Computational insights into 2-(aminooxy)butanoic acid's potential as a therapeutic agent against Alzheimer's disease and Progesterone receptor
R.T. Usha, Arunachalam Prabakaran, J. Uma Maheswari, T. Gnanasambandan · Results in Chemistry · 2025
This study elucidates the molecular interactions and binding mechanisms of 2-(Aminooxy)butanoic acid with Alzheimer's disease-related acetylcholinesterase (AChE) and progesterone receptor (PR) proteins. Utilizing advanced computational approaches, including density functional theory with dispersion correction (DFT-D3) and molecular dynamics (MD) simulations, along with MMPBSA calculations, we investigated the molecular recognition , potential energy landscapes, and geometrical parameters governing ligand-protein interactions. Non-covalent interactions were characterized using reduced density gradient (RDG) analysis, revealing key hydrophobic and electrostatic interactions . Molecular docking and simulation studies identified critical residues involved in ligand-protein binding, demonstrating the stability of AChE and PR complexes. The comparative analysis of protein-ligand interaction energies using MMPBSA highlighted the strong binding affinity between 2-(Aminooxy)butanoic acid and the target proteins. Our findings highlight the potential biological activity of 2-(Aminooxy)butanoic acid against Alzheimer's disease and progesterone-related disorders, including Gynecological conditions and cancer. This study showcases the predictive power of computational methods in rational drug design , providing novel insights into the molecular mechanisms underlying the bioactivity of this compound and its potential applications in pharmaceutical development.