Molecular docking, theoretical calculations, synthesis of Ru(III), Pd(II) and VO(II) complexes and activity determination as antibacterial and antioxidant
Author:
Aly Samar A.1, Rizk Nashwa M.H.1, Eldourghamy Ayman2, Farfour Safinaz1, Ismael Mohamed2
Affiliation:
1. Department of Environmental Biotechnology , Genetic Engineering and Biotechnology Research Institute , University of Sadat City 2. Chemistry Department, Faculty of Science , Sohag University , Sohag , , Egypt
Abstract
Abstract
Molecular modeling calculations were used to validate 3D structures of new complexes of Ru(III), Pd(II) and VO(II) ions chelated with (E)-2-(phenylamino)-N-(pyridine-2-yl)methylene)acetohydrazide ligand. Furthermore, the calculations were used to estimate selected electronic chemical descriptors which are responsible for the biological activity. The first insight of the compound activity as antibacterial was evaluated by molecular docking analysis. The titled models showed stable binding towards lanosterol 14 alpha-demethylase (CYP51) enzyme of E. coli, indicating their inhibition effect toward bacterial growth. Structural study of the ligand and Ru(III), Pd(II) and VO(II) chelates was done using elemental analysis, FT-IR, 1H-NMR techniques. Furthermore, complexes were physically investigated based on magnetic moment, molar conductance, electronic spectroscopic and thermal analysis techniques. The antibacterial study of the synthesized compounds screened against both Gram-positive and Gram-negative bacteria revealed that these compounds display remarkable antibacterial activity and can be used as therapeutic drugs for pathogenic bacterial diseases. All complexes and ligand showed good scavenging activities which indicate a promising result for their applications as antioxidants.
Publisher
Walter de Gruyter GmbH
Subject
General Chemical Engineering,General Chemistry,Biotechnology
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