Table 2.

MMPBSA based total binding free energies along with its constituent energies for the selected bioactive molecules.

Complex	Total Binding Free Energy (kJ/mol)	Van der Waals Energy (kJ/mol)	Electrostatic energy (kJ/mol)	Polar solvation energy (kJ/mol)	SASA energy (kJ/mol)
Barrigenol	−76.073	−161.943	−103.552	205.191	−15.769
Kaempferol	−66.259	−123.574	−51.059	120.275	−11.902
Myricetin	−65.663	−145.387	−52.664	145.288	−12.900