Table 10 Binding free energy calculations of top drug candidate against RdRp DENV-2 by MM/PBSA method.

Compound	Van der Waals	INT	GAS	PBSUR	PBCAL	PBSOL	PBELE	Total binding energy
Chlortalidone	− 29.48	0.02	− 29.46	− 4.06	17.54	13.48	17.54	− 15.98
Clofazimine	− 41.83	0.03	− 41.8	− 6.78	23	16.22	23	− 25.58
Lumacaftor	− 40.41	0.06	− 40.35	− 5.97	22.59	16.62	22.59	− 23.73
Valdecoxib	− 24.51	0.04	− 24.47	− 4.32	9.34	5.02	9.34	− 19.45
ZINC01532028	− 38.63	0	− 38.63	− 5.37	24.12	18.74	24.12	− 19.89
ZINC01619649	− 37.38	0.04	− 37.33	− 4.49	18.97	14.48	18.97	− 22.86
ZINC13378516	− 41.43	0	− 41.43	− 5.15	20.71	15.56	20.71	− 25.87
ZINC14824819	− 52.57	0	− 52.57	− 5.75	32.39	26.64	32.39	− 25.93
ZINC95913991	− 28	0	− 28	− 4.08	15.05	10.97	15.05	− 17.03

GAS: Total gas phase energy.
INT = internal energy arising from bond, angle, and dihedral terms in the MM force field.
PBSUR /GB: Nonpolar contribution to the solvation free energy.
PBCAL/GB = the electrostatic contribution to the solvation free energy.
PBSOL/GBSOL = sum of non-polar and polar contributions to solvation.
PBELE/GBELE = sum of the electrostatic solvation free energy and MM electrostatic energy.

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