Molecular binding studies of anthocyanins with multiple antiviral activities against SARS-CoV-2

Bulletin of the National Research Centre

Table 1 Docking scores of top-scoring anthocyanins against SARS-CoV-2 targets

Compounds	SARS-CoV-2 3Cl pro	SARS-CoV-2 Helicase	SARS-CoV-2 RNA-dependent RNA polymerase	SARS-CoV-2 Spike protein	HUMAN ACE-2
C1	− 12.77	− 10.75	− 10.85	− 6.76	− 12.18
C2	− 10.67	− 10.93	− 10.10	− 10.07	− 13.26
C3	− 10.54	− 11.58	− 13.82	− 6.10	− 13.67
C4	− 7.51	− 11.72	− 10.22	− 7.32	− 11.42
C5	− 10.00	− 7.67	− 12.73	− 4.19	− 12.07
C6	− 7.69	− 6.17	− 8.91	− 7.61	− 13.56
C7	− 8.22	− 7.59	− 9.12	− 7.45	− 12.25
C8	− 11.30	− 9.53	− 10.88	− 6.97	− 13.90
Hydroxychloroquine	− 6.19	− 4.57	− 1.47	− 1.82	− 6.31
Remdesivir	− 5.88	− 4.88	− 6.67	− 2.16	− 5.70

C1 = Delphinidin 3-O-glucosyl-glucoside, C2 = Cyanidin 3-O-glucosyl-rutinoside, C3 = Cyanidin 3-(p-coumaroyl)-diglucoside-5-glucoside, C4 = Cyanidin 3-O-xylosyl-rutinoside, C5 = Cyanidin 3-(sinapoyl)-diglucoside-5-glucoside, C6 = Petunidin 3-O-rutinoside, C7 = Malvidin 3-O-(6''-caffeoyl-glucoside), C8 = Nasunin