Browsing by Author "Kagimbo, Nawazi M."

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    In silico evaluation of N-methyl-1- adamantaneacetamide and 3′,4′-di-O- methyl ellagic acid-4α-La-rhamnopyranoside from asystasia gangetica and synadenium glaucescens pax as potential antidiabetic agents
    (Springer Nature Link, 2026) Kagimbo, Nawazi M.; Mwankuna, Christopher J.; Mabiki, Faith P.
    Background: Type 2 diabetes mellitus (T2DM) remains a worldwide health issue, requiring the development of new therapeutic agents with better effectiveness and safety. Plant-based compounds show promising potential, and computational methods allow efficient evaluation of their pharmacological properties. Methodology: This study used molecular docking, ADME prediction, and molecular dynamics simulations to assess secondary metabolites from Asystasia gangetica and Synadenium glaucescens pax against important diabetic targets, including PPARγ, 11β- HS1, DPP4, and SGLT2. Results: In silico analysis of secondary metabolites from A. gangetica and S. glaucescens pax identified 15 compounds likely to interact with selected proteins involved in blood sugar regulation. N-methyl-1-adamantaneacetamide and benzyl β-D-glucopyranoside demonstrated favourable ADME properties and showed strong binding energies. The highest binding energy observed was – 182.32 ± 11.49 kJ/mol with 3′,4′-di-O-methyl ellagic acid-4α-L-rhamnopyranoside in the PPAR system. Additionally, despite its robust van der Waals and electrostatic interactions, the considerable positive polar solvation energy notably affected the overall binding energy of 3′,4′-di-O-methyl ellagic acid- 4α-L-rhamnopyranoside. Conversely, the lower polar solvation energy of N-methyl-1- adamantaneacetamide improved its overall binding energy, making it the ligand with the most favourable total binding energy within the PPAR system. Conclusion: The in-silico analysis indicates that N-methyl-1-adamantaneacetamide from Asystasia gangetica and 3′,4′-di-O-methyl ellagic acid-4α-L-rhamnopyranoside from Synadenium glaucescens are promising multi-target compounds for blood sugar regulation. Molecular dynamics simulations favour N-methyl-1-adamantaneacetamide for the Pparγ receptor and 3′,4′-di-O-methyl ellagic acid-4α-L-rhamnopyranoside for the SGLT2 receptor as the most effective ligands owing to their optimal binding