Table 3.

Interactions and binding energies of ligands with SARS-CoV-2 3CL protease (PDB ID: 6M2Q).

Sl. No.	Ligand	Receptor-Chain (A)	Interaction	Distance	E (kcal/mol)
Oleuropein	C22 32	O PRO108	(A) H-donor	3.42	−0.7
	O2 11	N THR 111	(A) H-acceptor	3.26	−3.3
	O2 11	OG1 THR111	(A) H-acceptor	3.24	−0.8
δ-Hederin	O6 36	OE1 GLU288	H-donor	3.02	−2.7
	O8 38	NZ LYS 5	(A) H-acceptor	2.92	−6.3
	O2 43	N ASP 289	(A) H-acceptor	3.39	−1.1
Dithymoquinone			hydrophobic interaction	4	0.0
Zinc Oxide			Ionic and hydrophobic interaction	4	0.0