A Heterocyclic Compound Hispidulin: Theoretical Investigation by DFT/TD-DFT Methods and Molecular Docking Studies

Flavonoids are polyphenolic plant secondary metabolites with biological properties including Alzheimer's disease (AD) inhibition activities. Numerous studies have been conducted on naturally occurring flavonoids modified to obtain effective drugs for the management of AD. In this study, DFT/B3PW91, TD-DFT/B3LYP methods of target molecule hispidulin 4′,5,7-Trihydroxy-6-Methoxyflavone (THMF) and LANL2DZ (d,p), 6-311G (d,p) basic HOMO-LUMO energy calculations, optimized molecular geometry, molecular electrostatic potential surface (MEPS), non-linear optics (NLO), charge transfer within the molecule and mulliken atomic charges structure were determined and the results were displayed. Moreover the identification of the mechanism of action of the tested compound based on the structure-activity relationship with the molecular docking process is to provide important information to be considered for further research, and thus to design new, more efficient and selective systems.