Quantum Chemical Calculation And Molecular Docking Studies Of Coumarin Based Curcumins As α-Glucosidase Inhibitors
Abstract
This study aimed to investigate the physicochemical, structural, and electronic properties, and in silico assessment of molecular docking studies of six coumarin-based ethylcurcumin derivatives (C1-C6) as α-glucosidase inhibitors. The ground state geometries and chemical reactivity parameters of the compounds were calculated using the Lee–Yang–Parr, B3LYP hybrid functional with 6-311++G(2d, 2p) basis set through Density Functional Theory (DFT) approach using the Gaussian 09 W. In addition, HOMO-LUMO energy levels and molecular electrostatic potential (MEP) analysis were performed to identify electrophilic and nucleophilic reactive sites. The ADMET (absorption, distribution, metabolism, elimination, and toxicity) profiles and pharmacokinetic parameters of all compounds were predicted through in silico calculations using the SwissADME and Pro Tox-3.0 web servers. Molecular docking analysis was performed for all compounds against the target protein (PDB ID: 3A4A) using AutoDock Vina (version 1.5.7). The docking results revealed that all compounds (C1-C6) exhibited strong interactions with the 3A4A receptor. Computational studies showed that compound C5 had the highest binding energy (-9.9 kcal/mol) in the molecular docking. Curcumin compounds, identified as having potential antidiabetic properties, exhibited higher binding energies against the 3A4A receptor than the reference compound acarbose, based on molecular docking analysis. The antidiabetic effects of curcumin-derived…
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