| Id |
Subject |
Object |
Predicate |
Lexical cue |
| T248 |
0-7 |
Sentence |
denotes |
2.11.1. |
| T249 |
9-33 |
Sentence |
denotes |
Playmolecule open server |
| T250 |
34-264 |
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 |
265-315 |
Sentence |
denotes |
6M0J) and SARS CoV-2 papain like protease (PDB ID: |
| T252 |
316-336 |
Sentence |
denotes |
6W9C), respectively. |
| T253 |
337-648 |
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 |
649-806 |
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. |
