TABLE 4.
Binding free energy (kcal/mol) approximation of drug molecules (Tellimagrandin I, SaikosaponinB2, Hesperidin, and (-)-Epigallocatechin Gallate) against RNA dependent RNA polymerase (RdRp).
Compounds | ∆Gbinding | ∆EvdW | ∆Eelectrostatic | ∆EGB | ∆ESURF | ∆Ggas | ∆Gsolv |
---|---|---|---|---|---|---|---|
Tellimagrandin I | −32.43 ± 3.06 | −48.45 ± 2.65 | −12.64 ± 4.14 | 34.41 ± 3.94 | −5.75 ± 0.19 | −61.10 ± 4.88 | 28.66 ± 3.93 |
SaikosaponinB2 | −42.43 ± 3.25 | −64.57 ± 2.33 | −26.24 ± 3.16 | 56.38 ± 6.15 | −7.99 ± 0.23 | −90.81 ± 7.52 | 48.38 ± 6.11 |
Hesperidin | −22.72 ± 3.64 | −37.35 ± 2.64 | −24.56 ± 5.70 | 44.06 ± 5.04 | −4.87 ± 0.29 | −61.91 ± 6.26 | 39.19 ± 4.96 |
(-)-Epigallocatechin gallate | −24.17 ± 2.73 | −39.95 ± 2.18 | −4.96 ± 0.23 | 25.97 ± 5.95 | −5.23 ± 0.36 | −44.91 ± 6.76 | 20.73 ± 3.80 |