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PMC:7755033 / 71143-77335 JSONTXT

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LitCovid-PubTator

Id Subject Object Predicate Lexical cue tao:has_database_id
955 180-185 Gene denotes Nsp10 Gene:43740578
956 186-189 Gene denotes Nsp Gene:43740578
957 829-835 Gene denotes Nsp-10 Gene:43740578
958 26-31 Gene denotes spike Gene:43740568
959 594-599 Gene denotes spike Gene:43740568
962 15-25 Species denotes SARS-CoV-2 Tax:2697049
963 89-97 Species denotes SARS-CoV Tax:694009
964 169-179 Species denotes SARS-CoV-2 Tax:2697049
965 326-334 Species denotes SARS-CoV Tax:694009
966 583-593 Species denotes SARS-CoV-2 Tax:2697049
967 856-866 Species denotes SARS-CoV-2 Tax:2697049
968 263-276 Chemical denotes withanolide A
969 389-396 Chemical denotes arbidol MESH:C086979
970 407-409 Chemical denotes BE
971 446-464 Chemical denotes hydroxychloroquine MESH:D006886
972 475-477 Chemical denotes BE
973 553-566 Chemical denotes withanolide A
974 653-660 Chemical denotes arbidol MESH:C086979
975 671-673 Chemical denotes BE
976 708-726 Chemical denotes hydroxychloroquine MESH:D006886
977 737-739 Chemical denotes BE
978 772-785 Chemical denotes Withanolide A
979 884-892 Chemical denotes losartan MESH:D019808
980 904-906 Chemical denotes BE
981 942-960 Chemical denotes hydroxychloroquine MESH:D006886
999 1300-1304 Gene denotes ACE2 Gene:59272
1000 1601-1605 Gene denotes ACE2 Gene:59272
1001 1663-1666 Gene denotes ST2 Gene:6761
1002 1671-1674 Gene denotes SF2 Gene:6426
1003 1653-1656 Gene denotes ST1 Gene:6386
1004 1554-1559 Gene denotes spike Gene:43740568
1005 1437-1442 Gene denotes spike Gene:43740568
1006 1488-1491 Gene denotes PDB Gene:5131
1007 1055-1065 Species denotes SARS-Cov-2 Tax:2697049
1008 1294-1299 Species denotes human Tax:9606
1009 1476-1486 Species denotes SARS-CoV-2 Tax:2697049
1010 1543-1553 Species denotes SARS-CoV-2 Tax:2697049
1011 1253-1255 Species denotes WS Tax:126910
1012 1410-1412 Species denotes WS Tax:126910
1013 1517-1519 Species denotes WS Tax:126910
1014 1007-1016 Chemical denotes Withanone MESH:C560597
1015 1166-1176 Chemical denotes oberadilol
1018 1723-1728 Species denotes human Tax:9606
1019 1769-1771 Species denotes WS Tax:126910
1112 1906-1910 Gene denotes ACE2 Gene:59272
1120 1900-1905 Species denotes human Tax:9606
1127 1874-1876 Species denotes WS Tax:126910
1134 1995-2002 Chemical denotes Arbidol MESH:C086979
1135 2007-2015 Chemical denotes Losartan
1136 2017-2029 Chemical denotes Withaferin A
1137 2030-2043 Chemical denotes Withanolide A
1138 2044-2055 Chemical denotes Withanolide MESH:D054358
1139 2058-2069 Chemical denotes Withanolide MESH:D054358
1140 2072-2083 Chemical denotes Withanolide MESH:D054358
1205 4261-4263 Species denotes WS Tax:126910
1211 4992-4996 Species denotes rats Tax:10116
1212 5098-5100 Species denotes WS Tax:126910
1213 4776-4783 Chemical denotes carbons MESH:D002244
1214 5004-5010 Chemical denotes Caco-2
1215 5080-5092 Chemical denotes withanolides MESH:D054358
1217 5278-5280 Species denotes WS Tax:126910
1219 5664-5666 Species denotes WS Tax:126910
1221 6057-6059 Species denotes WS Tax:126910
1228 6168-6170 Species denotes WS Tax:126910

LitCovid-sentences

Id Subject Object Predicate Lexical cue
T625 4-78 Sentence denotes 67.23 nM), SARS-CoV-2 spike glycoprotein (Table 7; BE: −7.18 kcal/mol, Kd:
T626 79-153 Sentence denotes 5.48 µM), SARS-CoV 3CL-pro main protease (Table 9; BE: –8.93 kcal/mol, Kd:
T627 154-236 Sentence denotes 285.01 nM) and SARS-CoV-2 Nsp10/Nsp-16 complex (Table 11; BE: −10.38 kcal/mol, Kd:
T628 237-247 Sentence denotes 24.67 nM).
T629 248-430 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 431-498 Sentence denotes 251.65 µM) and hydroxychloroquine (Table 6; BE: −5.25 kcal/mol, Kd:
T631 499-510 Sentence denotes 142.18 µM).
T632 511-694 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 695-760 Sentence denotes 4.99 mM) and hydroxychloroquine (Table 7; BE: −2.48 kcal/mol, Kd:
T634 761-771 Sentence denotes 15.11 mM).
T635 772-927 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 928-995 Sentence denotes 17.54 µM) and hydroxychloroquine (Table 11; BE: −4.93 kcal/mol, Kd:
T637 996-1006 Sentence denotes 244.14 µM)
T638 1007-1114 Sentence denotes Withanone also displayed significant binding to SARS-Cov-2 main protease (Table 10; BE: −6.14 kcal/mol, Kd:
T639 1115-1211 Sentence denotes 31.77 µM) in comparison to standard reference drug oberadilol (Table 10; BE: −2.23 kcal/mol, Kd:
T640 1212-1222 Sentence denotes 23.18 mM).
T641 1223-1390 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 1391-1495 Sentence denotes Binding studies on WS constituents to unbound spike receptor-binding domain (RBD) of SARS-CoV-2 (PDB ID:
T643 1496-1689 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 1690-1699 Sentence denotes Table 12.
T645 1701-1790 Sentence denotes Best docking poses of human and viral target proteins with selected WS phytoconstituents.
T646 1791-1845 Sentence denotes Ligands AutoDock v4.2.6 AutoDock vina iGEMDOCK v2.1
T647 1846-1851 Sentence denotes 12.1.
T648 1852-1928 Sentence denotes Best docking poses of WS phytoconstituents with human ACE2 receptor (PDB ID:
T649 1929-2016 Sentence denotes 1O8A) in comparison to the FDA approved standard reference drugs (Arbidol and Losartan)
T650 2017-2029 Sentence denotes Withaferin A
T651 2030-2043 Sentence denotes Withanolide A
T652 2044-2057 Sentence denotes Withanolide B
T653 2058-2071 Sentence denotes Withanolide D
T654 2072-2085 Sentence denotes Withanolide E
T655 2086-2095 Sentence denotes Withanone
T656 2096-2112 Sentence denotes Viscosalactone B
T657 2113-2122 Sentence denotes Anaferine
T658 2123-2135 Sentence denotes Withasomnine
T659 2136-2143 Sentence denotes Arbidol
T660 2144-2152 Sentence denotes Losartan
T661 2153-2158 Sentence denotes 12.2.
T662 2159-2243 Sentence denotes Best docking poses of WS phytoconstituents with SARS-CoV spike glycoprotein (PDB ID:
T663 2244-2341 Sentence denotes 5WRG) in comparison to the FDA approved standard reference drugs (Arbidol and Hydroxychloroquine)
T664 2342-2354 Sentence denotes Withaferin A
T665 2355-2368 Sentence denotes Withanolide A
T666 2369-2382 Sentence denotes Withanolide B
T667 2383-2396 Sentence denotes Withanolide D
T668 2397-2410 Sentence denotes Withanolide E
T669 2411-2420 Sentence denotes Withanone
T670 2421-2437 Sentence denotes Viscosalactone B
T671 2438-2447 Sentence denotes Anaferine
T672 2448-2460 Sentence denotes Withasomnine
T673 2461-2468 Sentence denotes Arbidol
T674 2469-2487 Sentence denotes Hydroxychloroquine
T675 2488-2493 Sentence denotes 12.3.
T676 2494-2580 Sentence denotes Best docking poses of WS phytoconstituents with SARS-CoV-2 spike glycoprotein (PDB ID:
T677 2581-2674 Sentence denotes 6VXX) in comparison to FDA approved standard reference drugs (Arbidol and Hydroxychloroquine)
T678 2675-2687 Sentence denotes Withaferin A
T679 2688-2701 Sentence denotes Withanolide A
T680 2702-2715 Sentence denotes Withanolide B
T681 2716-2729 Sentence denotes Withanolide D
T682 2730-2743 Sentence denotes Withanolide E
T683 2744-2753 Sentence denotes Withanone
T684 2754-2770 Sentence denotes Viscosalactone B
T685 2771-2780 Sentence denotes Anaferine
T686 2781-2793 Sentence denotes Withasomnine
T687 2794-2801 Sentence denotes Arbidol
T688 2802-2820 Sentence denotes Hydroxychloroquine
T689 2821-2826 Sentence denotes 12.4.
T690 2827-2918 Sentence denotes Best docking poses of WS phytoconstituents with papain like protease of SARS-CoV-2 (PDB ID:
T691 2919-3013 Sentence denotes 6W9C) in comparison to the FDA approved standard reference drugs (Procainamide and Cinacalcet)
T692 3014-3026 Sentence denotes Withaferin A
T693 3027-3040 Sentence denotes Withanolide A
T694 3041-3054 Sentence denotes Withanolide B
T695 3055-3068 Sentence denotes Withanolide D
T696 3069-3082 Sentence denotes Withanolide E
T697 3083-3092 Sentence denotes Withanone
T698 3093-3109 Sentence denotes Viscosalactone B
T699 3110-3119 Sentence denotes Anaferine
T700 3120-3132 Sentence denotes Withasomnine
T701 3133-3145 Sentence denotes Procainamide
T702 3146-3156 Sentence denotes Cinacalcet
T703 3157-3162 Sentence denotes 12.5.
T704 3163-3250 Sentence denotes Best docking poses of WS phytoconstituents with SARS-CoV main protease/3CL-pro (PBB ID:
T705 3251-3343 Sentence denotes 1P9U) in comparison to the FDA approved standard reference drugs (Oberadilol and Poziotinib)
T706 3344-3356 Sentence denotes Withaferin A
T707 3357-3370 Sentence denotes Withanolide A
T708 3371-3384 Sentence denotes Withanolide B
T709 3385-3398 Sentence denotes Withanolide D
T710 3399-3412 Sentence denotes Withanolide E
T711 3413-3422 Sentence denotes Withanone
T712 3423-3439 Sentence denotes Viscosalactone B
T713 3440-3449 Sentence denotes Anaferine
T714 3450-3462 Sentence denotes Withasomnine
T715 3463-3473 Sentence denotes Oberadilol
T716 3474-3484 Sentence denotes Poziotinib
T717 3485-3490 Sentence denotes 12.6.
T718 3491-3580 Sentence denotes Best docking poses of WS phytoconstituents with SARS-CoV-2 main protease/3CL-pro (PDB ID:
T719 3581-3673 Sentence denotes 6LU7) in comparison to the FDA approved standard reference drugs (Oberadilol and Poziotinib)
T720 3674-3686 Sentence denotes Withaferin A
T721 3687-3700 Sentence denotes Withanolide A
T722 3701-3714 Sentence denotes Withanolide B
T723 3715-3728 Sentence denotes Withanolide D
T724 3729-3742 Sentence denotes Withanolide E
T725 3743-3752 Sentence denotes Withanone
T726 3753-3769 Sentence denotes Viscosalactone B
T727 3770-3779 Sentence denotes Anaferine
T728 3780-3792 Sentence denotes Withasomnine
T729 3793-3803 Sentence denotes Oberadilol
T730 3804-3814 Sentence denotes Poziotinib
T731 3815-3820 Sentence denotes 12.7.
T732 3821-3915 Sentence denotes Best docking poses of WS phytoconstituents with Nsp-10/Nsp-16 complex from SARS-CoV-2 (PDB ID:
T733 3916-4014 Sentence denotes 6W75) in comparison to the FDA approved standard reference drugs (Losartan and Hydroxychloroquine)
T734 4015-4027 Sentence denotes Withaferin A
T735 4028-4041 Sentence denotes Withanolide A
T736 4042-4055 Sentence denotes Withanolide B
T737 4056-4069 Sentence denotes Withanolide D
T738 4070-4083 Sentence denotes Withanolide E
T739 4084-4093 Sentence denotes Withanone
T740 4094-4110 Sentence denotes Viscosalactone B
T741 4111-4120 Sentence denotes Anaferine
T742 4121-4133 Sentence denotes Withasomnine
T743 4134-4142 Sentence denotes Losartan
T744 4143-4161 Sentence denotes Hydroxychloroquine
T745 4163-4167 Sentence denotes 3.4.
T746 4169-4281 Sentence denotes Bioavailability radar and score as parameters for analysis of pharmacokinetic properties of WS phytoconstituents
T747 4282-4406 Sentence denotes Pharmacokinetics and pharmacodynamics are two interlinked terms in drug development having a mutual influence on each other.
T748 4407-4519 Sentence denotes Bioavailability radar offers a first glimpse into the pharmaceutical properties of a prospective drug candidate.
T749 4520-4834 Sentence denotes By convention, the pink area represents the optimal biological range for each physiochemical property including lipophilicity (XLOGP3 range 0.7–5.0), size (MW range 150–500), polarity (TPSA range 20–130 Å2), solubility (log S ≤ 6), saturation (fraction of carbons in sp3 hybridization ≤0.25), and flexibility (≤9).
T750 4835-5039 Sentence denotes The Abbot Bioavailability Score62 is identical, but attempts to determine whether a compound is likely to have oral bioavailability score of at least 10% in rats and/or Caco-2 permeability (Martin, 2005).
T751 5040-5216 Sentence denotes As is evident from Figure 2A and B, all withanolides from WS exhibited a significant bioavailability radar and score as comparable to the standard reference FDA-approved drugs.
T752 5217-5420 Sentence denotes Figure 2. (A) Bioavailability radar and score prediction of WS phytoconstituents using SwissADME. (B) Bioavailability radar and score prediction of FDA–approved reference standard drugs using SwissADME.
T753 5422-5426 Sentence denotes 3.5.
T754 5428-5477 Sentence denotes Druglikeness and Bioactivity score (BAS) analysis
T755 5478-5652 Sentence denotes Biological targets of prospective drug candidates can be classified into ion channels, proteases, kinases, G-protein coupled receptors (GPCRs), nuclear receptors and enzymes.
T756 5653-5765 Sentence denotes The BAS of WS phytoconstituents was determined using web-based software Molinspiration (www.molinspiration.com).
T757 5766-6010 Sentence denotes As a general rule, it is known that if the BAS > 0.0, then the drug candidate is physiologically active; if it is in the range −5.0 to 0.0; then the drug candidate is moderately active, and if the BAS< −5.0, then the drug candidate is inactive.
T758 6011-6138 Sentence denotes It is evident from Table 13, that most of the WS phytoconstituents had positive values with respect to the following receptors.
T759 6140-6146 Sentence denotes 3.5.1.
T760 6148-6163 Sentence denotes As GPCR ligands