Alzheimer’s Dementia Targeting by Plant-Derived 2,6-Dimethoxybenzoic Acid: In vitro, DFT and Molecular Docking Study

2,6-Dimethoxybenzoic acid (2,6-DMBA), a phytochemical from golden eye grass, shows promising therapeutic agent for Alzheimer’s dementia (AD). Density functional theory (DFT) calculations with the B3LYP functional and 6-311++G(d,p) basis set were used for the structural optimization, spectroscopic, electronic, topological and biological evaluation. Spectroscopic methods, such as Fourier transform infrared (FT-IR) and Fourier transform raman (FT-Raman) spectroscopy, supported the geometric structure. Topological analyses, including molecular electrostatic potential (MEP), electron localization function (ELF), localized orbital locator (LOL) and reduced density gradient (RDG), identified reactive sites, while natural bond orbital (NBO), natural population analysis (NPA) and Mulliken population analysis (MPA) provided insights into charge distribution, inter- and intramolecular interactions. Nonlinear optical (NLO) properties, Frontier molecular orbital (FMO) analysis, ultraviolet-visible (UV-Vis) spectroscopy and drug-likeness evaluations highlighted its electronic characteristics and potential pharmacokinetic profile. Molecular docking studies revealed strong binding affinities with AD targets β-secretase 1 (BACE-1, 6EQM) and acetylcholinesterase (AChE, 2C5G), suggesting dual inhibitory potential. In vitro assay and absorption, distribution, metabolism, excretion and toxicity (ADMET) profiling indicated good oral bioavailability, blood brain barrier (BBB) permeability, low toxicity and favourable pharmacokinetics, supporting that 2,6-DMBA may be a potent compound for developing AD therapeutics.