Table 2 Docking based molecular interaction of Top 3 drugs-protein with respect to its standard.
Drug-target complex | Target site score | XPG score | MMGBSA | Hydrogen bond | Hydrophobic bond | Salt bridge | Pi-Pi stacking | Pi cation |
|---|---|---|---|---|---|---|---|---|
Pioglitazone-Amine oxidase [flavin- containing] A (2BXR) | 1.076 | − 12.745 | − 86.364 | Ser209 (1) Ala68 (1) Tyr69 (2) Met445 (1) | Ala68, Tyr69, Tyr444, Ile207, Phe208, Leu97, Ile325, Cys323, Leu337, Ile335 | Glu206 |  | Phe208 |
Tofacitinib- Amine oxidase [flavin- containing] A (2BXR) |  | − 9.689 | − 39.433 | Tyr69 (2) Ala68 (1) Ala209 (1) | Tyr69, Ala68, Ile180, Ile207, Phe208, Leu337, Phe352, Ile335, Tyr407, Tyr444, Met445 | – | – | – |
Trimipramine- Muscarinic acetylcholine receptor M1 (6WJC) | 1.135 | − 13.507 | − 65.37 | – | Tyr106, Ile74, Trp157, Val113, Phe197, Ala196, Ala193, Val385, Leu183, Tyr381, Trp378, Tyr404, Cys407, Tyr408 | Asp105 | Tyr381 | Trp381Trp378Tyr404 |
Dimetindene- Muscarinic acetylcholine receptor M1 (6WJC) |  | − 12.017 | − 74.224 | – | Tyr106, Trp157, Phe197, Ala196, Leu183, Ala193, Tyr381, Trp378, Tyr408, Cys407, Tyr404, Trp378, Tyr381 | – | Tyr106 Trp157 | Trp378Tyr381 |
Anthralin- Muscarinic acetylcholine receptor M1 (6WJC) |  | − 9.465 | − 36.031 | – | Tyr106, Trp157, Ala193, Ala196, Phe197, Tyr381, Trp378, Tyr404, Cys407, Tyr408 | – | – | – |
