Computational Study of Geometry, Polarizability, Hyperpolarizability and Molecular Docking Studies of Naproxen

Abstract

A computational assessment of geometry, molecular electrostatic potential (MESP), Mulliken charge distribution, polarizability, hyperpolarizability and molecular docking study of naproxen with human COX-2 enzyme were conducted. B3LYP level of theory using 6-31G(d,p) basis set was used to optimize the structure of naproxen. The default Polarizable Continuum Model (PCM) of Gaussian09 software was applied for all calculations involving solvents, water and n-octanol. Almost all bond lengths and angles of naproxen agree very well with the X-ray crystal structure suggesting that the molecule is well described with B3LYP/6-31G(d,p) level of theory. The polarizability and first order hyperpolarizability were increased with the increase of solvent polarity. Moreover, docking study revealed that naproxen interacts with human COX-2 enzyme at a binding affinity of -8.2 kcal/mol forming one hydrogen bond with TYR354.

Dhaka Univ. J. Pharm. Sci. 15(1): 37-45, 2016 (June)