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PMC:7755033 / 38159-40105 JSONTXT

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LitCovid-PubTator

Id Subject Object Predicate Lexical cue tao:has_database_id
752 81-85 Gene denotes ACE2 Gene:59272
753 517-521 Gene denotes ACE2 Gene:59272
754 1250-1254 Gene denotes ACE2 Gene:59272
755 1481-1485 Gene denotes ACE2 Gene:59272
756 637-643 Gene denotes PL-pro Gene:43740578
757 555-560 Gene denotes spike Gene:43740568
758 75-80 Species denotes human Tax:9606
759 96-104 Species denotes SARS-CoV Tax:694009
760 109-119 Species denotes SARS-CoV-2 Tax:2697049
761 173-183 Species denotes SARS-CoV-2 Tax:2697049
762 511-516 Species denotes human Tax:9606
763 532-535 Species denotes SAR Tax:2698737
764 536-539 Species denotes CoV Tax:11118
765 544-554 Species denotes SARS-CoV-2 Tax:2697049
766 599-609 Species denotes SARS-CoV-2 Tax:2697049
767 1244-1249 Species denotes human Tax:9606
768 1475-1480 Species denotes human Tax:9606
769 1762-1772 Species denotes SARS-CoV-2 Tax:2697049
770 32-34 Species denotes WS Tax:126910
771 465-467 Species denotes WS Tax:126910
772 670-672 Species denotes WS Tax:126910
773 1021-1023 Species denotes WS Tax:126910
774 1215-1217 Species denotes WS Tax:126910
775 625-632 Chemical denotes 3CL-pro
776 1287-1298 Chemical denotes withanolide MESH:D054358
777 1303-1314 Chemical denotes withanolide MESH:D054358
778 1319-1330 Chemical denotes withanolide MESH:D054358
779 1335-1349 Chemical denotes viscosalactone
780 1354-1364 Chemical denotes withaferin
781 1369-1378 Chemical denotes anaferine
782 1381-1392 Chemical denotes withanolide MESH:D054358
783 1397-1406 Chemical denotes withanone MESH:C560597
784 1409-1421 Chemical denotes withasomnine MESH:C568582
785 1505-1507 Chemical denotes BE
786 1581-1588 Chemical denotes arbidol MESH:C086979
787 1599-1601 Chemical denotes BE
788 1637-1645 Chemical denotes losartan MESH:D019808
789 1783-1785 Chemical denotes BE
790 1831-1843 Chemical denotes procainamide MESH:D011342
791 1854-1856 Chemical denotes BE
792 1892-1902 Chemical denotes cinacalcet MESH:D000069449
793 1913-1915 Chemical denotes BE

LitCovid-sentences

Id Subject Object Predicate Lexical cue
T398 0-138 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 139-376 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 377-624 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 625-644 Sentence denotes 3CL-pro and PL-pro.
T402 645-860 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 861-976 Sentence denotes The common interacting amino acids between the three softwares have been written in italicized form in Tables 5–11.
T404 977-1108 Sentence denotes As is evident from Tables 5–11, most of the WS phytoconstituents exhibited potent binding kinetics to the above-mentioned proteins.
T405 1109-1422 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 1423-1529 Sentence denotes Withanolide B exhibited a 1000× stronger binding to human ACE2 receptor (Table 5; BE: −10.21 kcal/mol, Kd:
T407 1530-1622 Sentence denotes 32.78 nM) as compared to standard reference drugs, arbidol (Table 5; BE: −6.69 kcal/mol, Kd:
T408 1623-1679 Sentence denotes 12.47 µM) and losartan (Table 5; BE: –6.72 kcal/mol, Kd:
T409 1680-1690 Sentence denotes 11.86 µM).
T410 1691-1805 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 1806-1876 Sentence denotes 28.32 nM) as compared to procainamide (Table 8; BE −5.03 kcal/mol, Kd:
T412 1877-1935 Sentence denotes 206.96 µM) and cinacalcet (Table 8; BE −6.44 kcal/mol, Kd:
T413 1936-1946 Sentence denotes 19.17 µM).