Synthesis and Vibrational Spectral Analysis of (E)-Nʹ- (Pyridin-2-Ylmethylene) Isonicotinohydrazide - A Combined Experimental and Theoretical Study

Abstract

Abstracts: In the present study, a new derivative had been designed by bridge elongation and push-pull strategy from (E)-Nʹ-(Pyridin-2-ylmethylene) isonicotinohydrazide (P2MINH) with the aim to enhance electronic and charge transport properties. The geometrical parameters of the title compound were calculated. The molecular structure, IR and Raman spectra of the isonicotinohydrazide were interpreted by comparing the experimental results with the theoretical B3LYP/6-311++G (d, p) calculations. The data obtained from density functional theory (DFT) computation was used to perform total energy distribution (TED) analysis using scaled quantum mechanics (SQM) method to complement and give insight in the experimental vibrational assignment. The electronic transition was studied using UV-Vis spectrum recorded in the region 200-600nm. The 1 H and 13 C nuclear magnetic resonance (NMR) chemical shift of the title compound were also calculated. The molecular docking solved the binding mode of 3DL6 complex. This work can serve as a basis for better drug design of highly selective human lanosterol 14-alpha dimethylase in complex with ketoconazole.