DFT and molecular docking investigations of oxicam derivatives

Y Shyma Mary; Y Sheena Mary; K S Resmi; Renjith Thomas

doi:10.1016/j.heliyon.2019.e02175

DFT and molecular docking investigations of oxicam derivatives

Heliyon. 2019 Jul 30;5(7):e02175. doi: 10.1016/j.heliyon.2019.e02175. eCollection 2019 Jul.

Authors

Y Shyma Mary¹, Y Sheena Mary¹, K S Resmi¹, Renjith Thomas²

Affiliations

¹ Department of Physics, Fatima Mata National College (Autonomous), Kollam, Kerala, India.
² Department of Chemistry, St. Berchmans College (Autonomous), Changanassery, Kerala, India.

Abstract

The organic molecule tenoxicam and similar derivatives, piroxicam and isoxicam have been studied by quantum chemical theory (DFT), FT-Raman and FT-IR. By FMOs energies the charge transfer inside the molecules are obtained. The UV-Vis spectra of the compounds are simulated to study the electronic transition in the target molecules. By using natural bond orbital (NBO), charge delocalization analyzes arising from hyper conjugative interactions and the stability of the molecules are obtained. First order hyperpolarizability of piroxicam is higher than that of isoxicam and tenoxicam. The reactive areas are thoroughly studied by MEP. Prediction of Activity Spectra gives activities, anti-inflammatory, CYP2C9 substrate and gout treatment. Docked ligands form a stable complex with the receptors.

Keywords: DFT; FT-IR; FT-Raman; MEP; Molecular docking; Organic chemistry; Pharmaceutical chemistry; Theoretical chemistry.