Table 1.
Interaction of the SARS-CoV-2 main protease with phyto-compounds and FDA anti-viral drugs.
| Compounds name | Source | PubChem CID | ABB | Docking score (kcal/mol) | Key residue interaction |
|---|---|---|---|---|---|
| Momordicine | M. charantia L. | 14807332 | MDC | –6.6a | H-bond: Asn 142; Glu 166 |
| Deacetylnimninene | A. indica | 102004582 | DCN | –6.1a | H-bond: Cys 44; Glu 166 |
| Margolonone | M. charantia L. | 189726 | MGN | –5.5 | H-bond: His 163, Glu 166, Ser 144, Gly 143 |
| Momordiciode F2 | M. charantia L. | 44445567 | MDF | –5.2 | H-bond: Pro 168, Glu 166 |
| Nimbandiol | A. indica | 157277 | NBD | –4.8 | H-bond: Glu 166, Asn 142, Gln 198, Pi-pi: His 41 |
| 17-Hydroxyazadiradione | A. indica | 52951892 | HXD | −4.0 | H-bond: Glu 166 |
| Ribavirin | 37542 | RBV | –6.2a | H-bond: His 163; Phe 140 | |
| Remdesivir | 121304016 | RMS | –8.4a | H-bond: Glu 166; Cys 145; Thr 190 | |
| Hydroxychloroquine | 178396 | HCQ | –3.4 | H-bond: Asn 142; Cys 44 Pi-cation: His 44 |
|
| Alpha-ketoamide | 10129151 | AK | –8.5 | H-bond: Cys 44, Hie 41, Asn 142, His 163, Glu 166 | |
| X77 | 145998279 | X77 | –9.6 | H-bond: Cys 44, Hie 41, Asn 142, Hie 163, Glu 166, Gly 143 |
ABB, abbreviations.
a
The lowest binding energy for respective ligand with the target protein.