Table 2.
Docking scores for molecular docking of (a) HCQ (b) HCQ/inhibitors/substrates to different protein targets using Glide docking software (controls for comparison in docking).
| Rank | PROTEIN TARGETS | DOCKING SCORE (kcal/mol) |
|---|---|---|
| 1 | Histamine N methyltransferase | −15.08 |
| 2 | α 7 Nicotinic acetylcholine receptor | −11.9 |
| 3 | Angiotensin converting enzyme2 | −10.059 |
| 4 | Muscarine Acetylcholine receptor | −9.804 |
| 5 | DNA gyrase | −9.33 |
| 6 | Beta 2 -Adrenergic receptor | −9.16 |
| 7 | MAPK P38 | −7.564 |
| 8 | Cytochrome P450 D26 | −7.369 |
| 9 | Chemokine receptor 4 | −7.08 |
| 10 | Caspase 8 | −7.033 |
| 11 | NSP3 protease | −7 |
| 12 | Toll like receptor 7 | −6.366 |
| 13 | Toll like receptor 9 | −5.772 |
| 14 | Nsp12 RdRp (RNA dependent RNA polymerase) | −5.6 |
| 15 | Furin | −5.558 |
| 16 | Caspase3 | −2.617 |
| (a) | ||
| PROTEIN TARGETS |
LIGAND |
DOCKING SCORE (kcal/mol) |
| α 7 Nicotinic acetylcholine receptor | HCQ | −11.9 |
| Nicotine | −5.172 | |
| Acetylcholine | −7.668 | |
| Lobeline | −7.80 | |
| Angiotensin converting enzyme2 | HCQ | −10.059 |
| Quinapril | −7.5 | |
| α1D- Adrenergic receptor | HCQ | −8.8 |
| Prazosin | −9.1 | |
| DNA Topoisomerase IIIβ | HCQ | −9.23 |
| Doxorubicin | −9.4 | |
| (b) | ||