| Id |
Subject |
Object |
Predicate |
Lexical cue |
| T80 |
0-4 |
Sentence |
denotes |
2.3. |
| T81 |
6-55 |
Sentence |
denotes |
Protein ligand interactions and molecular docking |
| T82 |
56-215 |
Sentence |
denotes |
Protein ligand docking was conducted using GLIDE module of Schrödinger (Release, 2018) which performs all the docking calculations using OPLS 2005 force field. |
| T83 |
216-355 |
Sentence |
denotes |
A total of 2652 FDA approved drugs were screened against spike protein and main protease of SAR-CoV-2 through molecular docking approaches. |
| T84 |
356-717 |
Sentence |
denotes |
The virtual screening of compounds against the target protein was conducted using two docking methodologies, initially through a rapid screening of large set of compounds using high throughput virtual screening (HTVS) method followed by further screening a subset of top scoring HTVS compounds with a more precise and accurate extra precise (XP) docking method. |
| T85 |
718-841 |
Sentence |
denotes |
Protein ligand complexes were ranked using GlideScore function to predict the binding efficacy of ligands with the protein. |
| T86 |
842-1021 |
Sentence |
denotes |
The docked complex with the lowest docking score was selected for further molecular dynamic simulation analysis to elucidate the inhibition mechanism against SARS-CoV-2 infection. |
