DFT, Molecular Docking and ADMET Analysis of Bioactive Natural Compound Flavone-5,7,4′-Trihydroxy-8-C-β-Glucopyranoside: A Potential Multifunctional Drug Candidate

Density Functional Theory (DFT) calculations have been performed to study the spectral, nonlinear optical (NLO), chemical reactivity and thermodynamical parameters of Flavone-5,7,4′-trihydroxy-8-C-β-glucopyranoside, a bioactive natural compound reported to be extracted from the seeds of Cucumis Sativus Linn. (cucumber), to explore its viable applications as a multifunctional compound. In the present study, the computational IR, NMR and UV-Visible spectra have been analyzed along with the HOMO-LUMO energy gap of 0.16338 a.u., indicating significant chemical reactivity, while the molecular electrostatic potential (MESP) surface highlights multiple nucleophilic regions over the hydrogen atoms and an electrophilic region over the oxygen atom. NLO analysis reveals that the compound possesses a high total dipole moment of 4.0947 Debye and a first-order hyperpolarizability of 1261.641 a.u. A molecular docking approach has further been employed to examine the bioactivity of the title molecule against receptor proteins related to challenging diseases such as Alzheimer’s disease, Hepatitis B, Japanese encephalitis, Parkinson’s disease and diabetes mellitus, which demonstrated high binding energy and supported its multifunctional drug behaviour. Out of these protein receptors, the strongest binding affinities of -11.1 kcal/mol and − 10.0 kcal/mol are observed against the galantamine inhibitor of acetylcholinesterase enzyme and Alzheimer’s amyloid precursor protein copper binding domain, respectively. Furthermore, its absorption, distribution, metabolism, excretion, and toxicity analyses indicate favorable pharmacokinetic and safety profiles, supporting its viability as a promising drug candidate. Overall, the study reveals the title molecule as a biologically active compound having NLO application potential and multifunctional therapeutic prospects.