Work

Computational insights into the anti-diabetic potential of Albizia antunesiana (Mimosaceae) metabolites: A molecular docking, drug-likeness and ADMET analysis

Year: 2025

Type: article

Abstract: Diabetes is a complex health issue that is rapidly spreading worldwide. As a complex chronic condition, it requires continued endeavor to innovate more effective drugs. This study evaluates the antidiabetic potential of seven metabolites from the root of Albizia antunesiana (Mimosaceae) using molecular docking, and ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicity) analysis. The three-dimensional crystal structure of human SGLT2-MAP17 complex with Empagliflozin (PDB ID: 7VSI ) was retrieved from the Protein Data Bank. Docking results showed L1 (8-Prenylnaringenin), L4 (8,8-dimethyl-2,10-dioxo-9H-pyrano[2,3- f ]chromen-9-yl) (Z) -2-methylbut-2-enoate), and L7 (4-sulfophenyl)octanoic acid) had favorable binding energies comparable to the reference antidiabetic drug, Empagliflozin . ADMET profiles indicated high gastrointestinal absorption and favorable drug-likeness for most metabolites. Toxicity analysis revealed L2 (5,6,2′-Trimethoxyflavone) and L3 (Emodic acid) as the safest candidates, with low toxicity risks for hepatotoxicity, carcinogenicity, and nephrotoxicity. L2 and L3 were identified as promising drug candidates based on their overall pharmacokinetic and toxicity profiles, suggesting potential candidates for further development as antidiabetic agents. Furthermore, molecular dynamics analysis indicated that L3 exhibited favorable dynamic behavior.

Source: Results in Chemistry

DOI: 10.1016/j.rechem.2025.102422

Authors: Bitwell Chibuye, Indra Sen Singh, Luke Chimuka, Mokgaetji Monyai, Maseka Kenneth Kakoma

Institutions: University of the Witwatersrand, Copperbelt University, Mukuba University

Language: English

Topic: Computational Drug Discovery Methods

Subfield: Drug Discovery

Field: Pharmacology, Toxicology and Pharmaceutics

Domain: Life Sciences

SDG: Good health and well-being

Open Access status: gold

Estimated APC paid: $1,870