Table 3.
Molecular interaction of HCQ and HA-HCQ conjugate with different COVID-19 protein targets.
| S.No. | COVID-19 Proteins Target PDB ID | Ligands | Docking Score (KJ/mol) | No. of Non Bonded Interactions | No. of Hydrogen Bonds | Residue of SARS-CoV-2 Target Proteins involved in Hydrogen bonded Interactions with Ligands |
|---|---|---|---|---|---|---|
| 1. | 5R80 | HCQ | -11.2786 | 6 | 4 | Ile152*,Tyr154, Val303*,Thr304* |
| HA-HCQ | -19.2875 | 7 | 7 | Leu141*,Asn142*,Gly143*,Ser144,Cys145*,His163, Glu166* | ||
| 2. | 5R82 | HCQ | -12.7873 | 7 | 4 | Ile152*,Tyr154*, Val303*,Thr304* |
| HA-HCQ | -22.4332 | 9 | 5 | Leu141*, Asn142*, His164, Glu166, Gln189 | ||
| 3. | 6Y84 | HCQ | -12.2217 | 4 | 2 | Asp153*, Thr304* |
| HA-HCQ | -13.2046 | 10 | 6 | Phe3, Arg4, Trp207, Leu282, Glu288, Asp289 | ||
| 4. | 6ZSL | HCQ | -13.6327 | 11 | 3 | Lys192*,Thr214*, Arg339 |
| HA-HCQ | -23.1778 | 9 | 6 | Asp160*,Tyr211*,Gly213*,Thr216*,Tyr217*,Glu341* |
Legend - * symbol denotes residues with both Hydrogen and Non bonded Interactions.