Table 2 Summary of the best docking interactions (Binding Energy: ˂ − 10.0 kcal/mol) of the FDA-approved drugs against the TgPRS protein. Interactions were analyzed and visualized using LigPlot + v.1.4.5.
Compound | Docking interaction | RMSD score | Binding Energy (kcal/mol) | Interpretation |
|---|---|---|---|---|
Halofuginone |
| − 10.2 | Hydrogen bond: Arg470, Thr439, His560, Glu441 Hyrohpobic bond: Phe415, Glu418, Pro438, Glu489, Trp487, Trp589, His491, Gly590, Thr558, Phe534 | |
Cromolyn |
| − 10.3126 | Hydrogen bond: Thr439, Arg470, Ala556, Thr592 Hyrohpobic bond: Arg481, Phe485, His560, Phe534, Gln441, His491, Trp487, Glu489, Thr558, Trp589, Ser588, Cys591, Gly590, Ala557, Arg594 | |
Ergotamine |
| − 10.5939 | Hydrogen bond: His560, Arg470 Hyrohpobic bond: Arg481, Thr439, Phe415, Phe534, Gln532, Gln555, Glu489, Thr558, Cys591, Gly590, Thr592 | |
Montelukast |
| − 11.0533 | Hydrogen bond: His491, Thr439 Hyrohpobic bond: Leu405, Phe415, Glu441, Arg470, Trp487, Glu489, Phe485, Phe534, His560, Ser588, Trp589, Gly590, Thr558, Ala556, Cys591, Ala557, Gln555, Thr592, Arg594 | |
Cefexim |
| 0.508391142 | Hydrogen bond: Arg470, Thr439, Glu441, Gly590, Ala557 Hyrohpobic bond: Glu489, His491, Trp487, Trp589, Ala556, Tyr511, Ser559, His560, Phe534 | |
Lactulose |
| 0.392093897 | Hydrogen bond: Glu418, Pro438, Arg470, Trp487, Thr439, His560 Hyrohpobic bond: Val469, Phe485, Val468, Glu489, Thr558 |
