Multistaged In Silico Discovery of the Best SARS-CoV-2 Main Protease Inhibitors amongst 3009 Clinical and FDA-Approved Compounds

Table 3

Docking binding energy (kcal/mol) of the tested compounds against M^pro (PDB ID: 5R84).

Serial	Compounds	Name	RMSD value (Å)	Docking score (kcal/mol)	No. of H-bonds	No. of hydrophobic bonds
1	GWS		0.56	−6.51	3	3
2	68	Ramelteon	1.45	−6.49	2	3
3	163	Rolipram	1.68	−5.64	1	2
4	169	Venlafaxine hydrochloride	1.20	−5.98	1	3
5	224	Prilocaine	1.19	−6.05	2	4
6	286	Gemfibrozil	1.29	−6.23	3	6
7	325	Lomustine	1.11	−5.98	2	2
8	339	Nefiracetam	1.23	−6.12	2	5
9	400	Aminoglutethimide	1.13	−5.73	0	2
10	419	S-(+)-Rolipram	0.91	−6.35	1	3
11	497	Piperine	0.89	−6.23	1	3
12	552	Ciclopirox	1.56	−5.65	2	0
13	675	Mepivacaine hydrochloride	0.78	−6.05	2	3
14	686	Meptazinol hydrochloride	1.11	−5.78	0	3
15	829	Hyoscyamine	1.40	−6.15	1	3
16	854	Desvenlafaxine	1.23	−5.64	2	2
17	911	Cyclandelate	1.38	−6.89	3	6
18	1113	Hexylresorcinol	0.67	−5.80	1	3
19	1186	Loxoprofen	0.88	−6.40	2	1
20	2296	3-n-Butylphathlide	0.85	−5.64	0	3
21	2325	Mepivacaine	0.85	−6.19	2	5
22	2334	Tiletamine Hydrochloride	1.09	−5.80	0	3
23	2340	Fenipentol	0.95	−5.78	1	0
24	2351	Ropivacaine	1.36	−6.38	2	5
25	2384	Tasimelteon	0.89	−6.45	2	8
26	2395	Venlafaxine	1.41	−6.44	2	3
27	2553	Amylmetacresol	1.25	−5.66	1	2
28	2840	Levobupivacaine	0.75	−6.65	3	7
29	2865	Atropine	1.36	−6.01	1	3
30	2901	Homosalate	0.89	−5.36	0	6

The bold values indicate that the number is based on the number of compounds.