Table 1.

Chemical structures and docking results of phytoconstituents on Mpro of SARS-CoV-2.

Comp. No.	Name	PubChem ID	Chemical structure	Docking score against Mpro (kcal/mol) (PDB ID: 6LU7)	Glide emodel (kcal/mol)
1	Procyanidin A3	16129741		−12.86	−68.210
2	Acetoside	5281800		−11.974	−61.801
3	Rutin	5280805		−11.187	−95.135
4	Solanine	262500		−10.301	−81.460
5	Procyanidin A4	53349182		−10.005	−66.051
6	Procyanidin B4	147299		−9.940	−60.339
7	Hypericin	3663		−9.560	−85.277
8	Quercetagetin	5281680		−9.407	−67.987
9	Procyanidin	107876		−9.209	−62.543
10	Astragalin	5282102		−9.120	−71.431
11	Procyanidin A1	5089889		−9.204	−63.702
12	Baicalin	64982		−8.818	−66.079
13	Procyanidin B2	122738		−8.557	−57.315
14	Salicin	439503		−8.448	−49.230
15	Theaflavin	135403798		−8.383	−79.414
16	Emodin-8-glucoside	99649		−8.211	−67.011
17	Hinokiflavone	5281627		−8.130	−87.255
18	Quercitrin	5280459		−8.121	−43.916
19	Procyanidin C2	11182062		−8.107	−63.103
20	Indican	441564		−8.084	−40.609
21	Chebulic acid	71308174		−8.077	−72.474
22	Amentoflavone	5281600		−7.981	−54.006
23	(-)-Catechin gallate	6419835		−7.956	−85.457
24	Fisetin	5281614		−7.940	−53.530
25	Procyanidin C1	169853		−7.814	−58.015
26	(-)-Epicatechin gallate	107905		−7.857	−88.167
27	Morin	5281670		−7.631	53.217
28	Garcinol	174159		−7.551	−60.652
29	Glycyrrhizic acid	14982		−7.549	−69.351
30	Sweroside	161036		−7.547	−36.098
31	Wikstromol	99938		−7.547	−64.848
32	Baicalein	5281605		−7.463	−52.709
33	Myricetin	5281672		−7.311	−60.412
34	Kaempferol	5280863		−7.307	−54.359
35	Procyanidin A2	124025		−7.302	−59.071
36	Calystegine C1	385737		−7.234	−46.486
37	Chrysin	5281607		−7.162	−48.230
38	Genistein	5280961		−7.138	−52.315
39	Arbutin	440936		−7.137	−43.350
40	Apigenin	5280443		−7.090	−52.242
41	Curcumin	969516		−7.077	−62.444
42	Luteoline	5280445		−7.071	−56.330
43	Robinetin	5281692		−7.057	−60.290
44	Theaflavin-3,3′-digallate	135403795		−7.010	−117.336
45	Ipolamiide	442425		−6.996	−45.556
46	(-)-Gallocatechin gallate	199472		−6.847	−86.726
47	(-)-Catechin	73160		−6.709	−51.988
48	Mangiferin	5281647		−6.651	−63.973
49	Rhamnetin	5281691		−6.578	−55.659
50	Cyanidin	128861		−6.535	−63.976
51	Epitheaflavin monogallate	135625500		−6.505	−109.923
52	Cordifoliside A	101676711		−6.428	−71.467
53	Ellagic acid	5281855		−6.393	−48.814
54	Calanolide	1201		−6.391	−50.372
55	Morelloflavone	5464454		−6.300	−72.764
56	Aloe emodin	10207		−6.229	−46.278
57	Scutellarin	185617		−6.137	−69.299
58	Cordifoliside C	101676208		−6.123	−59.081
59	Cordifoliside B	101676207		−5.965	−58.814
60	N3 (Co-crystal ligand)	-		−7.93	−118.489

Bold values show the top docking scores.