Table 2.

Comparative molecular docking studies between 4g and reported medicinal compounds as anti-SARS-CoV-2 agents.

Entry	Compound name	Binding energy (Kcal/mol)
		Main protease (MPro)				Papain-like protease (PLPro)
		Metal-free active site (PDB ID: 7AEH)	ZnII-Containing active site (PDB ID: 7MHK)	Allosteric site I (PDB ID: 7VLP)	Allosteric site II (PDB ID: 7MHK)	Active site (PDB ID: 6WX4)	Allosteric site (PDB ID: 6WX4)
1	4g	−8.5	−7.7	−6.4	−8.1	−8.4	−7.8
2	Atazanavir	−7.1	−6.9	−5.5	−7.3	−6.4	−6.6
3	Azelastine	−7.5	−7.2	−6.1	−7.7	−7	−7.1
4	Baicalein	−7.3	−7.1	−6.3	−7.3	−7	−7.1
5	Baricitinib	−7.6	−7.4	−5.5	−7.3	−7.3	−6
6	Bedaquiline	−7.3	−7.6	−5.4	−7.4	−7.2	−7.5
7	Bemnifosbuvir	−7.5	−7.2	−5.8	−7.4	−7.1	−6.4
8	Boceprevir	−7.1	−7.1	−5.5	−7.2	−7.2	−5.7
9	Calpeptin	−6.1	−6.3	−4.8	−6.5	−5.8	−5.5
10	Carfilzomib	−6.5	−7	−6.2	−6.3	−6.3	−5.8
11	Carmofur	−6.2	−6.2	−4.9	−6.4	−6.4	−5.7
12	Cinnoxicam	−7.9	−7.8	−6.5	−8.4	−7.2	−6.7
13	Cobicistat	−6.2	−7.3	−5.9	−7.4	−7.3	−5.8
14	Darunavir	−7.6	−7	−5.8	−7.9	−7.1	−6.1
15	Dexamethasone	−7.8	−7.5	−5.4	−7.4	−7.6	−5.8
16	Ebselen	−6.2	−6.7	−5.3	−6.5	−6.1	−6.1
17	Edoxudine	−6.4	−6.4	−5.2	−6	−6.1	−5.6
18	Efonidipine	−7.3	−8.5	−6.1	−8.6	−7.8	−6.5
19	Elbasvir	−8.7	−7.5	−6.3	−8.7	−7.9	−7
20	Elexacaftor	−7.8	−7.8	−6.5	−8.7	−7.6	−6.7
21	Ensitrelvir	−9.9	−8.2	−6.6	−8.6	−7.8	−7.2
22	Famotidine	−6.2	−6.1	−4.8	−5.3	−6.8	−5
23	Favipiravir	−5.7	−5.5	−5.3	−5.5	−5.8	−5.1
24	Galidesivir	−6.6	−6.2	−6.1	−6	−6.5	−5.8
25	GC-376	−6.9	−7.5	−5.6	−7.8	−7.2	−6
26	Grazoprevir	−7.4	−7.2	−6.4	−7.8	−6.6	−6
27	GRL-0617	−7	−7.1	−6.5	−7.7	−7.7	−6.9
28	GS-441524	−6.6	−6.7	−5.1	−6.5	−6.4	−6
29	Idarubicin	−8.5	−7.4	−6.2	−7.8	−7.3	−6.8
30	Ifenprodil	−7.6	−6.9	−7	−7.2	−7	−6.6
31	Indinavir	−7.6	−7.3	−6.6	−7.7	−7.6	−7
32	Ivacaftor	−7.2	−7	−5.9	−8.4	−7.1	−6.6
33	Lapatinib	−8.4	−7.9	−7	−8.1	−7.8	−7.4
34	Lercanidipine	−7.9	−7.7	−5.1	−7.7	−7.5	−6.4
35	Lopinavir	−7.3	−7.3	−5.8	−7.1	−7.3	−6.4
36	Lufotrelvir	−7.6	−7.4	−5.6	−7.6	−7.8	−5.7
37	Lumacaftor	−8.9	−9.1	−7.9	−9.3	−8.9	−8.1
38	Manidipine	−8.3	−7.1	−5.4	−8.3	−7.9	−6.8
39	Masitinib	−7.9	−8.2	−6.6	−9.3	−8.1	−7.5
40	MI-09	−8.3	−7.8	−5.8	−8.2	−8.5	−7.3
41	MI-23	−8.2	−8.3	−6.4	−8.1	−7.4	−6.8
42	MI-30	−8.1	−8	−6.4	−8.1	−7.9	−6.7
43	Mizoribine	−6.7	−6.7	−4.5	−6.4	−6	−5.6
44	ML-188	−7.3	−7	−5.6	−6.9	−7.1	−5.5
45	Molnupiravir	−7.3	−7	−5.7	−7	−7.4	−5.9
46	MPI3	−6.7	−7.1	−4.5	−6.7	−7.3	−5.4
47	Nelfinavir	−8.2	−7.2	−6.3	−8.1	−6.8	−6.4
48	Niclosamide	−7.3	−7.1	−5.4	−7	−7	−6.4
49	Nirmatrelvir	−8	−7.6	−5.8	−7	−8.2	−6.2
50	Oseltamivir	−5.9	−5.8	−4.2	−5.8	−6.3	−5.2
51	Paritaprevir	−7.7	−7.9	−7.6	−7.8	−8	−8.3
52	Pelitinib	−7.9	−7.3	−6.1	−7.7	−7.2	−6.6
53	Perampanel	−8.1	−7.5	−5.5	−7.6	−8	−7.3
54	Periciazine	−7.7	−7.8	−5.7	−6.8	−7.4	−6.4
55	Remdesivir	−7.9	−7.3	−5.1	−6.7	−7.3	−5.7
56	Ribavirin	−6.4	−6.3	−5.4	−6.3	−6.5	−5.3
57	Ritonavir	−6.9	−6.7	−6	−7.9	−6.4	−6.1
58	Rupintrivir	−7.6	−7.3	−5.6	−6.9	−7	−6
59	Saquinavir	−7.8	−7.9	−6.5	−9.9	−7.9	−7.1
60	Shikonin	−7.3	−6.8	−5.8	−7.2	−6.9	−7.6
61	Simeprevir	−8	−7.9	−6.8	−9.5	−7.6	−7.8
62	Sofosbuvir	−7.6	−7.5	−5.6	−7	−7.3	−6.4
63	Talampicillin	−8.4	−8.1	−6.8	−8.2	−8.3	−7.1
64	Telaprevir	−7.8	−7.1	−6	−7.8	−7	−5.7
65	Tezacaftor	−7.7	−7.6	−6.7	−8.5	−7.4	−6.9
66	Thapsigargin	−6.1	−5.9	−4.6	−6.6	−6	−4.3
67	Tideglusib	−7.1	−7.4	−6.3	−7.7	−7.6	−7.3
68	Tipranavir	−7.8	−6.6	−6.7	−8.1	−7.8	−7.5
69	Tolperisone	−5.8	−6.1	−5.2	−6.7	−6.3	−6.1
70	Tropifexor	−8.1	−8.6	−6.3	−8.6	−8.6	−7.1
71	UAWJ9-36-1	−7.6	−7.9	−5	−7.3	−6.5	−6
72	UAWJ9-36-3	−7.5	−7.7	−5.9	−7.5	−7.1	−6.3
73	Umifenovir	−6.2	−6.5	−4.5	−6	−6.4	−5.5
74	Vaniprevir	−8.3	−8.4	−7.3	−7	−7.1	−6