Table 4.

MM/GBSA binding free energy change profiles of known Mpro inhibitors and selected top five fungal metabolites with SARS-CoV2-Mpro docked complexes.

Ligand	ΔGBind (Kcal/mol)	ΔGCoulomb (Kcal/mol)	ΔGHbond (Kcal/mol)	ΔGLipo (Kcal/mol)	ΔGPacking (Kcal/mol)	ΔGvdW (Kcal/mol)
Known Mpro inhibitors interacting with SARS-CoV2-Mpro
N1	−35.02	−32.35	−4.62	−17.29	−0.49	−64.78
11b	−65.58	−49.74	−3.29	−14.46	−4.60	−49.15
11a	−60.92	−42.28	−3.17	−16.51	−2.93	−57.49
N9	−36.31	−40.27	−4.02	−12.25	0	−44.89
N3	−65.95	−44.61	−3.83	−16.15	−0.77	−70.46
Top five fungal metabolites interacting with SARS-CoV2-Mpro
Poh 3	−28.28	−37.25	−7.09	−14.52	0	−54.88
Epi-phelligrin A	−35.71	−18.48	−3.29	−11.17	−2.37	−33.34
Sterenin M	−49.57	−39.75	−3.71	−10.71	−2.24	−49.98
Termitomycamide B	−39.62	−32.31	−1.96	−17.02	−2.79	−50.23
Enokipodin D	−34.52	−15.43	−0.83	−09.17	0	−31.14

Note, meaning of abbreviations used in the table are as follows.

Coulomb—Coulomb energy.

Hbond—Hydrogen-bonding correction.

Lipo—Lipophilic energy.

Packing—Pi-Pi packing correction.

vdW—Van der Waals energy.