Synthesis, Structural confirmation, Hirshfeld surface analysis, DFT Mechanistic and ADMET Properties of (E)-N-(4-bromobenzylidene)-3-methoxybenzohydrazide Monohydrate

Abstract

Abstract Synthesis and structural elucidation of a novel, organic, hydrazone Schiff base compound and its structure was characterized by FT-IR, 1H, 13C NMR and mass spectroscopic analysis. The single crystals of (4-BRMBH) were grown from the DMSO. The compound (C15H13BrN2O3) crystallized at (E)-N'-(4-bromobenzylidene)-3-methoxybenzohydrazide monohydrate orthorhombic system with P212121 space group through single-crystal X-ray diffraction analysis. The compound is subjected to antimicrobial (antibacterial, antifungal) activities. Theoretical studies were performed using DFT by Gaussian 09 to develop the optimized geometry. Intermolecular interactions in the crystal structures were obtained using the Hirshfeld surface analysis. The majority contribution to the Hirshfeld surface is H×××H (39.5%) contacts. The molecular docking study were carried out by in silico method to analyse their anti-tuberculosis aspect against InhA, the enoyl acyl carrier protein reductase from Mycobacterium tuberculosis.