ANALYSIS OF MOLECULAR STRUCTURE, VIBRATIONAL SPECTRA, ELECTRONIC PROPERTIES AND MOLECULAR DOCKING STUDIES OF GENKWANIN AS POTENT CYCLOOXYGENASE ENZYMES INHIBITOR

Abstract

In the present study, the optimized geometrical parameters and vibrational frequencies of the Genkwanin (5- hydroxy-2-(4-hydroxyphenyl)-7- methoxychromen-4-one) were obtained by both hatree fock(HF) and density functional theory(DFT) methods. The experimental FT-IR, FT-Raman spectrum of the compound has been recorded in the region 4000-600cm-1 and 50-4000cm-1 respectively. The calculated structural parameters and vibrational frequencies were analyzed and compared with obtained experimental results. The frontier molecular orbital (FMO), molecular electrostatic potential (MEP) and UV-vis studies of the compound has been computed to elucidate the electronic properties. Moreover, molecular docking studies were also carried out to investigate the inhibitory effect of the compound against cyclooxygenase (COX) enzymes. Results of molecular docking study reveals that the chosen compound effectively inhibits the active sites of the human cyclooxygenase(COX-1 and COX-2) enzyme. The binding energy of the compound were studied and compared to standard drugs Ibuprofen, Nimesulide and Mefenamic acid. The investigated compound showed good binding affinity compared to standard drugs. Therefore, this study is an attempt to identify a safe and effective new drug from flavonoids for the treatment of inflammatory disease.