Molecular docking analysis and spectroscopic (FT-IR and UV–Vis) investigation of 2-(Trifluoromethyl) phenothiazine

Abstract

For the current study, the electronic absorption spectrum of 2-(Trifluoromethyl) phenothiazine (2-TFMPTZ) is obtained experimentally and computationally from 200 to 400 nm in three solvents. The observed and theoretical FT-IR spectrum is obtained from 400 to 4000 cm−1 and thus various frequencies and vibrational modes are analyzed. The theoretical calculations are computed with density functional theory (DFT) employing B3LYP/6–311++G(d,p) basis set. The different vibrational modes are assigned by VEDA program. In the electronic spectral study, the wavelength maxima, excitation energy, oscillator strength, HOMO and LUMO energies are computed for the 2-TFMPTZ molecule. The thermodynamic parameters at different temperature range are computed using the vibrational frequencies. The electric dipole moment (µ), polarizability (α) and non–linear optical (NLO) first hyperpolarizability (β) have been computed to analyze the effect of the electric field. Molecular docking analysis has been performed to check the pharmacological usage of the 2-TFMPTZ ligand.