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

Antibacterial, DFT and molecular docking studies of Rh(III) complexes of... 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). http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Applied Organometallic Chemistry Wiley

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

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Publisher
Wiley
Copyright
Copyright © 2018 John Wiley & Sons, Ltd.
ISSN
0268-2605
eISSN
1099-0739
D.O.I.
10.1002/aoc.4170
Publisher site
See Article on Publisher Site

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).

Journal

Applied Organometallic ChemistryWiley

Published: Jan 1, 2018

Keywords: ; ; ; ;

References

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