Investigation on 1-Acetyl-4-(4-hydroxyphenyl) piperazine an anti-fungal drug by spectroscopic, quantum chemical computations and molecular docking studies

Abstract

The title compound, 1-Acetyl-4-(4-hydroxyphenyl) piperazine (1A4HP) has been examined by FT-Raman, FT-IR, 1HNMR, 13CNMR and UV–Visible spectra range. By using the density functional theory (DFT) by the method B3LYP and basis set 6-311++G(d,p) the optimized figure of 1A4HP, the vibrational modes, the infrared penetration intensities and the working of Raman scattering were estimated. The optimized molecular figure obtained by the DFT method and its bond length and bond angle computed values are same as the XRD experimental values. AIM topological analysis was done on the molecule. The HOMO and LUMO energy results show that good exchange of charge happened inside the molecule. NBO method was applied to study donor-acceptor interactions. 1H and 13C chemical shift of NMR were estimated using the type gauge-independent atomic orbital (GIAO) and the results are related to the experimental values. The hyperpolarizability computation shows the 1A4HP has very good NLO property. The analysis of Fukui function and Molecular electrostatic potential (MEP) studies were done. The essential thermodynamic characters (entropy, enthalpy and heat capacity) of the 1A4HP estimated at various temperatures. The best ligand-protein interactions are done by molecular docking with the various antifungal proteins and the ligand 1A4HP.