Table 2.  Ligand-amino acid interactions of top eight scoring natural polyphenols against the SARS-CoV-2 RdRp.
S. No.  Compound name  Binding energy (kcal/mol)  No. of non-covalent interactions  Involved amino acids
1  TF3  −9.9  17  W617, K551, S549, D623, R836, S814, E811, F812, C813, D761, D618, S759, Y619, C622, R553, K621, D760
2  TF2b  −9.6  13  K551, Y619, D760, K798, W617, W800, D761, F812, C813, E811, D618, S549, A550
3  TF1  −9.6  12  W617, D761, D760, Y619, R553, K621, P620, F793, D164, S795, K798, D618
4  TF2a  −9.3  14  C813, F812, D761, D760, D618, K798, K551, A550, S549, K621, Y619, W800, W617, E811
5  Hesperidin  −8.8  13  Y619, D618, K798, S795, M794, P793, D164, V166, P620, K621, D623, R555, Y455
6  EGCG  −7.3  9  D623, Y619, K621, S795, C622, D618, M794, P620, K798
7  Myricetin  −7.2  10  W617, W800, D760, E811, K798, D618, Y619, C622, D761, F812
8  Quercetagetin  −7.0  8  R553, K545, K621, D623, C622, D760, P620, Y619
9  Remdesivir (Control)  −7.7  13  R553, K621, C622, D760, E811, W800, K798, P620, Y455, R624, Y619, D618, D761
10  GTP (Control)  −7.9  15  R624, T556, D623, D760, Y619, C622, K621, D452, A554, R553, Y455, R555, D761, D618, P620