Nature's Valuable Resource: Moringa Phytochemicals Targeting TCF7L2 in Drug Design Revealed through MD Simulation and MMGBSA

Abstract

Abstract Diabetes mellitus, a multifactorial disorder, is rapidly evolving into a global epidemic, driven by changes in lifestyle and urbanization. Understanding its genetic underpinnings is essential to developing effective preventive strategies. While genome-wide association studies have identified chromosome 10q25.3 as relevant to type 2 diabetes, the specific causal variations remain elusive. This study focuses on elucidating the role of TCF7L2, a protein implicated in diabetes pathogenesis, through protein network analysis. Additionally, it investigates carvacrol, a compound found in Moringa, as a potential therapeutic agent. Using computational pharmacology, carvacrol demonstrates promising properties such as favorable pharmacokinetics, blood-brain barrier permeability, and low oral toxicity. Molecular docking studies reveal strong binding interactions between TCF7L2 and carvacrol with a binding energy of -5.5 kcal/mol, indicating its potential as a lead drug candidate. Molecular dynamics simulations further support the stability of this interaction over time. Despite these promising findings, laboratory validation is imperative to assess the safety and efficacy of carvacrol as a therapeutic agent for diabetes mellitus. This research underscores the potential of computational approaches in drug discovery and highlights carvacrol as a promising avenue for further investigation in addressing the challenges posed by diabetes mellitus.