| Id |
Subject |
Object |
Predicate |
Lexical cue |
| T199 |
0-6 |
Sentence |
denotes |
2.5.1. |
| T200 |
8-16 |
Sentence |
denotes |
AutoDock |
| T201 |
17-278 |
Sentence |
denotes |
Molecular docking of selected phytoconstituents of WS against human ACE2 receptor, SARS-CoV and SARS-CoV-2 target proteins was performed using AutoDock 4.0/ADT version 4.2.6 program (Morris et al., 1998) and further validated using two additional softwares viz. |
| T202 |
279-401 |
Sentence |
denotes |
AutoDock vina and iGEMDOCK version 2.1 in order to investigate binding kinetics and binding modes to the refined proteins. |
| T203 |
402-502 |
Sentence |
denotes |
Grid spacing was set at 0.375 Å and the grid points in the X, Y and Z axes were set to 60 × 60 × 60. |
| T204 |
503-681 |
Sentence |
denotes |
The quest was based on the Lamarckian genetic algorithm (Miyamoto & Kollman, 1992; Oprea et al., 2001) and the binding energies of the results were subjected to further analysis. |
| T205 |
682-917 |
Sentence |
denotes |
Molecular docking computation and visualization of binding interactions of withanolide analogs to human ACE2 receptor and selected SARS-CoV and SARS-CoV-2 protein targets was done using Accelrys Biovia Discovery Studio version 2017 R2. |
| T206 |
918-1095 |
Sentence |
denotes |
The best possible orientation of the ligand(s) in the protein binding pocket was selected for analysis on the basis of lowest binding energy (BE) and dissociation constant (Kd). |
