Table 2.
PDB ID 6LU7 main protease interactions with selected plant compounds from G.glabra on the basis of their physiochemical properties and FDA approved drugs found in docking studies.
| Compounds | AutoDock score (kcal/mol) | H-bonds |
C–H bonds |
Hydrophobic Interaction |
|||
|---|---|---|---|---|---|---|---|
| No. | Amino acids | No. | Amino acids | No. | Amino acids | ||
| Plant compounds | |||||||
| 83 Isoliquiritin apioside |
−7.8 | 7 | Thr26 Thr45 Ser46 Tyr54 Glu166 Asp187 |
3 | Thr25 Gly143 Gln189 |
2 | His41 Cys145 |
| 84 DehydroglyasperinC |
−7.1 | 3 | Gly143 Cys145 Gln189 |
1 | His 164 | 3 | Leu27 His41 Met165 |
| 85 Licochalcone D |
−7.9 | 4 | Gly143 Ser144 His163 Thr190 |
2 | Phe140 Glu166 |
4 | His41 Met49 Cys145 Met165 |
| 87 Liquiritin |
−7.8 | 6 | Thr45 Ser46 Phe140 Leu141 Ser144 Cys145 |
1 | Thr25 | NA | NA |
| FDA approved Drugs | |||||||
| Remdesivir | −7.8 | 3 | Glu166 Arg188 Thr190 |
NA | NA | 3 | His41 Met49 Met165 |
| Favipiravir | −5.1 | 5 | Phe140 Gly143 Ser144 Cys145 Glu166 |
1 | His 172 | 2 | Leu141 Cys145 |
| Hydroxychloroquine | −6.5 | 3 | Ser144 Arg188 Gln189 |
3 | Asn142 His163 Glu166 |
2 | His41 Met165 |