Table 1.

Molecular docking results for the binding affinity scores of viral target proteins and carvedilol and its metabolites.

Proteins targets/Molecules	RdRp (kcal/mol)	3CL/Mpro (kcal/mol)	Helicase/NSP13 (kcal/mol)	NSP2 (kcal/mol)	PLpro (kcal/mol)	RBD (kcal/mol)	ACE2 (kcal/mol)	RBD-ACE2 complex (kcal/mol)
Carvedilol	− 10.0	− 7.2	− 7.4	− 7.5	− 7.9	− 6.8	− 8.0	− 8.1
1-hydroxyl carvedilol	− 9.8	− 7.5	− 7.4	− 8.1	− 7.6	− 6.9	− 8.5	− 8.1
3-hydroxyl carvedilol	− 9.9	− 6.7	− 7.9	− 7.4	− 7.2	− 6.8	− 8.0	− 8.2
4-hydroxyl carvedilol	− 9.8	− 7.1	− 7.2	− 8.1	− 8.2	− 6.9	− 8.0	− 8.4
5-hydroxyl carvedilol	− 9.7	− 7.1	− 7.8	− 7.9	− 7.7	− 6.9	− 8.2	− 8.2
8-hydroxyl carvedilol	− 10.0	− 7.3	− 7.5	− 8.3	− 7.7	− 7.1	− 7.8	− 8.1
O-Desmethyl carvedilol	− 10.1	− 7.3	− 7.3	− 7.6	− 8.0	− 6.9	− 8.5	− 8.3
Remdesivir	− 9.1	− 7.9	− 8.7	− 8	− 8.7	− 7.2	− 8.3	− 8.7

Molecular docking results of binding affinity between each target viral protein with carvedilol and its metabolites (1-hydroxyl carvedilol, 3-hydroxyl carvedilol, 4-hydroxyl carvedilol, 5-hydroxyl carvedilol, 8-hydroxyl carvedilol, and O-desmethyl carvedilol), as well as the control remdesivir, showed that different molecules had a higher binding affinity with viral RdRp compared to the other tested viral proteins (3CL/Mpro, helicase, NSP2, PLpro, RBD, ACE2, RBD-ACE2 complex).