Molecular docking simulation of ammi visnaga components as ace inhibitors

Most of the plants belonging to the Apiaceae family are traditionally used in the treatment of various diseases. Although A.visnaga is widely used in the treatment of hypertension, studies examining the effects of this plant on ACE enzyme are very limited. For this purpose, the present study was carried out to investigate the effects of A.visnaga extract on ACE by molecular docking method. Plant extract content was determined by LC/MSMS. The compounds detected in the extract content were docked with ACE protein. The binding affinity results were compared with the reference molecule Lisinopril and virtual screening was performed to identify new ACE blockers using the ZINC20 database. The study showed that rutin, isocercitrin, narengenin, luteolin and campferol had more effective binding affinity than lisinopril. The compound with structural similarity to the rutin molecule showing the most effective binding (∆G=-10.1 kcal/mol) was identified as molecule with ID number ZINC000197227253. As a result, it was determined that rutin and ZINC000197227253 complex may be promising compounds as ACE inhibitors.