Antibacterial, DFT and molecular docking studies of Rh(III) complexes of Coumarinyl‐Thiosemicarbazone nuclei based ligands

Abstract

Coumarinyl thiosemicarbazone derivatives (1E)‐1‐(1‐(2‐oxo‐2H‐chromen‐3‐yl)ethylidene)thiosemicarbazide (OCET), (1E)‐1‐(1‐(6‐bromo‐2‐ oxo‐2H‐chromen‐3‐yl)ethylidene)thiosemicarbazide (BOCET) and 1‐(1‐(3‐oxo‐3H‐benzo[f]chromen‐2‐yl)ethylidene)thiosemicarbazide (NOCET) and their Rh(III) complexes were synthesized, the characterization was carried out by elemental analysis, IR, UV–Visible, mass, magnetic measurement and molar conductance techniques. Data interpretation of the Rh(III) complexes indicates that the ligands of coumarinyl thiosemicarbazone derivatives were formed in stoichiometric ratios as 1:2 (metal: ligand). The studied ligands act as a bidentate ligand by using both azomethine nitrogen and thiol sulphur as monoanion center of donation. The theoretical conformational structure analyses were performed using density functional theory for ligands and complexes at B3LYP functional with 6‐31G(++)d,p basis set for ligands and LANL2DZ basis set for complexes. The charge distribution within the ligands and its Rh(III) complexes was calculated using Mulliken population analysis of (MPA) and natural population analysis (NPA). The antibacterial activity of the prepared compounds was tested against some types of Gram positive and negative bacteria. Molecular docking investigation proved that, the ligands and complexes had interesting interactions with active site amino acids of ribosyltransferase (code: 3GEY).

Synthesis, Biological evaluation, Quantum Chemical Calculations, Molecular Docking and Effect of High Energetic Gamma Irradiation on Cu(I, II), Zn(II) and Cd(II) Complexes.

“…The binding a nity of our compounds achieved higher or the same values numerous previous works against the same type of protein [43,44] . The molecular docking of our work supported that the chelates are more active than their parent ligand against the same microorganism as mentioned also in many of our previous works [45][46][47][48]. analyses, molar conductance, UV-visible spectra, magnetic susceptibility measurements, thermogravimetric analysis (TGA/DTG) and X-ray diffraction pattern before and after γ-irradiation.…”

Synthesis, Quantum Chemical Calculations, Molecular Docking and Studying the Effect of High Energetic Gamma Irradiation on Cu(I, II), Zn(II) and Cd(II) Complexes with their Antibacterial Activity.

“…The binding a nity of our compounds achieved higher or the same values numerous previous works against the same type of protein [43,44]. The molecular docking of our work supported that the chelates are more active than their parent ligand against the same microorganism as mentioned also in many of our previous works [45][46][47][48]. 2.…”

Molecular Docking, DFT Calculations, Effect of High Energetic Ionizing Radiation, and Biological Evaluation of Some Novel Metal (II) Heteroleptic Complexes Bearing the Thiosemicarbazone Ligand

“…The total energies (highest occupied molecular orbital (HOMO) energies, lowest unoccupied molecular orbital (LUMO) energies, and the dipole moments) for the ligand and complexes were computed. Density Functional Theory (DFT) at levels B3LYP, 6-311G, and LANL2DZ as the basis sets are used in all ligands and complexes calculations, respectively [ 21 ]. These calculations were carried out using G09W software [ 22 ].…”