759 Species denotes WS Tax:126910
773 1108-1110 Species denotes WS Tax:126910
774 1302-1304 Species denotes WS Tax:126910
775 712-719 Chemical denotes 3CL-pro
776 1374-1385 Chemical denotes withanolide MESH:D054358
777 1390-1401 Chemical denotes withanolide MESH:D054358
778 1406-1417 Chemical denotes withanolide MESH:D054358
779 1422-1436 Chemical denotes viscosalactone
780 1441-1451 Chemical denotes withaferin
781 1456-1465 Chemical denotes anaferine
782 1468-1479 Chemical denotes withanolide MESH:D054358
783 1484-1493 Chemical denotes withanone MESH:C560597
784 1496-1508 Chemical denotes withasomnine MESH:C568582
785 1592-1594 Chemical denotes BE
786 1668-1675 Chemical denotes arbidol MESH:C086979
787 1686-1688 Chemical denotes BE
788 1724-1732 Chemical denotes losartan MESH:D019808
789 1870-1872 Chemical denotes BE
790 1918-1930 Chemical denotes procainamide MESH:D011342
791 1941-1943 Chemical denotes BE
792 1979-1989 Chemical denotes cinacalcet MESH:D000069449
793 2000-2002 Chemical denotes BE
799 2096-2100 Gene denotes ACE2 Gene:59272
800 2090-2095 Species denotes human Tax:9606
801 2064-2066 Species denotes WS Tax:126910
802 2185-2192 Chemical denotes Arbidol MESH:C086979
803 2197-2205 Chemical denotes Losartan
810 7292-7295 Gene denotes PDB Gene:5131
811 7272-7277 Gene denotes spike Gene:43740568
812 7263-7271 Species denotes SARS-CoV Tax:694009
813 7237-7239 Species denotes WS Tax:126910
814 7366-7373 Chemical denotes Arbidol MESH:C086979
815 7378-7396 Chemical denotes Hydroxychloroquine MESH:D006886
833 11651-11656 Gene denotes spike Gene:43740568
834 11640-11650 Species denotes SARS-CoV-2 Tax:2697049
835 11614-11616 Species denotes WS Tax:126910
836 11740-11747 Chemical denotes Arbidol MESH:C086979
837 11752-11770 Chemical denotes Hydroxychloroquine MESH:D006886
852 12956-12967 Chemical denotes Withanolide MESH:D054358
853 12986-12992 Chemical denotes Gln957
854 12994-13000 Chemical denotes Thr961
855 13002-13008 Chemical denotes Lys964
856 13010-13016 Chemical denotes Gln965
857 13018-13024 Chemical denotes Ser967
858 13026-13032 Chemical denotes Ser968
859 13034-13040 Chemical denotes Leu303
860 13042-13048 Chemical denotes Lys304
861 13050-13056 Chemical denotes Thr302
862 12201-12207 CellLine denotes Leu293 CVCL:D293
863 13494-13500 CellLine denotes Leu293 CVCL:D293
864 15005-15011 CellLine denotes Leu293 CVCL:D293
865 15270-15276 CellLine denotes Leu293 CVCL:D293
871 15537-15540 Gene denotes PDB Gene:5131
872 15525-15535 Species denotes SARS-CoV-2 Tax:2697049
873 15475-15477 Species denotes WS Tax:126910
874 15611-15623 Chemical denotes Procainamide MESH:D011342
875 15628-15638 Chemical denotes Cinacalcet MESH:D000069449
880 19115-19123 Species denotes SARS–CoV Tax:694009
881 19089-19091 Species denotes WS Tax:126910
882 19221-19231 Chemical denotes Oberadilol
883 19236-19246 Chemical denotes Poziotinib MESH:C557213
889 23308-23311 Gene denotes PDB Gene:5131
890 23274-23284 Species denotes SARS-CoV-2 Tax:2697049
891 23248-23250 Species denotes WS Tax:126910
892 23382-23392 Chemical denotes Oberadilol
893 23397-23407 Chemical denotes Poziotinib MESH:C557213
899 27438-27441 Gene denotes PDB Gene:5131
900 27426-27436 Species denotes SARS-CoV-2 Tax:2697049
901 27373-27375 Species denotes WS Tax:126910
902 27512-27520 Chemical denotes Losartan
903 27525-27543 Chemical denotes Hydroxychloroquine MESH:D006886
916 32847-32853 Gene denotes PL-pro Gene:43740578
917 32864-32868 Gene denotes ACE2 Gene:59272
918 32355-32358 Gene denotes PDB Gene:5131
919 32109-32112 Gene denotes PDB Gene:5131
920 32321-32331 Species denotes SARS-CoV-2 Tax:2697049
921 32458-32466 Species denotes SARS-CoV Tax:694009
922 32471-32481 Species denotes SARS-CoV-2 Tax:2697049
923 32673-32683 Species denotes SARS-CoV-2 Tax:2697049
924 32858-32863 Species denotes human Tax:9606
925 32884-32886 Species denotes WS Tax:126910
926 32384-32391 Chemical denotes 3CL-pro
927 32699-32715 Chemical denotes viscosalactone B
955 33251-33256 Gene denotes Nsp10 Gene:43740578
956 33257-33260 Gene denotes Nsp Gene:43740578
957 33900-33906 Gene denotes Nsp-10 Gene:43740578
958 33097-33102 Gene denotes spike Gene:43740568
959 33665-33670 Gene denotes spike Gene:43740568
960 33022-33027 Gene denotes spike Gene:43740568
961 33013-33021 Species denotes SARS-CoV Tax:694009
962 33086-33096 Species denotes SARS-CoV-2 Tax:2697049
963 33160-33168 Species denotes SARS-CoV Tax:694009
964 33240-33250 Species denotes SARS-CoV-2 Tax:2697049
965 33397-33405 Species denotes SARS-CoV Tax:694009
966 33654-33664 Species denotes SARS-CoV-2 Tax:2697049
967 33927-33937 Species denotes SARS-CoV-2 Tax:2697049
968 33334-33347 Chemical denotes withanolide A
969 33460-33467 Chemical denotes arbidol MESH:C086979
970 33478-33480 Chemical denotes BE
971 33517-33535 Chemical denotes hydroxychloroquine MESH:D006886
972 33546-33548 Chemical denotes BE
973 33624-33637 Chemical denotes withanolide A
974 33724-33731 Chemical denotes arbidol MESH:C086979
975 33742-33744 Chemical denotes BE
976 33779-33797 Chemical denotes hydroxychloroquine MESH:D006886
977 33808-33810 Chemical denotes BE
978 33843-33856 Chemical denotes Withanolide A
979 33955-33963 Chemical denotes losartan MESH:D019808
980 33975-33977 Chemical denotes BE
981 34013-34031 Chemical denotes hydroxychloroquine MESH:D006886
999 34371-34375 Gene denotes ACE2 Gene:59272
1000 34672-34676 Gene denotes ACE2 Gene:59272
1001 34734-34737 Gene denotes ST2 Gene:6761
1002 34742-34745 Gene denotes SF2 Gene:6426
1003 34724-34727 Gene denotes ST1 Gene:6386
1004 34625-34630 Gene denotes spike Gene:43740568
1005 34508-34513 Gene denotes spike Gene:43740568
1006 34559-34562 Gene denotes PDB Gene:5131
1007 34126-34136 Species denotes SARS-Cov-2 Tax:2697049
1008 34365-34370 Species denotes human Tax:9606
1009 34547-34557 Species denotes SARS-CoV-2 Tax:2697049
1010 34614-34624 Species denotes SARS-CoV-2 Tax:2697049
1011 34324-34326 Species denotes WS Tax:126910
1012 34481-34483 Species denotes WS Tax:126910
1013 34588-34590 Species denotes WS Tax:126910
1014 34078-34087 Chemical denotes Withanone MESH:C560597
1015 34237-34247 Chemical denotes oberadilol
1018 34794-34799 Species denotes human Tax:9606
1019 34840-34842 Species denotes WS Tax:126910
1112 34977-34981 Gene denotes ACE2 Gene:59272
1120 34971-34976 Species denotes human Tax:9606
1127 34945-34947 Species denotes WS Tax:126910
1134 35066-35073 Chemical denotes Arbidol MESH:C086979
1135 35078-35086 Chemical denotes Losartan
1136 35088-35100 Chemical denotes Withaferin A
1137 35101-35114 Chemical denotes Withanolide A
1138 35115-35126 Chemical denotes Withanolide MESH:D054358
1139 35129-35140 Chemical denotes Withanolide MESH:D054358
1140 35143-35154 Chemical denotes Withanolide MESH:D054358

LitCovid-sentences

Id Subject Object Predicate Lexical cue
T396 0-4 Sentence denotes 3.3.
T397 6-86 Sentence denotes Docking studies of WS phytoconstituents with respect to selected target proteins
T398 87-225 Sentence denotes Docking studies of the selected WS phytoconstituents were carried out with human ACE2 receptor, SARS-CoV and SARS-CoV-2 specific proteins.
T399 226-463 Sentence denotes The catalytically active sites of SARS-CoV-2 specific proteins were targeted in order to obtain the binding energy involved in the complex formation and to discover the molecular mechanisms responsible for specific inhibition of targets.
T400 464-711 Sentence denotes Tables 5–11 summarize the predicted binding energies and dissociation constants (Kd) of WS phytoconstituents with respect to specific human ACE2 receptor, SAR-CoV and SARS-CoV-2 spike glycoproteins as well as the two main SARS-CoV-2 proteases viz.
T401 712-731 Sentence denotes 3CL-pro and PL-pro.
T402 732-947 Sentence denotes The binding sites of the WS phytoconstituents on the selected viral target proteins as well as the interacting amino acids were predicted to be almost the same by the three molecular docking softwares (Tables 5–11).
T403 948-1063 Sentence denotes The common interacting amino acids between the three softwares have been written in italicized form in Tables 5–11.
T404 1064-1195 Sentence denotes As is evident from Tables 5–11, most of the WS phytoconstituents exhibited potent binding kinetics to the above-mentioned proteins.
T405 1196-1509 Sentence denotes Docking analyses using AutoDock 4.0/ADT version 4.2.6 program revealed that the binding affinities of the WS phytoconstituents for the human ACE2 receptor decreased in the order withanolide B > withanolide A > withanolide E > viscosalactone B > withaferin A > anaferine > withanolide D > withanone > withasomnine.
T406 1510-1616 Sentence denotes Withanolide B exhibited a 1000× stronger binding to human ACE2 receptor (Table 5; BE: −10.21 kcal/mol, Kd:
T407 1617-1709 Sentence denotes 32.78 nM) as compared to standard reference drugs, arbidol (Table 5; BE: −6.69 kcal/mol, Kd:
T408 1710-1766 Sentence denotes 12.47 µM) and losartan (Table 5; BE: –6.72 kcal/mol, Kd:
T409 1767-1777 Sentence denotes 11.86 µM).
T410 1778-1892 Sentence denotes Withanolide B also exhibited potent binding to papain like protease of SARS-CoV-2 (Table 8; BE −10.3 kcal/mol, Kd:
T411 1893-1963 Sentence denotes 28.32 nM) as compared to procainamide (Table 8; BE −5.03 kcal/mol, Kd:
T412 1964-2022 Sentence denotes 206.96 µM) and cinacalcet (Table 8; BE −6.44 kcal/mol, Kd:
T413 2023-2033 Sentence denotes 19.17 µM).
T414 2034-2042 Sentence denotes Table 5.
T415 2044-2118 Sentence denotes Binding energies of WS phytoconstituents with human ACE2 receptor (PDB ID:
T416 2119-2207 Sentence denotes 1O8A) in comparison to the FDA approved standard reference drugs (Arbidol and Losartan).
T417 2208-2256 Sentence denotes   AutoDock v4.2.6 AutoDock vina iGEMDOCK v2.1
T418 2257-2259 Sentence denotes S.
T419 2260-2263 Sentence denotes No.
T420 2265-2418 Sentence denotes Ligands BE (kcal/mol) K d Interacting amino acids BE(kcal/mol) K d Interacting amino acids TE(kcal/mol) VDW HB EI Interacting amino acids  
T421 2419-2421 Sentence denotes 1.
T422 2423-2903 Sentence denotes Withaferin A –8.44 647.61 nM Glu123, Met223, Trp220, Pro519, Arg522, Ser517, Val518, Glu411, His410, Ser355, Ala356, His387, Phe391, Glu403 –10.4 23.67 nM His353, Val518, His513, Tyr523, Glu411, Arg522, Phe512, Ala356, Ser355, Ser516, Glu143, Asn70, Asn66, Tyr69, Leu140, Leu139, Leu81, Asn85, Tyr62, Asn136, Arg124 –111.33 –90.07 –21.26 0 Ser284, Tyr287, Val291, Asp288, Asn285, Glu376, Leu375, Asn374, Thr302, Thr301, Asp300, Met299, Ser298, Pro297, Pro294, Ala296  
T423 2904-2906 Sentence denotes 2.
T424 2908-3320 Sentence denotes Withanolide A –10.13 37.44 nM Asp453, Thr282, Gln281, Phe457, Glu376, Val379, Val380, Asp415, His383, Glu384, Ala354, His353, His387, Glu411, His513, Phe512, Tyr523 –10.6 15.57 nM His410, Ala353, His387, Trp357, Phe391, Asn66, Asn70, Ser516, Glu143, Phe512, Val518, His353, Ser355, His513, Tyr523, Glu411, Arg522 –98.26 –78.36 –19.90 0 Leu375, Lys449, Tyr287, Ser298, Met299, Asp300, Thr301, Thr302  
T425 3321-3323 Sentence denotes 3.
T426 3325-3805 Sentence denotes Withanolide B –10.21 32.78 nM Phe391, His387, Ala356, His383, Ser355, Ala354, His353, Glu403, Gly404, His410, Glu411, Pro407, Tyr523, Arg522, Phe512, His513, Met223 –10.7 10.60 nM Asn85, Tyr62, Arg124, Asn66, Phe512, His353, Val518, His513, Tyr523, Arg522, Glu411, Leu81, Leu140, Leu139, Tyr69, Glu143, Asn70, Ser516, Ser355, Ala356, His387 –97.61 –86.31 –11.29 0 Thr226, Glu225, Pro227, Tyr224, Leu229, Ser222, Arg221, Asp218, Tyr213, Asn211, Asp121, Gln120, Lys117  
T427 3806-3808 Sentence denotes 4.
T428 3810-4263 Sentence denotes Withanolide D –8.23 934.88 nM Phe391, Ala356, Ser355, His387, Glu384, Ala354, His353, Glu411, Tyr523, Val518, His383, Val380 –11.3 600 pM Glu411, Tyr523, Arg522, His410, Phe391, Ala356, His387, Asn66, Asn70, Tyr69, Trp357, Glu143, Val351, Ser516, Phe512, His353,Val518, Ser355 –101.56 –82.00 –19.56 0 Arg124, Leu140, Leu81, Glu143, Asn66, Asn70, Tyr69, His353, Ala354, Ser355, Ala356, Glu384, His387, Glu411, Tyr523, Val518, His513, Phe512  
T429 4264-4266 Sentence denotes 5.
T430 4268-4715 Sentence denotes Withanolide E –9.75 71.2 nM Phe391, His410, His387, Glu411, Arg522, Tyr523, Val518, His513, Phe512, His353, Ala354, Ser355, Glu384, Ala356, Lys368, Asn70 –10.6 15.45 nM Arg124, Leu140, Leu139, Leu81, Asn70, Tyr69, Glu143, Ser516, Val351, Trp357, Phe512, His353, Ser355, Ala356, Glu384, His387, Phe391, Val518, Tyr62, Asn66 –104.39 –90.97 –13.41 0 Glu239, Arg235, Leu236, Asp232, Ser228, Thr226, Pro575, Trp574, Pro585, Asn586, Met587  
T431 4716-4718 Sentence denotes 6.
T432 4720-5129 Sentence denotes Withanone –8.12 1.12 µM Ser422, Phe527, Lys454, Tyr523, Val379, His383, Glu384, Val380, His513, Gln281, Thr282, Ser284, Phe457, Asp453 –10.2 31.56 nM Lys449, Val291, Pro297, Ser298, Asp300, Met299, Ser284, Asn285, Asn374, Glu376, Thr302, Leu375, Thr301, Tyr287, Asp288 –100.15 –79.22 –20.92 0 Asn374, Leu375, Thr302, Thr301, Asp300, Met299, Ser298, Pro297, Ala296, Pro294, Val291, Tyr287, Asn285  
T433 5130-5132 Sentence denotes 7.
T434 5134-5673 Sentence denotes Viscosalactone B –8.83 339.1 nM Ala356, His387, Ser355, Glu384, Ala354, His353, His513, Phe512, Tyr523, Thr282, Asp453, Ser284, Glu376, Val379, Val380, His383, Glu411 –11.1 760 pM Tyr62, Asn85, Asn136, Leu81, Glu143, Leu139, Leu140, Asn66,Asn70, Phe512, Ala356, Ser355, Ala354, His353, Tyr523, His383, His387, Glu411, Arg522, Val518, Arg124 –119.88 –92.25 –27.63 0 Tyr62, Leu81,Asn136, Asn66, Tyr69, Leu139, Leu140, Glu143, Ser516, Asn70, His513, His353, Ala354, Tyr523, Ser355, Ala356, Trp357, His387, Glu411, Glu384, His383  
T435 5674-5676 Sentence denotes 8.
T436 5678-6029 Sentence denotes Anaferine –8.25 890.86 nM Glu411, Tyr523, His383, His387, Glu384, Val380, Ala356, Ser355, Ala354, His353 –6.7 12.50 µM His383, His387, Ala354, Glu384, Ser355, Ala356, Val518, His513, Phe512, His353, Tyr523, Tyr520, Gln281, Phe457, Phe527 –77.85 –74.35 –3.5 0 Phe570, Met223, Asn406, Glu403, Gly404, Pro407, His410, Phe391, Glu411, His387  
T437 6030-6032 Sentence denotes 9.
T438 6034-6337 Sentence denotes Withasomnine –4.99 218.08 µM Tyr523, His513, Val380, His383, Glu384, His387, Ala356, Ser355, Ala354, His353 –6.7 12.59 µM Phe291, Tyr394, His410, Arg522, Gly404, Pro407, Glu403, Met223, Phe570, Asn406 –74.24 –64.10 –10.14 0 Leu122, Thr92, Ala125, Arg124, Ala89, Ile88, Asn85, Asn136, Trp59  
T439 6338-6341 Sentence denotes 10.
T440 6343-6786 Sentence denotes Arbidol –6.69 12.47 µM Ala354, His353, Glu162, Lys511, Trp279, Gln281, Thr282, Phe457, Asp453, Tyr523, Lys454, Phe527, Asp415, His383, Val380, Glu384 –8.3 880.23 nM Phe570, Met223, Asn406, Gly404, Glu403, Arg402, Tyr394, Tyr360, Phe391, Asp358, Trp357, Ala356,His387, His410, Glu411, Arg522, Pro407 –86.22 –73.55 –12.67 0 Phe391, His410, Glu411, His387, Trp357, Ala356, Ser355, Ala354, His353, Asn66, Ala63, Tyr62, Val518, Tyr523  
T441 6787-6790 Sentence denotes 11.
T442 6792-7206 Sentence denotes Losartan –6.72 11.86 µM Asn406, Met223, Arg522, Pro407, Gly404, Glu403, His410, Glu411, Tyr523, Phe391, His387, Ala356, Val518 –9.4 129.59 nM Met223, Pro519, Arg522, His410, His387, Tyr523, Glu411, Ser355, Val518, Ala356, Asp358, Tyr360, Phe391, Gly404, Glu403, Asn406, Pro407 –101.28 –85.24 –16.04 0 Asp121, Leu122, Thr92, Trp220, Glu123, Arg124, Ala89, Ile88, Pro519, Tyr62, Ser517, Tyr135, Ile204  
T443 7207-7215 Sentence denotes Table 6.
T444 7217-7299 Sentence denotes Binding energies of WS phytoconstituents with SARS-CoV spike glycoprotein (PDB ID:
T445 7300-7398 Sentence denotes 5WRG) in comparison to the FDA approved standard reference drugs (Arbidol and Hydroxychloroquine).
T446 7399-7447 Sentence denotes   AutoDock v4.2.6 AutoDock vina iGEMDOCK v2.1
T447 7448-7450 Sentence denotes S.
T448 7451-7454 Sentence denotes No.
T449 7456-7609 Sentence denotes Ligands BE (kcal/mol) K d Interacting amino acids BE(kcal/mol) K d Interacting amino acids TE(kcal/mol) VDW HB EI Interacting amino acids  
T450 7610-7612 Sentence denotes 1.
T451 7614-8012 Sentence denotes Withaferin A –8.39 702.21 nM Ile979, Leu983, Thr980, Gly981, Gln984, Tyr738, Leu983, Gln984, Thr980 –10.3 28.30 nM Lys715, Ala753, Ala754, Asp757, Arg761, Leu846, Arg758, Pro651, Ile652, Leu843, Leu597, Gln599, Ala633, Val581, Tyr300, Thr302 –104.25 –83.69 –20.56 0 Arg453, Glu452, Asp454, Ser456, Arg449, Arg441, Val458, Pro459, Arg444, His445, Phe460, Pro466, Gly464, Ser461, Lys465  
T452 8013-8015 Sentence denotes 2.
T453 8017-8373 Sentence denotes Withanolide A –9.78 67.23 nM Gln984,Leu983, Thr980, Gly981, Arg977, Phe952, Tyr738 –10.5 19.50 nM Ile299, Ala754, Ser750, Thr302, Ala753, Val581, Leu843, Gln599, Ile652, Arg758, Lys715, Gly653, Asp757, Tyr300, Arg761, Pro651, Leu846 –97.67 –85.32 –12.35 0 Ile652, Pro651, Thr302, Tyr300, Ile299, Gln301, Ser750, Ala754, Arg747, Gly751, Lys715  
T454 8374-8376 Sentence denotes 3.
T455 8378-8718 Sentence denotes Withanolide B –9.4 129.59 nM Gln984, Thr980, Leu983, Gly981, Arg977, Phe952, Tyr738, Asp976 –10.4 23.67 nM Ser950, Asn951, Gly981, Arg977,Thr980, Asp976, Asp976, Phe952,Gln984, Leu983, Gln947, Phe741, Ser985, Tyr738 –100.62 –94.31 –6.32 0 Lys715, Asp757, Ala753, Arg761, Arg758, Ala754, Leu846, Gly653, Ile652, Pro651, Tyr300  
T456 8719-8721 Sentence denotes 4.
T457 8723-9103 Sentence denotes Withanolide D –9.1 212.78 nM Thr980, Gly981, Leu983, Tyr738, Phe952, Gln984, Asp976, Ile979 –10.7 11.45 nM Ile299, Ala754, Pro651, Arg758, Arg761, Asp757, Leu846, Leu597, Lys715, Val581, Ile652, Ala633, Gln599, Leu843, Tyr300, Ser750, Ala753, Thr302 –103.3 –84.53 –18.77 0 Ala926,Leu927, Ser924, Gly928, Thr925, Gln931, Asn935, Lys297, Asp296, Ile295, Glu294, Val290  
T458 9104-9106 Sentence denotes 5.
T459 9108-9485 Sentence denotes Withanolide E –7.13 5.93 µM Thr980, Gly981, Gln984, Arg977, Tyr738, Leu983 –9.5 99.21 nM Lys715, Ala753, Ser750, Pro844, Thr302, Leu843, Ala633,Gln599, Ile652, Leu597, Val581, Ile299, Pro651, Ile650, Tyr300, Ala754 –99.34 –93.84 –5.49 0 Leu597,Ala633, Gln599, Ile652, Val581, Pro651, Thr302, Ile650, Tyr300, Ile299, Pro844, Leu843, Lys715, Ser750, Ala753, Ala754  
T460 9486-9488 Sentence denotes 6.
T461 9490-9834 Sentence denotes Withanone –6.49 17.46 µM Thr980, Gly981, Gln984, Leu983, Phe741,Tyr738 –9.5 99.56 nM Arg747, Gly751, Ala754, Pro651, Ile652, Lys715, Gln599, Val581, Tyr200, Leu843, Ala753, Thr302, Ser750, Ile299, Gln939, Gln301 –104.09 –85.03 –19.07 0 Leu810, Ala938, Asn942, Lys946, Thr943, Gln744, Arg747, Thr743, Ser289, Gln301, Val290, Lys291  
T462 9835-9837 Sentence denotes 7.
T463 9839-10263 Sentence denotes Viscosalactone B –7.6 2.69 µM Gln987, Gln984, Leu983, Thr980, Asp976, Phe952, Gly981, Gln984, Thr988 –10.2 32.60 nM Leu994, Ile995, Glu999, Ala998, Ile752, Arg1001, Ala997, Glu755, Gln936, Asp932, Ile299, Asp296, Tyr300, Gln301, Gln939, Arg747, Ala748, Gly751, Arg996 –121.82 –89.39 –32.43 0 Arg563, Arg315, Phe551, Gln550, Asn530, Gly531, Asn505, Leu504, Leu503, Ser380, Phe379, Cys378, Arg965, Asn530, Gly551  
T464 10264-10266 Sentence denotes 8.
T465 10268-10602 Sentence denotes Anaferine –6.94 8.16 µM Gln947, Phe741, Ser985, Gln984, Gly981, Tyr738, Phe952, Leu983, Thr980, Ile979, Asp976 –7.0 6.40 µM Arg747, Thr943, Gln744, Thr988, Gln987, Phe741, Gln947, Ser985, Tyr989, Leu944, Ala940, Gln992 –84.12 –69.13 –14.99 0 Arg965, Leu374, Lys373, Tyr352, Cys378, Leu503, Phe501, Met417, Val369, Ser370  
T466 10603-10605 Sentence denotes 9.
T467 10607-10920 Sentence denotes Withasomnine –5.87 49.69 µM Gln947, Phe741, Ser985, Gln984, Gly981, Leu983, Phe952, Asn951, Tyr738, Ser950 –7.1 6.25 µM Leu963, Ser728, Cys725, Val958, Leu948, Phe558, Asp557, Phe837, Asn960, Thr535, Thr533, Asp727, Leu959 –80.03 –72.43 –7.60 0 Cys278, Phe262, Met263, Val276, Cys288, Lys287, Ser292  
T468 10921-10924 Sentence denotes 10.
T469 10926-10992 Sentence denotes Arbidol –4.91 251.65 µM Phe952, Gln947, Gly739, Phe741, Tyr738.
T470 10993-11246 Sentence denotes Gly981, Arg977, Thr980, Asp976, Thr980, Leu983, Gln984 –7.7 2.20 µM Ala754, Ser750, Asn746, Arg747, Thr302, Gln599, Gln301, Val581, Tyr300 –83.02 –78.02 –5 0 Leu859, Pro1035, Phe1034, Ser1033, Cys1014, Val1015, Gln883, Leu1016, Pro879, Gly862  
T471 11247-11250 Sentence denotes 11.
T472 11252-11583 Sentence denotes Hydroxychloroquine –5.25 142.18 µM Gln984, Leu983, Thr980, Ile979,Ser985, Gly981, Phe741, Gln947, Tyr738, Phe952 –7.0 7.0 µM Ala753, Ser750, Pro651, Lys715, Leu843, Gly653, Ile652, Val581, Tyr300, Thr302, Gln599, Leu597, Ile299, Ala754 –76.22 –68.13 –8.09 0 Lys1027, Gly1026, Val1022, Ser1012, Val1015, Gln766, Lys768  
T473 11584-11592 Sentence denotes Table 7.
T474 11594-11772 Sentence denotes Binding energies of WS phytoconstituents with SARS-CoV-2 spike glycoprotein (PDB ID:6VXX) in comparison to FDA approved standard reference drugs (Arbidol and Hydroxychloroquine).
T475 11773-11824 Sentence denotes     AutoDock v4.2.6 AutoDock vina iGEMDOCK v2.1
T476 11825-11827 Sentence denotes S.
T477 11828-11831 Sentence denotes No.
T478 11833-11983 Sentence denotes Ligands BE (kcal/mol) K d Interacting amino acids BE(kcal/mol) K d Interacting amino acids TE(kcal/mol) VDW HB EI Interacting amino acids
T479 11984-11986 Sentence denotes 1.
T480 11988-12297 Sentence denotes Withaferin A –6.11 33.39 µM Leu303, Tyr313, Thr302, Gln314, Thr315, Ser316, Asn317, Arg319 –8.6 447.56 nM Gln218, Phe59, Gly219, Phe220, Thr33, Asp287, Phe58, Val289, Ser297, Lys300, Asp294, Leu296, Asn606, Leu293 –84.45 –66.52 17.93 0 Thr430, Asp428, Phe515, Ser514, Glu516, Tyr396, Arg355, Phe464
T481 12298-12300 Sentence denotes 2.
T482 12302-12627 Sentence denotes Withanolide A –7.18 5.48 µM Glu309, Tyr313, Thr302, Leu303, Lys304, Gln957 –8.4 650.76 nM Leu977, Cys743, Val976, Asn978, Leu966, Ser975, Ser967, Arg44, Ser45, Val47, Asn856, Arg1000, Tyr741, Ile742 –83.67 –61.91 –21.76 0 Arg273, Pro272, Cys291, Thr274, Cys301, Gln52, Lys304, Ser50, Thr301, Thr315, Ala292, Glu298
T483 12628-12630 Sentence denotes 3.
T484 12632-12951 Sentence denotes Withanolide B –6.81 10.26 µM Gln31, Tyr313, Thr302, Leu303, Lys304, Gln957, Asn960, Lys964 –8.0 771.67 nM Arg319, Thr572, Thr573, Asp571, Arg567, Leu546, Thr547, Gly548, Phe541, Thr549, Pro589, Cys590, Phe592, Arg319 –86.89 –78.89 –7.9 0 Asn556, Ile584, Leu582, Arg577, Lys557, Lys558, Phe559, Leu560, Pro561
T485 12952-12954 Sentence denotes 4.
T486 12956-13068 Sentence denotes Withanolide D –6.9 8.68 µM Gln957, Thr961, Lys964, Gln965, Ser967, Ser968, Leu303, Lys304, Thr302 –8.7 398.
T487 13069-13325 Sentence denotes 84 nM Val976, Arg1000, Phe855, Ser975, Lys854, Val963, Asn856, Ser967, Leu966, Asn978, Leu977, Asp745, Met740, Gly744, Tyr741 –82.91 –69.68 –13.23 0 Gln954, Ala958, Thr961, Leu962, Arg1014, Glu1017, Ile1013, Gln1010, Tyr1007, Thr1006, Ser1003, Gln965
T488 13326-13328 Sentence denotes 5.
T489 13330-13598 Sentence denotes Withanolide E –6.94 8.17 µM Gln957, Lys964, Lys304, Leu303, Thr302 –8.0 771.57 nM Asn30, Phe59, Thr33, Phe58, Phe306, Val289, Ala288, Lys300, Ser297, Leu296, Leu293, Asp294 –91.24 –82.26 –8.98 0 Glu340, Gly339, Phe338, Cys336, Ala363, Asp364, Val362, Leu335
T490 13599-13601 Sentence denotes 6.
T491 13603-13889 Sentence denotes Withanone –7.15 5.75 µM Gln309, Ser305, Leu303, Lys304, Thr302, Lys964, Gln957 –8.0 771.87 nM Asn978, Val963, Lys964, Ser967, Asn856, Ser975, Val976, Leu966, Tyr741, Leu977, Arg1000, Gly744 –84.14 –69.21 –14.92 0 Pro793, Pro792, Thr791, Lys790, Pro897, Thr883, Ile896, Gln895
T492 13890-13892 Sentence denotes 7.
T493 13894-14221 Sentence denotes Viscosalactone B –6.02 38.89 µM Gln957, Ser305, Lys304, Leu303, Thr302, Thr315, Gln31, Ser316, Asn317 –8.2 935.88 nM Asn856, Gly744, Arg1000, Val976, Ser975, Ser967, Leu966, Asn978, Leu977 –98.52 –80.77 –17.75 0 Phe86, Asn87, Ile235, Asp88, Asn234, Pro272, Ile233, Leu54, Asn196, Asp53, Gln52, Ile197, Gly199, Asp198
T494 14222-14224 Sentence denotes 8.
T495 14226-14528 Sentence denotes Anaferine –3.86 1.47 mM Tyr313, Glu309, Leu303, Lys304, Gln957 –5.0 213.05 µM Ser967, Ser975, Val976, Leu977, Arg1000, Asn978, Gly744, Asp745, Met740, Phe855, Tyr741, Leu966, Asn856, Val963, Lys964 –72.56 –58.62 –13.94 0 Lys933, Ser929, Ile934, Ala930, Gln926, Thr719, Ser721, Ile720, Val722
T496 14529-14531 Sentence denotes 9.
T497 14533-14832 Sentence denotes Withasomnine –4.51 494.91 µM Ser316, Thr315, Glu298, Cys291, Thr302, Cys301, Thr274, Lys304, Ser50 –6.2 29.91 µM Ser1003, Leu962, Tyr1007, Gln957, Arg1014, Gln1010, Ala958, Thr1006, Gln965, Thr961 –73.49 –65.71 –7.78 0 Glu1111, Gln1113, Thr1105, Gln1106, Val1104, Thr912, Asn1119, Glu1092
T498 14833-14836 Sentence denotes 10.
T499 14838-15149 Sentence denotes Arbidol –3.14 4.99 mM Glu309, Tyr313, Gln314, Leu303, Thr302, Gln957, Thr961, Lys964 –5.8 56.89 µM Phe59, Thr33, Phe220, Thr286, Asp287, Ala288, Val289, Asp290, Leu293, Asp294, Leu296, Ser297, Lys300 –78.93 –72.29 –6.64 0 Thr618, Glu619, Gln644, Asn616, Val615, Asp614, Phe592, Cys590, Pro589, Thr589
T500 15150-15153 Sentence denotes 11.
T501 15155-15444 Sentence denotes Hydroxychloroquine –2.48 15.11 mM Ser50, Cys301, Glu298, Thr302, Thr315, Ser316 –6.1 35.2 µM Asp294, Leu296, Leu293, Ser297, Lys300, Val289, Asp287, Phe306, Thr33, Asn606, Thr602 –72.42 –62.92 –9.5 0 Val722, Thr724, Ile726, Ile934, Ser937, Leu938, Thr941, Ala944, Ser943, Ile726
T502 15445-15453 Sentence denotes Table 8.
T503 15455-15544 Sentence denotes Binding energies of WS phytoconstituents with papain like protease of SARS-CoV-2 (PDB ID:
T504 15545-15640 Sentence denotes 6W9C) in comparison to the FDA approved standard reference drugs (Procainamide and Cinacalcet).
T505 15641-15692 Sentence denotes     AutoDock v4.2.6 AutoDock vina iGEMDOCK v2.1
T506 15693-15695 Sentence denotes S.
T507 15696-15699 Sentence denotes No.
T508 15701-15851 Sentence denotes Ligands BE (kcal/mol) K d Interacting amino acids BE(kcal/mol) K d Interacting amino acids TE(kcal/mol) VDW HB EI Interacting amino acids
T509 15852-15854 Sentence denotes 1.
T510 15856-16153 Sentence denotes Withaferin A –8.74 393.84 nM Asn109, Leu162, Gly160, Gln269, Glu161, Val159, His89, Thr158 –9.8 61.88 nM His89, Val159, Gly160, Glu161,Leu162, Gln269, Asn109, Thr158 –101.80 –86.23 –15.57 0 Trp106, Ala107, Asn267, Asp108, Leu162, Gly163, Lys157, Asp164, Glu167, Tyr264, Pro248, Pro247
T511 16154-16156 Sentence denotes 2.
T512 16158-16484 Sentence denotes Withanolide A –10.19 34.04 nM Gln269, Asn109, Leu162, Glu161, Gly160, Val159, Thr158 –10.2 32.78 nM Asp286, Asn267, Asp164, Tyr264, Tyr273, Pro248, Gly163, Leu162, Lys157, Asp108, Ala107, Trp106, Gly266, Ala288, Lys105, Tyr268, Leu289 –103.61 –84.71 –18.90 0 Asn109, Val159, Thr158, Glu161, Gly160, Gln269, Leu162
T513 16485-16487 Sentence denotes 3.
T514 16489-16767 Sentence denotes Withanolide B –10.3 28.32 nM Gln269, Asn109, Leu162, Glu161, Gly160, Val159, His89, Thr158 –10.4 22.51 nM His89, Thr158, Gly160, Asn109,Gln269, Leu162, Val159 –104.57 –96.14 –8.43 0 Thr158, Leu162, Glu161, Gly160, His89, Asp108, Ser85, Ala86, Gly160, Val159, Asn109
T515 16768-16770 Sentence denotes 4.
T516 16772-17078 Sentence denotes Withanolide D –9.56 98.21 nM Gly160, Glu161, Asn109, Gln269, Cys270, Leu162, Cys160, Val159, Thr158, His89 –10.1 38.9 nM Thr158, His89, Glu161, Gly160, Asn109, Gln269, Leu162, Val159 –99.07 –91.72 –7.35 0 Pro59, Ala68, Arg65, Phe69, Thr74, Thr75, Pro77, Ile44, Lys45, Pro46, Met23, His47, Asn48
T517 17079-17081 Sentence denotes 5.
T518 17083-17351 Sentence denotes Withanolide E –9.05 231.88 nM Asn109, Gln269, Leu162, Gly160, Asp108, Glu161, His89 –10.6 15.57 nM Asp108, Thr158, Glu161, Val159, His89, Gly160, Leu162, Asn109, Gln269 –107.44 –76.48 –30.96 0 Thr158, Asn109, Gly160, Glu161, Leu162, Asp108, Val159, His89
T519 17352-17354 Sentence denotes 6.
T520 17356-17662 Sentence denotes Withanone –9.09 218.4 nM Val159, Gly160, Glu161, Asn109, Leu162, Gln269, Gln269 –10.1 38.83 nM Trp106, Glu167, Ala107, Trp93, Lys92, His89, Asp108, Lys157, Asp164, Tyr264, Gly163, Tyr273, Val165, Thr301, Pro248 –109.36 –87.06 –22.31 0 Asn109, Thr158, Gly160, Gln269,Glu161, Leu162, Val159,His89
T521 17663-17665 Sentence denotes 7.
T522 17667-18040 Sentence denotes Viscosalactone B –9.02 243.41 nM Ser85, Ala86, His89, Va159, Gly160, Asp108, Asn109, Gln269, Leu162,Glu161 –9.7 70.23 nM Lys92, His89, Val159, Trp93, Asp108, Leu162, Gly163, Tyr273, Tyr264, Pro248, Pro247, Thr301, Asp164, Lys105, Glu167, Trp106, Ala107, Glu161, Lys157 –102.08 –86.12 –15.96 0 Leu162, Glu161, Gly160, Val159, Thr158,Asn109, Asp108, Ala107, Trp106
T523 18041-18043 Sentence denotes 8.
T524 18045-18303 Sentence denotes Anaferine –6.43 19.24 µM Gly160, Asp108, Ala107, Trp93, Leu162, Glu161, Lys157 –6.0 39.69 µM Thr301, Tyr273, Tyr264, Trp106, Asp164, Pro248, Pro247, Met208, Arg166 –75.28 –68.35 –6.93 0 Ala68, Thr74, Phe79, Asp76, Pro77, Lys43, Arg65, Pro59, Leu58
T525 18304-18306 Sentence denotes 9.
T526 18308-18542 Sentence denotes Withasomnine –5.56 84.41 µM Asn109, Gln269, Cys270, Leu162, Gly160, Cys270 –7.2 4.50 µM Asp76, Pro59, Phe79, Leu80, Thr74, Ala68, Thr75, Arg65, Pro77, Leu58 –69.24 –69.24 0 0 Asp76, Pro77, Thr75, Leu80, Leu58, Pro59, Arg65
T527 18543-18546 Sentence denotes 10.
T528 18548-18796 Sentence denotes Procainamide –5.03 206.96 µM Glu161, Asn109, Leu162, Asp108, Gly160, Gln269, Cys270 –6.3 24.06 µM Asn109, Gln269, Leu162, Val159, His89, Asp108, Glu161, Gly160 –76.81 –66.66 –10.15 0 Leu162, Glu161, Gly160, Gln269,Asp108, Asn109,Cys270
T529 18797-18800 Sentence denotes 11.
T530 18802-19058 Sentence denotes Cinacalcet –6.44 19.17 µM Val159, Asp108, Gly160, Glu161, Leu162, His89, Val159 –8.8 344.50 nM Gly160, Asn109, Leu162, Gln269, Cys270, Glu161, Asp108 –81.40 –81.40 0 0 Thr158, Leu162, Glu161, Gly160, His89, Ser85, Ala86, Asn109, Val159, Asn108
T531 19059-19067 Sentence denotes Table 9.
T532 19069-19154 Sentence denotes Binding energies of WS phytoconstituents with SARS–CoV main protease/3CL-pro (PBB ID:
T533 19155-19248 Sentence denotes 1P9U) in comparison to the FDA approved standard reference drugs (Oberadilol and Poziotinib).
T534 19249-19300 Sentence denotes     AutoDock v4.2.6 AutoDock vina iGEMDOCK v2.1
T535 19301-19303 Sentence denotes S.
T536 19304-19307 Sentence denotes No.
T537 19309-19459 Sentence denotes Ligands BE (kcal/mol) K d Interacting amino acids BE(kcal/mol) K d Interacting amino acids TE(kcal/mol) VDW HB EI Interacting amino acids
T538 19460-19462 Sentence denotes 1.
T539 19464-19846 Sentence denotes Withaferin A –7.56 2.87 µM Thr47, Leu164, Pro188, Gln187, Glu165, Ser189, Met190, Gln191, Leu192, Asn168, Gly167, Leu166 –9.4 129.60 nM Gly126, Leu3, Cys284, Glu286, Arg4, Phe287, Lys5, Tyr280, Ser282, Ser279, Lys136 –116.60 –96.85 –19.75 0 Thr288, Thr290, Glu291, Arg294, Val299, Thr143, Tyr117, Cys116, Gly122, Ala115, Ser123, Gln8, Val150, Leu151, Glu152, Met6, Ser110
T540 19847-19849 Sentence denotes 2.
T541 19851-20173 Sentence denotes Withanolide A –8.93 285.01 nM Gly182, Gly183, Tyr184, Glu185, Leu192, Gln191, Met190, Ser189, Gln187, Val50 –10.9 345 nM Leu3, Arg4, Glu286, Tyr280, Phe287, Lys5, Cys284, Lys136, Ser279 –100.1 –84.54 –15.56 0 Phe272, Gly271, Leu268, Lys270, Asn269, Ser282, Leu283, Cys284, Asp285, Glu286, Lys136, Met198, Asn196
T542 20174-20176 Sentence denotes 3.
T543 20178-20513 Sentence denotes Withanolide B –8.12 1.12 µM Glu185, Gly183, Gly182, Tyr184, Ser189, Met190, Gln191, Leu192 –9.7 72.23 nM Lys270, Arg267, Leu268, Trp217, Phe218, Arg275, Gln256, Arg216, Thr254, Gly214 –104.12 –93.39 –10.74 0 Gly154, Asn153, Leu151, Glu152, Gly122, Tyr117, Ser123, Ala115, Thr143, Met6, Ser138, Ile140, Gln295, Arg294, Gly298
T544 20514-20516 Sentence denotes 4.
T545 20518-20867 Sentence denotes Withanolide D –7.68 2.34 µM Gly182, Tyr184, Glu185, Ser189, Met190, Gln191, Leu192, Glu193 –9.3 145.58 nM Glu54, Asn52, Tyr53, Arg40, Tyr81, Met57, Gln132, Ser131, Arg80, Val197, Thr239, Gly83 –111.44 –98.83 –12.61 0 Gly154, Asn153, Leu151, Glu152, Gln8, Gly122, Ser123,Cys116, Tyr117, Ala115, Thr143, Ile140, Ser138, Gln295, Met6, Arg294
T546 20868-20870 Sentence denotes 5.
T547 20872-21223 Sentence denotes Withanolide E –7.72 2.19 µM Glu185, Tyr184, Gly182, Gln132, Glu193, Gly194, Leu192, Gln191, Met190, Ser189 –9.0 240.98 nM Lys82, Gly83, Lys234, Ser131, Gln132, Ala107, Glu54, Tyr81, Arg80, Met57, Val197, Arg40, Thr239, Glu240 –104.61 –85.73 –18.88 0 Met6, Asn112, Ser110, Gln8, Val150, Glu152, Glu109, Thr288, Glu291, Gln295, Thr290, Arg294
T548 21224-21226 Sentence denotes 6.
T549 21228-21579 Sentence denotes Withanone –7.41 3.7 µM Glu193, Leu192, Gln191, Met190, Ser189, Glu185, Tyr184, Gly183, Gly182, Gln132 –9.1 212.78 nM Thr254, Arg216, Trp217, Arg275, Phe218, Lys260, Gln256, Leu268, Arg267, Lys270 –109.22 –100.63 –8.59 0 Arg294, Gln295, Ile140, Glu291, Glu152, Gly122, Ala115, Ser123, Met6, Gln8, Ala7, Ser110, Phe111, Val150, Asn112, Tyr149
T550 21580-21582 Sentence denotes 7.
T551 21584-21943 Sentence denotes Viscosalactone B –7.34 4.14 µM Leu192, Gly167, Leu166, Glu165, Leu164, Gln191, Met190, Ser189, Pro188, Gln187 –9.5 107.69 nM Lys5, Phe287, Glu286, Lys136, Met198, Asp285, Cys284, Leu283, Ser282, Arg4, Leu278, Ser279, Tyr280, Leu3 –100.67 –85.43 –15.24 0 Tyr125, Met6, Gly126, Lys5, Arg4, Leu3, Lys136, Leu278, Ser279, Tyr280, Cys284, Glu286, Phe287
T552 21944-21946 Sentence denotes 8.
T553 21948-22210 Sentence denotes Anaferine –6.19 29.14 µM Gly183, Glu185, Tyr184, Gly182, Gln191, Leu192, Glu193, Gln132 –6.8 10.34 µM Arg294, Gln295, Glu291, Gln8, Ser110, Lys5, Gly126, Ala7, Met6, Ser123, Gly122 –74.07 –60.38 –13.68 0 Tyr280, Leu3, Arg4, Lys5,Gly126, Tyr125, Val124
T554 22211-22213 Sentence denotes 9.
T555 22215-22526 Sentence denotes Withasomnine –6.06 36.09 µM Tyr53, Ile51, Ser189, Gln191, Gln187, Pro188, Asp186, Thr47, His41, Leu164, Glu165 –7.1 6.20 µM Arg294, Met6, Gln295, Glu291, Lys5, Asn112, Phe111, Gln8, Val150, Ser110, Leu151 –71.58 –63.14 –8.44 0 Ala79, Val60, Gly194, Met57, Ser58, Glu193, Gln132, Val197, Arg80, Thr195
T556 22527-22530 Sentence denotes 10.
T557 22532-22861 Sentence denotes Oberadilol –4.54 469.45 µM Glu185, Tyr184, Gly183, Gly182, Gln132, Glu193, Leu192, Gln191, Met190, Ser189 –8.7 401.24 nM Glu54, Tyr53, Arg40, Gly83, Val197, Arg80, Ser131, Thr239, Ala107, Glu240, Lys234, Lys82, Tyr81 –95.18 –81.58 –13.60 0 Trp217, Arg267, Leu268, Lys270, Phe272, Gly271, Gly273, Gly274, Arg275, Val219
T558 22862-22865 Sentence denotes 11.
T559 22867-23216 Sentence denotes Poziotinib –6.41 20.18 µM Thr195, Gly194, Glu193, Leu192, Gln191, Met159, Tyr184, Gly182, Gln132 –8.4 710.54 nM Met190, Gly167, Leu166, Ser189, Glu165, Ala141, Ile140, Phe139, Cys144, Thr47, His41, Pro188, Leu164, Gln187, Gln191 –103.87 –94.39 –9.49 0 Arg275, Gly274, Gly273, Trp217, Thr220, Asn221, Gly271, Lys270, Thr222, Arg267, Leu263
T560 23217-23226 Sentence denotes Table 10.
T561 23228-23315 Sentence denotes Binding energies of WS phytoconstituents with SARS-CoV-2 main protease/3CL-pro (PDB ID:
T562 23316-23409 Sentence denotes 6LU7) in comparison to the FDA approved standard reference drugs (Oberadilol and Poziotinib).
T563 23410-23461 Sentence denotes     AutoDock v4.2.6 AutoDock vina iGEMDOCK v2.1
T564 23462-23464 Sentence denotes S.
T565 23465-23468 Sentence denotes No.
T566 23470-23621 Sentence denotes Ligands BE (kcal/mol) K d Interacting amino acids BE(kcal/mol) Kd Interacting amino acids TE(kcal/mol) VDW HB EI Interacting amino acids  
T567 23622-23624 Sentence denotes 1.
T568 23626-23942 Sentence denotes Withaferin A –2.85 8.21 mM Tyr126, Gln127, Gly138, Va171, Gly170, Lys137, Lys5 –8.4 670.89 nM Arg105, Ile106, Val104, Ser158, Phe294,Phe112, Phe8, Thr111, Asp295, Asn151,Gln110, Thr292, Gln107 –98.51 –78.64 –19.87 0 Gly143, Ser144, Cys145, His163, Met165, Glu166, Gln189, Thr190, Asn142, Leu141, Phe140  
T569 23943-23945 Sentence denotes 2.
T570 23947-24256 Sentence denotes Withanolide A –5.26 139.0 µM Lys5, Gln127, Tyr126, Val125, Ser139, Lys137, Glu288, Glu290 –8.5 592.38 nM Asp289, Thr199, Glu290, Arg131, Lys137, Tyr239, Leu272, Leu287, Leu286, Met276, Gly275 –91.61 –70.18 –21.43 0 Gly179, Asn180, Phe181, Asn84, Cys85, Arg40, Phe185, Tyr54, Asn53, Pro52, Arg188  
T571 24257-24259 Sentence denotes 3.
T572 24261-24606 Sentence denotes Withanolide B –5.67 69.79 µM Ser139, Gly138, Lys137, Cys128, Glu290, Gln127, Tyr126, Val125 –8.3 845.65 nM Leu287, Tyr239, Tyr237, Leu272, Leu286, Asn238, Thr199, Asp289, Glu288, Arg131, Glu290, Lys137 –89.17 –72.53 –16.64 0 His163, His164, Met165, Cys145, Ser144, Phe140, Leu141, Asp142, Gly143, Thr25, Met149, Thr45, Ser46, Thr24  
T573 24607-24609 Sentence denotes 4.
T574 24611-24954 Sentence denotes Withanolide D –5.55 85.19 µM Tyr126, Gln127, Gly138, Ser139, His172, Gly170, Lys137, Lys5 –8.7 424.04 nM Tyr239, Leu287, Val204, Leu272, Tyr237, Asn238, Arg131, Lys137, Thr199, Leu286, Asp289 –104.35 –85.29 –19.06 0 Thr26, Leu27, Cys145, Gly143, Ser144, His164, Asn142, Met165, Glu166, Pro168, Thr190, Gln189, Arg188, Met49,His41  
T575 24955-24957 Sentence denotes 5.
T576 24959-25247 Sentence denotes Withanolide E –5.2 154.68 µM Tyr126, Gln127, Lys5, Glu290, Lys137, Gly138, Ser139 –8.1 1.16 µM Asn238, Asp289, Arg131, Lys137, Thr199, Leu286, Leu287, Tyr239, Leu272, Tyr237 –97.42 –70.98 –26.44 0 Arg131,Asn133, Ala194, Gly195, Asp289, Asp197, Thr196, Thr199, Thr198, Asn238  
T577 25248-25250 Sentence denotes 6.
T578 25252-25632 Sentence denotes Withanone –6.14 31.77 µM Val125, Tyr126, Gln127, Cys128, Ser139, Gly138, Lys137, Ala129, Glu290 –8.4 707.34 nM Leu286, Tyr239, Lys137, Asp197, Arg131, Thr198, Thr199, Asn238, Tyr237, Met276, Gly275, Leu272, Leu271, Leu287 –100.18 –88.69 –11.49 0 Thr24, Thr25, Thr26, His41, Gly143, Cys145, Ser144, His164, His163, His172, Phe140, Glu166, Leu141, Asn142, Met49, Ser46  
T579 25633-25635 Sentence denotes 7.
T580 25637-26009 Sentence denotes Viscosalactone B –4.86 274.4 µM Val104, Asn151, Phe8, Arg298, Gln127, Asp295, Phe294, Thr111, Thr292, Gln110, Gln107, Ile106, Arg105 –8.2 969.04 nM Gly278, Lys137, Asp289, Arg131, Tyr239, Thr199, Leu287, Leu286, Leu272, Gly275,Met276, Asn274, Asn277 –97.17 –67.45 –29.72 0 Tyr239, Asn238, Tyr237, Thr199, Leu287, Leu286, Ala285, Gly278, Asn277, Met276,Gly275  
T581 26010-26012 Sentence denotes 8.
T582 26014-26330 Sentence denotes Anaferine –5.13 174.99 µM Glu290, Cys128, Lys5, Gln127, Tyr126, Lys137 –5.7 66.02 µM Cys145, Asn142, Leu141, Phe140,Glu166, Ser144,His172,Met165, His164, Gln189, Asp187, Arg188, Met49, His41 –76.27 –67.75 –8.52 0 Thr25, Thr26, Leu27, Cys145, His163, Met165, Glu166,His172, Phe140, Leu141,Ser144, Gly143  
T583 26331-26333 Sentence denotes 9.
T584 26335-26631 Sentence denotes Withasomnine –5.22 149.2 µM Ser158, Ile152, Asp153, Asn151, Thr111, Asp295, Phe294, Thr292, Gln110 –6.2 28.68 µM Ile152, Phe8, Val104, Ile106, Gln110, Thr111, Asn151, Asp153, Phe294 –71.96 –60.03 –11.94 0 His41, His163, His164, Met165, Cys145, Ser144, His172, Glu166, Phe140, Leu141  
T585 26632-26635 Sentence denotes 10.
T586 26637-26961 Sentence denotes Oberadilol –2.23 23.18 mM Lys137, Glu290, Gln127, Tyr126, Lys5 –6.9 9.00 µM Leu286, Tyr239, Lys137, Asp197, Arg131, Thr198, Thr199, Asn238, Tyr237, Met276, Gly275, Leu272, Leu271, Leu287 –100.96 –94.41 –6.55 0 His163, Cys145, His164, Met165, Asn142, Glu166, Leu141, Leu167, Pro168, Gln189, Met49, Asp187, His41  
T587 26962-26965 Sentence denotes 11.
T588 26967-27341 Sentence denotes Poziotinib –4.49 513.87 µM Tyr126, Gln127, Cys128, Lys5, Ala129, Glu290, Lys137, Gly138, Ser139 7.7 2.20 µM Gly278, Ala285, Gly275, Tyr237, Leu272, Asn238, Tyr239, Thr199, Asp289, Arg131, Leu286, Lys137, Leu287, Met276 –111.32 –96.66 –14.66 0 His41, Cys145, His164, Asp187, Arg188, Met165, Gln189, Glu166, Thr190, Ala191, Gln192, Pro168, Phe140, Leu141, Asn142  
T589 27342-27351 Sentence denotes Table 11.
T590 27353-27445 Sentence denotes Binding energies of WS phytoconstituents with Nsp-10/Nsp-16 complex from SARS-CoV-2 (PDB ID:
T591 27446-27545 Sentence denotes 6W75) in comparison to the FDA approved standard reference drugs (Losartan and Hydroxychloroquine).
T592 27546-27597 Sentence denotes     AutoDock v4.2.6 AutoDock vina iGEMDOCK v2.1
T593 27598-27600 Sentence denotes S.
T594 27601-27604 Sentence denotes No.
T595 27606-27759 Sentence denotes Ligands BE (kcal/mol) K d Interacting amino acids BE(kcal/mol) K d Interacting amino acids TE(kcal/mol) VDW HB EI Interacting amino acids  
T596 27760-27762 Sentence denotes 1.
T597 27764-28207 Sentence denotes Withaferin A –9.33 144.58 nM Asp6906, Asn7095, Ser6907, Thr6908, Leu7093, Leu6909, Val7092, Ser7089, Ser7090, Val7092 –10.0 40.98 nM Lys6968, Glu7001, Ser6999, Thr6970, Ser7000, Asn6996, Lys6844, Asn6841, Tyr6930, Gly6871, Asp6928, Pro6932, Ser6872, Met6929, Gly6869, Leu6898, Asp6897, Asn6899 –99.04 –82.04 –17 0 Tyr6828, Ser6999, Ser7000, Thr6970, Glu7001, Asn6996, Lys6844, Lys6968, Asn6841, Asp6928, Tyr6930, Gly6871, Ser6872  
T598 28208-28210 Sentence denotes 2.
T599 28212-28651 Sentence denotes Withanolide A –10.38 24.67 nM Ala6905, Asp6906, Lys4346, Ser6907, Thr6908, Leu6909, Ile6910, Ser7090, Leu7093, Val7092, Ser7090 –10.4 23.67 nM Pro6932, Tyr6930, Asn6899, Asp6931, Leu6898, Asp6897, Met6929, Gly6869, Ser6872, Gly6871, Asn6841, Lys6844, Lys6968, Glu7001, Thr6970, Ser6999 –101.39 –78.76 –22.63 0 Gly6871, Gly6869, Asn6899, Asp6897, Leu6898, Asp6912, Cys6913, Phe6947, Asp6931, Lys6933, Pro6932, Met6929, Asp6928  
T600 28652-28654 Sentence denotes 3.
T601 28656-29101 Sentence denotes Withanolide B –10.09 39.9 nM Lys4346, Cys4330, His4333, Val6902, Ser6903, Phe6901, Asp6900, Thr6908, Ile6910, Leu6909, Val7092, Ser7090 –11.0 1.98 nM Lys6844, Asn6841, Asp6928, Lys6968, Tyr6930, Gly6871, Gly6869, Asp6931, Leu6898, Cys6913, Met6929, Phe6947, Asp6897, Asn6899, Ser6872, Pro6932 –103.08 –95.57 –7.51 0 Val4274, Ile4334, Asp4335, Ile4334, Cys4332, Arg4331, Thr4292, Ile4291, Pro4290, Gln4289, Ala4271, Phe4272, Ala4273  
T602 29102-29104 Sentence denotes 4.
T603 29106-29526 Sentence denotes Withanolide D –9.58 94.36 nM Val7092, Ser7089, Ser7090, Asp7091, Leu6909, Thr6908, Ser6907, Asp6906, Lys4346 –10.5 27.89 nM Lys6844, Asn6841, Asp6928, Ser6872, Tyr6930, Gly6871, Met6929, Gly6869, Leu6898, Asp6897, Asp6899, Pro6932, Asp6931, Lys6968, Thr6970, Glu7001, Ser6999 –110.77 –85.34 –25.43 0 Gly4341, Phe4342, Cys4343, Asp6906, Lys4346, Gly4347, Lys4348, Val4310, Arg6884, Thr6889, Gly6890, Asn7096  
T604 29527-29529 Sentence denotes 5.
T605 29531-29915 Sentence denotes Withanolide E –8.96 272.55 nM His4333, Phe6901, Val6902, Leu6909, Ser6903, Thr6908, Lys4346, Ser6907, Asp6906, Val7092 –9.8 62.56 nM His4333, Cys4332, Phe4272, Thr4292, Ile4291, Ala4271, Gln4289, Asn4293, Arg4331, Val6876, Lys6874, Gly6875, Val6902 –104.92 –92.21 –12.72 0 Tyr7020, Leu6820, Glu6821, Lys6822, Asp6942, Trp6974, Asn6941, Glu6940, Glu6971, His6972, Lys6939  
T606 29916-29918 Sentence denotes 6.
T607 29920-30280 Sentence denotes Withanone –10.17 34.9 nM Cys4330, His4333, Val6901, Asp6900, Phe6901, Thr6908, Ile6910, Leu6909, Ser7090, Val7092 –9.8 63.56 nM Val7092, Asp7091, Thr6915, Leu7093, Asp6912, Gly6911, Leu6898, Ser7089, Ile6910, Leu6909,Ser7090 –105.42 –91.03 –14.39 0 Ala4273, Cys4332, Val4274, Ile4334, Ala4276, Asp4335, Pro4337, Tyr4329, His4336, Asn4338, Pro4339  
T608 30281-30283 Sentence denotes 7.
T609 30285-30717 Sentence denotes Viscosalactone B –9.03 238.8 nM Asp6900, Leu7093, Val7092, Gly6911, Asp7091, Ser7090, Ile6910, Leu6909, Thr6908, Ser6907, Asp6906 –9.9 57.78 nM His4336, Ile4334, Asp4335, Tyr4329, Cys4330, His4333, Val6902, Ile6910, Asp6900, Val7092, Leu6909, Ser7089, Ser7090, Thr6908 –119.11 –103.53 –15.58 0 Thr4292, Ile4291, Pro4290, Gln4289, Tyr4283, Ala4271, Phe4272, Arg4331, Cys4332, Ile4334, Asp4335, Tyr4329, Val4274, Ala4273  
T610 30718-30720 Sentence denotes 8.
T611 30722-31005 Sentence denotes Anaferine –7.1 6.25 µM Asp4335, Asp6900, Phe6901, Ile6910, Thr6908 –6.3 22.67 nM Leu6819, Tyr7020, Val7021, Asp7018, Leu6820, Met6818, Arg6817 –86.35 –74.35 –12 0 Gly6911, Asp6912, Cys6913, Phe6947, Leu6898, Asp6897, Gly6871, Gly6869, Met6929, Tyr6930, Asp6928, Phe6947  
T612 31006-31008 Sentence denotes 9.
T613 31010-31281 Sentence denotes Withasomnine –6.06 36.03 µM Val7092, Asp7091, Ser7090, Ile6910, Leu6909, Ser7089 –8.0 1.23 µM Tyr7020, Leu6820, Met6818, Leu6819, Ala7024, Arg6817, Val7021, Asp7018 –74.52 –65.96 –8.56 0 Thr4292,Arg4331, Ile4291, Pro4290, Gln4289, Tyr4283, Phe4272, Ala4271,  
T614 31282-31285 Sentence denotes 10.
T615 31287-31666 Sentence denotes Losartan –6.49 17.54 µM Thr6908, Leu6909, Ile6910, Asp6900, Ser7090, Ser7089, Val7092 –8.3 780.68 nM Ala4273, Val4274, Asp4335, His4333, Ala4271, Ile4334, Pro4290, Gln4289, Thr4292, Ile4291, Cys4332, Phe4272, Arg4331, Gly6875, Lys6874, Val6876 –104.17 –75.33 –28.84 0 Gln6957, Gln6956, Glu7062, Lys6958, Lys6921, Ile7080, Leu6959, Leu6961, Tyr7009, Ile6955, His6984  
T616 31667-31670 Sentence denotes 11.
T617 31672-32116 Sentence denotes Hydroxychloroquine –4.93 244.14 µM Thr6908, Ile6910, Ser6907, Leu6909, Ser7090, Ser7089, Val7092 –6.7 11.70 µM Gly6869, Gly6871, Asn6841, Tyr6930, Pro6932, Ser6872, Asp6873, Asn6899, Asp6897,Leu6898, Met6929 –80.22 –69.44 −10.78 0 Lys6968, Asp6928, Gly6871, Gly6869, Met6929, Asp6897,A sn6899, Leu6898, Tyr6930, Pro6932, Ser6872   Withasomnine was found to bind near or at the active site of SARS-Co-V main protease 3CL-pro (PDB ID:
T618 32117-32362 Sentence denotes 1P9U; Table 9), whereas anaferine was found to interact with the active site residues Cys145, Glu166, Ser144, Met165, His163, His164, Gln189, Asp187, Arg188, Met49 and His41 present at the active site of SARS-CoV-2 main protease 3CL-pro (PDB ID:
T619 32363-32379 Sentence denotes 6LU7; Table 10).
T620 32380-32566 Sentence denotes The 3CL-pro active site has been found to be evolutionarily conserved between SARS-CoV and SARS-CoV-2 (Báez-Santos et al., 2015; Chen et al., 2020; Guy et al., 2005; Zhang et al., 2020).
T621 32567-32759 Sentence denotes In the same manner, the other seven phytoconstituents also displayed potent binding to the active site of SARS-CoV-2 3CL-pro except viscosalactone B as predicted by AutoDock vina and iGEMDOCK.
T622 32760-32830 Sentence denotes The active site residues have been written in bold in Tables 9 and 10.
T623 32831-32951 Sentence denotes As far as viral PL-pro and human ACE2 are concerned, WS phytoconstituents displayed allosteric binding to these enzymes.
T624 32952-33074 Sentence denotes On the other hand, withanolide A displayed strong binding to SARS-CoV spike glycoprotein (Table 6; BE: −9.78 kcal/mol, Kd:
T625 33075-33149 Sentence denotes 67.23 nM), SARS-CoV-2 spike glycoprotein (Table 7; BE: −7.18 kcal/mol, Kd:
T626 33150-33224 Sentence denotes 5.48 µM), SARS-CoV 3CL-pro main protease (Table 9; BE: –8.93 kcal/mol, Kd:
T627 33225-33307 Sentence denotes 285.01 nM) and SARS-CoV-2 Nsp10/Nsp-16 complex (Table 11; BE: −10.38 kcal/mol, Kd:
T628 33308-33318 Sentence denotes 24.67 nM).
T629 33319-33501 Sentence denotes Interestingly, withanolide A exhibited almost 1000× times stronger binding to SARS-CoV main protease as compared to standard reference drugs arbidol (Table 6; BE: −4.91 kcal/mol, Kd:
T630 33502-33569 Sentence denotes 251.65 µM) and hydroxychloroquine (Table 6; BE: −5.25 kcal/mol, Kd:
T631 33570-33581 Sentence denotes 142.18 µM).
T632 33582-33765 Sentence denotes The same binding profile was observed for withanolide A with respect to SARS-CoV-2 spike glycoprotein as compared to standard reference drugs arbidol (Table 7; BE: −3.14 kcal/mol, Kd:
T633 33766-33831 Sentence denotes 4.99 mM) and hydroxychloroquine (Table 7; BE: −2.48 kcal/mol, Kd:
T634 33832-33842 Sentence denotes 15.11 mM).
T635 33843-33998 Sentence denotes Withanolide A also displayed a 1000× stronger binding to Nsp-10/Nsp-16 complex from SARS-CoV-2 in comparison to losartan (Table 11; BE: −6.49 kcal/mol, Kd:
T636 33999-34066 Sentence denotes 17.54 µM) and hydroxychloroquine (Table 11; BE: −4.93 kcal/mol, Kd:
T637 34067-34077 Sentence denotes 244.14 µM)
T638 34078-34185 Sentence denotes Withanone also displayed significant binding to SARS-Cov-2 main protease (Table 10; BE: −6.14 kcal/mol, Kd:
T639 34186-34282 Sentence denotes 31.77 µM) in comparison to standard reference drug oberadilol (Table 10; BE: −2.23 kcal/mol, Kd:
T640 34283-34293 Sentence denotes 23.18 mM).
T641 34294-34461 Sentence denotes The best docking poses of the WS phytoconstituents with respect to the human ACE2 receptor and viral target proteins have been depicted in Table 12 (Tables 12.1–12.7).
T642 34462-34566 Sentence denotes Binding studies on WS constituents to unbound spike receptor-binding domain (RBD) of SARS-CoV-2 (PDB ID:
T643 34567-34760 Sentence denotes 6M0J) and binding of WS phytoconstituents with SARS-CoV-2 spike receptor-binding domain (RBD) bound with ACE2 have been provided as supplementary data files ST1, SFI, ST2 and SF2, respectively.
T644 34761-34770 Sentence denotes Table 12.
T645 34772-34861 Sentence denotes Best docking poses of human and viral target proteins with selected WS phytoconstituents.
T646 34862-34916 Sentence denotes Ligands AutoDock v4.2.6 AutoDock vina iGEMDOCK v2.1
T647 34917-34922 Sentence denotes 12.1.
T648 34923-34999 Sentence denotes Best docking poses of WS phytoconstituents with human ACE2 receptor (PDB ID:
T649 35000-35087 Sentence denotes 1O8A) in comparison to the FDA approved standard reference drugs (Arbidol and Losartan)
T650 35088-35100 Sentence denotes Withaferin A
T651 35101-35114 Sentence denotes Withanolide A
T652 35115-35128 Sentence denotes Withanolide B
T653 35129-35142 Sentence denotes Withanolide D
T654 35143-35156 Sentence denotes Withanolide E
T655 35157-35166 Sentence denotes Withanone
T656 35167-35183 Sentence denotes Viscosalactone B
T657 35184-35193 Sentence denotes Anaferine
T658 35194-35206 Sentence denotes Withasomnine
T659 35207-35214 Sentence denotes Arbidol
T660 35215-35223 Sentence denotes Losartan
T661 35224-35229 Sentence denotes 12.2.
T662 35230-35314 Sentence denotes Best docking poses of WS phytoconstituents with SARS-CoV spike glycoprotein (PDB ID:
T663 35315-35412 Sentence denotes 5WRG) in comparison to the FDA approved standard reference drugs (Arbidol and Hydroxychloroquine)
T664 35413-35425 Sentence denotes Withaferin A
T665 35426-35439 Sentence denotes Withanolide A
T666 35440-35453 Sentence denotes Withanolide B
T667 35454-35467 Sentence denotes Withanolide D
T668 35468-35481 Sentence denotes Withanolide E
T669 35482-35491 Sentence denotes Withanone
T670 35492-35508 Sentence denotes Viscosalactone B
T671 35509-35518 Sentence denotes Anaferine
T672 35519-35531 Sentence denotes Withasomnine
T673 35532-35539 Sentence denotes Arbidol
T674 35540-35558 Sentence denotes Hydroxychloroquine
T675 35559-35564 Sentence denotes 12.3.
T676 35565-35651 Sentence denotes Best docking poses of WS phytoconstituents with SARS-CoV-2 spike glycoprotein (PDB ID:
T677 35652-35745 Sentence denotes 6VXX) in comparison to FDA approved standard reference drugs (Arbidol and Hydroxychloroquine)
T678 35746-35758 Sentence denotes Withaferin A
T679 35759-35772 Sentence denotes Withanolide A
T680 35773-35786 Sentence denotes Withanolide B
T681 35787-35800 Sentence denotes Withanolide D
T682 35801-35814 Sentence denotes Withanolide E
T683 35815-35824 Sentence denotes Withanone
T684 35825-35841 Sentence denotes Viscosalactone B
T685 35842-35851 Sentence denotes Anaferine
T686 35852-35864 Sentence denotes Withasomnine
T687 35865-35872 Sentence denotes Arbidol
T688 35873-35891 Sentence denotes Hydroxychloroquine
T689 35892-35897 Sentence denotes 12.4.
T690 35898-35989 Sentence denotes Best docking poses of WS phytoconstituents with papain like protease of SARS-CoV-2 (PDB ID:
T691 35990-36084 Sentence denotes 6W9C) in comparison to the FDA approved standard reference drugs (Procainamide and Cinacalcet)
T692 36085-36097 Sentence denotes Withaferin A
T693 36098-36111 Sentence denotes Withanolide A
T694 36112-36125 Sentence denotes Withanolide B
T695 36126-36139 Sentence denotes Withanolide D
T696 36140-36153 Sentence denotes Withanolide E
T697 36154-36163 Sentence denotes Withanone
T698 36164-36180 Sentence denotes Viscosalactone B
T699 36181-36190 Sentence denotes Anaferine
T700 36191-36203 Sentence denotes Withasomnine
T701 36204-36216 Sentence denotes Procainamide
T702 36217-36227 Sentence denotes Cinacalcet
T703 36228-36233 Sentence denotes 12.5.
T704 36234-36321 Sentence denotes Best docking poses of WS phytoconstituents with SARS-CoV main protease/3CL-pro (PBB ID:
T705 36322-36414 Sentence denotes 1P9U) in comparison to the FDA approved standard reference drugs (Oberadilol and Poziotinib)
T706 36415-36427 Sentence denotes Withaferin A
T707 36428-36441 Sentence denotes Withanolide A
T708 36442-36455 Sentence denotes Withanolide B
T709 36456-36469 Sentence denotes Withanolide D
T710 36470-36483 Sentence denotes Withanolide E
T711 36484-36493 Sentence denotes Withanone
T712 36494-36510 Sentence denotes Viscosalactone B
T713 36511-36520 Sentence denotes Anaferine
T714 36521-36533 Sentence denotes Withasomnine
T715 36534-36544 Sentence denotes Oberadilol
T716 36545-36555 Sentence denotes Poziotinib
T717 36556-36561 Sentence denotes 12.6.
T718 36562-36651 Sentence denotes Best docking poses of WS phytoconstituents with SARS-CoV-2 main protease/3CL-pro (PDB ID:
T719 36652-36744 Sentence denotes 6LU7) in comparison to the FDA approved standard reference drugs (Oberadilol and Poziotinib)
T720 36745-36757 Sentence denotes Withaferin A
T721 36758-36771 Sentence denotes Withanolide A
T722 36772-36785 Sentence denotes Withanolide B
T723 36786-36799 Sentence denotes Withanolide D
T724 36800-36813 Sentence denotes Withanolide E
T725 36814-36823 Sentence denotes Withanone
T726 36824-36840 Sentence denotes Viscosalactone B
T727 36841-36850 Sentence denotes Anaferine
T728 36851-36863 Sentence denotes Withasomnine
T729 36864-36874 Sentence denotes Oberadilol
T730 36875-36885 Sentence denotes Poziotinib
T731 36886-36891 Sentence denotes 12.7.
T732 36892-36986 Sentence denotes Best docking poses of WS phytoconstituents with Nsp-10/Nsp-16 complex from SARS-CoV-2 (PDB ID:
T733 36987-37085 Sentence denotes 6W75) in comparison to the FDA approved standard reference drugs (Losartan and Hydroxychloroquine)
T734 37086-37098 Sentence denotes Withaferin A
T735 37099-37112 Sentence denotes Withanolide A
T736 37113-37126 Sentence denotes Withanolide B
T737 37127-37140 Sentence denotes Withanolide D
T738 37141-37154 Sentence denotes Withanolide E
T739 37155-37164 Sentence denotes Withanone
T740 37165-37181 Sentence denotes Viscosalactone B
T741 37182-37191 Sentence denotes Anaferine
T742 37192-37204 Sentence denotes Withasomnine
T743 37205-37213 Sentence denotes Losartan
T744 37214-37232 Sentence denotes Hydroxychloroquine