Table 3.
Interacting amino acid residues of target protein SARS-CoV-2 Mpro with five proposed circadian clock-modulating small molecules as its potent inhibitors
S.No. | Small molecules | Target protein | Integrating amino acid residues |
---|---|---|---|
1. | SRT2183 | SARS-CoV-2 Mpro | GLN110, PRO252, ILE249, VAL297, PRO293, VAL202, PHE294, LEU253, THR292, ASN151, PHE8, THR111, ASN203, HIS246. |
2. | Neoruscogenin | LEU287, LYS137, LEU272, LEU286, GLY275, LEU271, TYR239, GLU288, THR199, ASP289, ARG131. | |
3. | SR10067 | ASN151, GLN110, PHE294, ASP153, VAL104, ILE249, PRO293, ILE152, PHE8, TYR154, SER158, LYS102, THR292, THR111. | |
4. | SRT1720 | GLN110, VAL202, PRO293, ILE249, PHE294, PRO252, HIS246, ASN203, THR292, GLY109, PHE8, ASN151, ASP295, THR111, VAL297. | |
5. | CX-4945 | THR111, ASN151, ASP295, PHE294, PRO293, ILE249, THR292, PHE112, PHE8, ILE152, ASP153, TYR154, GLN110. |