Structural, Spectroscopic and Activity Calculations on Methanesulfonylhydrazone Derivative Chromium Pentacarbonyl Complexes

Abstract

The thiophene-2-carboxyaldehyde methanesulfonylhydrazone (msh1), 2-acetylthiophenemethanesulfonylhydrazone (msh2) and 2-acetyl-5-methylthiophene methanesulfonylhydrazone (msh3)ligands, a heteroatomic methanesulfonylhydrazone derivative, was optimized by using HF and DFT (B3LYP)method with 6-31G(d,p) basis set. The calculated IR spectra for msh1, msh2 and msh3 were comparedwith experimental data and the suitability of the calculation methods was discussed. LANL2DZ and GENbasis sets were used for calculations of chromium pentacarbonyl complexes containing msh1, msh2 andmsh3 ligands. According to the experimental IR spectra the most appropriate method and basis set wasdetermined. Structural parameters of ligands and complexes were predicted. To investigate the biologicalactivities of ligands and complexes, some activity descriptors were obtained from optimized structures.Molecular electrostatic potential (MEP) maps of the mentioned ligands and complexes were examined andactive sites were determined. The molecular docking study of ligands and complexes with Bacillus cereus(PDB ID=5V8E), Staphylococcus aureus (PDB ID=1BQB), and Candida albicans (PDB ID=1AI9) wereperformed.