Computational study of geometry, polarizability, hyperpolarizability and molecular docking studies of naproxen

Sharmin Aktar, Mohammad Firoz Khan, Muhammed Mahfuzur Rahman, Mohammad A. Rashid

Research output: Contribution to journalArticleResearchpeer-review

2 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)37-45
Number of pages9
JournalDhaka University Journal of Pharmaceutical Sciences
Volume15
Issue number1
DOIs
Publication statusPublished - 2016
Externally publishedYes

Keywords

  • Geometry
  • Molecular docking
  • Naproxen
  • Polarizibility

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