Table 2.
Docking energy (kcal/mol) | ||||||
---|---|---|---|---|---|---|
ZINC ID | Autodock Vina | Autodock 4.2 | Estimated IC50 (nM) | H-Bonds | Hydrophobic interactions | |
1R0P | ZINC08234189 | −11.7 | −12.91 | 0.345 | P1158 M1160 | I1084, R1086, F1089, V1092, A1108, L1140, L1157, Y1159, M1211, D1228, M1229, Y1230, D1231, K1232 |
2RFS | ZINC03871891 | −10.4 | −10.54 | 18.76 | R1208 N1209 | V1092, L1140, L1157, M1160, D1164, M1211, A1221, D1222, Y1230 |