Exploring the experimental and theoretical aspects of 2-[2-(diphenylmethylidene)hydrazine]-N-methyl-N-phenylhydrazine-1-carbothioamide

Abstract

In the present study, 2-[2-(Diphenylmethylidene) hydrazine]-N-methyl-N-phenylhydrazine-1-carbothio amide (H2L) and its Mn(II) complex were synthesized. Mn(II) complex was characterized by elemental analysis, magnetic susceptibility, spectral and thermal studies. Single crystals of [Mn(HL)2].H2O is resolved by X-ray diffraction studies. A crystal with dimensions of 0.600 x 0.510 x 0.420 mm3 was used for collecting the data. [Mn(HL)2].H2O crystallizes with two molecules per asymmetric unit into a triclinic crystal system with a space group of P-1. In silico assessment of oral bioavailability, bioactivity scores, ADME, drug-likeness and medicinal chemistry friendliness were computed. The compound obeyed Lipinski’s rule. A molecular docking study of the compound was performed using the GLIDE Program. It proposes that this molecule is a promising candidate for the cancer drug discovery process. Simultaneously, the quantum chemical parameters of the title compound were calculated using DFT (B3LYP)/6-31+G (d,p) with the Gaussian 09 software package.