Quassia amara bioactive compounds as a Novel DPP-IV inhibitor: an in-silico study

Abstract

Abstract Background Diabetes, a cardiometabolic condition with social and health ramifications, is already a global epidemic. Diabetes affects 422 million people worldwide, with the majority living in middle- and low-income countries, resulting in 1.5 million deaths each year. Inhibiting DPP-IV, an enzyme whose main biological function in diabetes is the breakdown of metabolic hormones like GLP-1, Quassia amara , a plant that contains numerous phytochemicals, has been claimed to be used as a traditional treatment for a variety of metabolic illnesses, as well as having anti-malaria, anti-biotic, anti-diabetes, and anti-anemic characteristics. This work investigated the in-silico inhibitory ability of phytochemicals obtained from Quassia amara against a diabetes-related enzyme, DPP-IV, with the aim of confirming the drug-like potential of ligands from the plant ( Quassia amara) in comparison with the standard drug, Alogliptin. Result As a result of the investigation, five compounds (Vitexin, Quassimarin, Simalikalactone D, Brucein D, and Quassinol) obtained docking scores ranging from − 7.47 to − 6.49 kcal/mol. Conclusion Many medications have been offered, but the typical side effects have prompted researchers to look for new herbal plants which can be used as permanent treatment with minute side effects. Thus, utilizing computational studies such as molecular docking, molecular mechanics generalized born surface area (MM-GBSA) and the lead compounds' ADMETox characteristics were computed.