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 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, electrostatic potential surface (MEPS), non-linear optics (NLO), charge transfer within mulliken atomic charges structure were determined results displayed. Moreover identification mechanism action tested compound based structure-activity relationship docking process is provide important information be considered further research, thus design new, more efficient selective systems.