TABLE 5.

Binding free energy of top phytocompounds against S-ACE2 and M^pro.

S.No	Compound name	ΔGbind	ΔGcovalent	ΔGcoulomb	ΔGHBond	ΔGLipo	ΔGSolvGB	ΔGvdW
S-ACE2 (6M0J)
1	Beta-sitosterol	−28.87	2.95	−1.10	−1.18	−11.78	25.09	−33.04
2	Beta-elemene	−26.17	4.88	−1.54	−0.81	−12.01	28.59	−33.00
Mpro (5R82)
3	Beta-sitosterol	−33.21	5.57	−5.28	−1.01	−15.17	21.19	−38.50
4	Beta-chlorogenin	−40.59	1.93	−9.35	−0.47	−15.47	17.90	−35.20