Publication

Abstract : Abstract Synthetic chromones are considered as a validated target of the inhibition of monoamine oxidase-B and its relationship to various neurodegenerative diseases is increasing. Herein described is pharmacophore generation and atom-based 3D-QSAR analysis of previously reported chromone based MAO?B inhibitors in order to get insight into their structural requirements responsible for high affinity. The best four-point pharmacophore model with five features AAHRR-3, two hydrogen bond acceptor (A),one hydrophobic groups (H) and two aromatic rings (R) as pharmacophore features was developed by PHASE module of Schrodinger suite. The pharmacophore hypothesis yielded a statistically significant 3D-QSAR model, with a good correlation coefficient (R2=0. 8828), cross validation coefficient (Q2= 0. 7036), and F value 50.2. In this series, the potent molecule 6-(3-bromobenzyl)-4H-chromen-4-one (5) is further exploited for electrostatic potential surface and analyze the natural bond orbital toward the binding characteristics by using density functional theory calculations.