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PMC:7755033 / 28968-29740 JSONTXT

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LitCovid-PubTator

Id Subject Object Predicate Lexical cue tao:has_database_id
491 274-277 Gene denotes PDB Gene:5131
492 223-226 Gene denotes PDB Gene:5131
493 181-191 Species denotes SARS CoV-2 Tax:2697049
494 241-251 Species denotes SARS CoV-2 Tax:2697049
495 659-669 Species denotes SARS-Cov-2 Tax:2697049
496 709-719 Species denotes SARS CoV-2 Tax:2697049
497 11-13 Species denotes WS Tax:126910
498 192-197 Gene denotes spike Gene:43740568
499 37-49 Chemical denotes withanolides MESH:D054358
500 683-694 Chemical denotes withanolide MESH:D054358
501 466-470 Disease denotes HTMD

LitCovid-sentences

Id Subject Object Predicate Lexical cue
T250 0-230 Sentence denotes Two of the WS phytoconstituents viz. withanolides A and B showing significant binding to selected viral target proteins were subjected to molecular dynamics simulation studies with SARS CoV-2 spike receptor binding domain (PDB ID:
T251 231-281 Sentence denotes 6M0J) and SARS CoV-2 papain like protease (PDB ID:
T252 282-302 Sentence denotes 6W9C), respectively.
T253 303-614 Sentence denotes The playmolecule web platform (https://www.playmolecule.com/SimpleRun/) is publicly available at www.playmolecule.org and uses high-throughput molecular dynamics (HTMD), a python-based framework in order to perform simple molecular-simulation-based drug discovery (Raimondas et al., 2019; Rossell et al., 2017).
T254 615-772 Sentence denotes The MD simulation was run for 3 ns for both SARS-Cov-2 glycoprotein–withanolide A complex and SARS CoV-2 papain like protease-withanolide B complex at 300 K.