Table 1.

Ligands with their binding energy and Lipinski rule parameters from the PDB for 6YNQ from SARS-CoV-2

Sr. No.	Ligand	Docking score (kcal/mol)	MW (g/mol)	Rotatable bonds	H-bond acceptors	H-bond donors	TPSA	LOGP	Follow lipinski	Violations
1	Inhibitor	– 5.6	160.21	0	1	0	17.07	2.11	YES	0
2	Favipiravir	– 5.5	157.10	1	4	2	88.84	0.39	YES	0
3	Remdesivir	– 8.6	602.58	14	12	4	213.36	3.40	NO	2
4	Rutin	– 8.7	610.52	6	16	10	269.43	0.46	NO	3
5	Baicalein	– 7.9	270.24	1	5	3	90.90	2.43	YES	0
6	Fisetin	– 7.3	286.24	1	6	4	111.13	1.50	YES	0
7	Astragalin	– 8.5	448.38	4	11	7	190.28	1.29	NO	2
8	Chrysin	– 7.1	254.24	1	4	2	70.67	2.27	YES	0
9	Epigallocatechin	– 6.8	306.27	1	7	6	130.61	0.98	YES	1
10	Icaritin	– 6.3	368.38	4	6	3	100.13	3.26	YES	0
11	Isoquercetin	– 8.1	464.38	4	12	8	210.51	0.94	NO	2
12	Isorhamnetin	– 7.4	316.26	2	7	4	120.36	2.35	YES	0
13	Isovitexin	– 7.5	432.38	3	10	7	181.05	1.97	YES	1
14	Kaempferol	– 6.6	286.24	1	6	4	111.13	1.70	YES	0
15	Laricitrin	– 7.8	332.26	2	8	5	140.59	2.24	YES	0
16	Laricitrin 3 glucoside	– 8.4	494.4	5	13	8	219.74	1.89	NO	2
17	Luteolin	– 6.9	286.24	1	6	4	111.13	1.86	YES	0
18	Myricetin	– 7.1	318.24	1	8	6	151.59	1.08	YES	1
19	Quercetin	– 7.2	302.24	1	7	5	131.36	1.63	YES	0
20	Quercetin 7 galactoside	– 7.8	464.38	4	12	8	210.51	1.84	NO	2
21	Quercitrin	– 8.3	448.38	3	11	7	190.28	1.60	NO	2
22	Syringetin	– 7.3	346.29	3	8	4	129.59	1.77	YES	0
23	Trifolin	– 8.5	448.38	4	11	7	190.28	1.44	NO	2
24	Vitexin	– 8.0	432.38	3	10	7	181.05	1.63	YES	1