title: A hydrazone Schiff base single crystal (E)-Methyl N(')-(3,4,5-trimethoxybenzylidene) hydrazine carboxylate: Physicochemical, in vitro investigation of antimicrobial activities and molecular docking with DNA gyrase protein.
abstract: Hydrazone Schiff bases have been widely explored for their antimicrobial, anticancer, anticonvulsant properties. The aim of the present work is to investigate the spectroscopic, electrochemical, thermal properties, in vitro study of antimicrobial activity and molecular docking studies of the MBHC compound. Slow evaporation solution growth technique was used to grow the single crystal of the MBHC compound. Single crystal X-ray diffraction, FTIR and FT-Raman spectroscopic studies are performed and confirmed the grown MBHC compound. UV-Vis spectroscopy and electrochemical studies deduced the absorption region and HOMO-LUMO band gap value of the compound. Resazurin reduction assay method was utilized to perform antibacterial and antifungal studies which resulted in lesser effectiveness of the MBHC compound compared to the erythromycin and fluconazole tablets. Molecular docking of the MBHC compound with the DNA gyrase protein exhibited the good binding affinity with energy of -43.196kcal/mol and docking score of -6.266 and having good interaction with aminoacids - ASP81 and ARG84.
authors.affiliation: Department of Physics, Anna University, Chennai, Tamil Nadu - 600 025, India.
authors.forename: G
authors.initials: G
authors.lastname: Gomathi
authors.affiliation: Department of Physics, Anna University, Chennai, Tamil Nadu - 600 025, India. Electronic address: krgkrishnan@annauniv.edu.
authors.forename: R
authors.initials: R
authors.lastname: Gopalakrishnan
mesh_terms: D000890:Anti-Infective Agents / Q000737:chemistry / Q000494:pharmacology; D001419:Bacteria / Q000254:growth & development*; D002176:Candida albicans / Q000254:growth & development*; D018360:Crystallography, X-Ray; D027081:DNA Gyrase / Q000737:chemistry*; D006834:Hydrazines / Q000737:chemistry / Q000494:pharmacology; D062105:Molecular Docking Simulation; D012545:Schiff Bases / Q000737:chemistry / Q000494:pharmacology
chemical_list: D000890:Anti-Infective Agents; D006834:Hydrazines; D012545:Schiff Bases; D027081:DNA Gyrase
keywords: Antimicrobial studies; HOMO-LUMO band gap; Molecular docking; Single crystal; Thermomicroscopy