Table 2.
Binding affinities and inhibition constant (Ki) of circadian clock-modulating small molecules with target protein SARS-CoV-2 Mpro.
| S.No. | Small molecules | Target protein | Binding affinity (Kcal/Mol) |
Inhibition constant, Ki (nM) |
|---|---|---|---|---|
| 1. | BRD1652 | SARS-CoV-2 Mpro | −7.8 | 1.91655E-06 |
| 2. | CHIR99021 | −7.0 | 7.39482E-06 | |
| 3. | CX-4945 | −8.3 | 8.24165E-07 | |
| 4. | DMAT | −5.1 | 0.000182662 | |
| 5. | Epiblastin A | −7.1 | 6.24635E-06 | |
| 6. | GSK4112 | −6.6 | 1.45255E-05 | |
| 7. | GSK2945 | −7.1 | 6.24635E-06 | |
| 8. | KL044 | −7.6 | 2.6861E-06 | |
| 9. | Longdaysin | −7.0 | 7.39482E-06 | |
| 10. | NCC007 | −7.2 | 5.27625E-06 | |
| 11. | Neoruscogenin | −8.5 | 5.88047E-07 | |
| 12. | Nobiletin | −6.4 | 2.03579E-05 | |
| 13. | PF670462 | −7.0 | 7.39482E-06 | |
| 14. | PF4800567 | −7.2 | 5.27625E-06 | |
| 15. | SR1078 | −7.9 | 1.61889E-06 | |
| 16. | SR1001 | −7.8 | 1.91655E-06 | |
| 17. | SR3335 | −7.0 | 7.39482E-06 | |
| 18. | SR9009 | −7.0 | 7.39482E-06 | |
| 19. | SR8278 | −7.2 | 5.27625E-06 | |
| 20. | SR10067 | −8.4 | 6.96166E-07 | |
| 21. | SRT1720 | −8.4 | 6.96166E-07 | |
| 22. | SRT2183 | −9.2 | 1.80428E-07 | |
| 23. | T0901317 | −7.4 | 3.76464E-06 | |
| 24. | TBB | −6.0 | 3.99888E-05 |