Table 3.

Calculated binding free energy values with MM-PBSA method

	Van der Waal energy (kJ/mol)	Electrostattic energy (kJ/mol)	Polar solvation energy (kJ/mol)	SASA energy (kJ/mol)	Binding energy (kJ/mol)
3CL-Hydroxygenkwanin	− 127.381 ± 16.705	− 54.940 ± 23.944	122.307 ± 23.076	− 14.046 ± 0.895	− 74.060 ± 12.541
ACE2-Eupatin	− 161.364 ± 16.258	− 147.513 ± 23.864	255.502 ± 28.956	− 18.165 ± 0.737	− 71.540 ± 24.104
MAPK3-Licochalcone B	− 91.817 ± 16.409	− 169.094 ± 20.751	206.876 ± 28.292	− 14.699 ± 1.102	− 68.734 ± 17.678
TP53-Glycyrol	− 193.772 ± 13.218	− 75.282 ± 14.264	149.156 ± 15.680	− 18.208 ± 1.034	− 138.106 ± 12.919
PIK3CA-Epicatechin	− 141.128 ± 11.715	− 68.751 ± 8.263	150.805 ± 13.631	− 16.720 ± 0.724	− 75.794 ± 14.521
JAK2-Aloe emodin	− 118.689 ± 14.170	− 72.671 ± 13.641	140.475 ± 14.320	− 15.367 ± 0.987	− 66.252 ± 16.431