Table 2.
List of top drugs docked covalently to Cys 145 of COVID-19 virus Mpro substrate-binding pocket showing the configuration of nucleophilic attack and S score.
| Drug | Stereogenic center orientation | S score (Kcal / mol) | Clinical Indication |
|---|---|---|---|
| Dronedarone | R | -12.8752 | Antiarrhythmic |
| Mitoxantrone | R | -11.6140 | Anticancer |
| Tipranavir | S | -11.3686 | Antiviral |
| Idarubicin | R | -10.1043 | Anticancer |
| Atovaquone | R | -8.8177 | Antimalarial |
| Ouabain | S | -8.4562 | Anticancer |
| Entacapone | R | -8.2882 | COMT inhibitor |
| Metamizole | R | -82165 | Anti-Inflammatory |
| Mebendazole | R | -7.5352 | Anti-parasite |