Unveiling the Potential of Dombeya buettneri K.Schum As a Drug Agent: Molecular Docking of Compounds With Enzymes Linked to Diabetes and Neurodegenerative Disease

Abstract

This study investigated the mechanisms of Dombeya buettneri (snowball leafy) extracts on diabetes, hypertension, and neurodegenerative diseases. It compared extracts obtained using steep water (a by-product of corn wet milling) and aqueous water. The extracts were analyzed for total phenol, total flavonoid content, antioxidant activities such as FRAP, ABTS, NO, DPPH, iron-induced lipid peroxidation assay, degradation of deoxyribose (Fenton’s reaction), and enzymes [α-amylase, α-glucosidase, angiotensin-I-converting enzyme, acetylcholinesterase, and butyrylcholinesterase] inhibition effects through in-vitro assays. High- performance liquid chromatography was used to identify the compounds presence in the freeze- dried extracted samples while in-silico molecular interactions between the compounds and the enzymes of interest were investigated. Results revealed no significant differences (p>0.05) between extraction methods in the enzyme inhibition and antioxidant properties. High-performance liquid chromatography (HPLC) identified 15 major polyphenolic compounds, with rutin emerging as the lead compound. Molecular docking and dynamic simulations showed that rutin had the highest binding energy with disease-related proteins and excellent drug- likeness properties of 100% ADMET (absorption, distribution, metabolism, excretion,  and  toxicity)  suitability.  The  study  concludes  that Dombeya buettneri leafy   plant   is   a   promising   rutin-rich   plant   with   potential therapeutic applications for type 2 diabetes and neurodegenerative diseases, regardless of the extraction method used.