<abstract xmlns="http://www.w3.org/1999/xhtml">

<p>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 <italic>E. coli</italic>, 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, <sup>1</sup>H-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.</p>
</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.

Molecular docking, theoretical calculations, synthesis of Ru(III), Pd(II) and VO(II) complexes and activity determination as antibacterial and antioxidant

Department of Environmental Biotechnology

Polish Journal of Chemical Technology

This work is licensed under the Creative Commons Attribution 4.0 International License.

Molecular modeling calculations were used to validate 3D structures of new complexes of Ru(III), Pd(II) and VO(II) ions chelated with...

Molecular docking, theoretical calculations, synthesis of Ru(III), Pd(II) and VO(II) complexes and activity determination as antibacterial and antioxidant

Published Online: Apr 13, 2022

Page range: 29 - 38

DOI: https://doi.org/10.2478/pjct-2022-0005

Keywords
Hydrazide moiety, antioxidant activity, antibacterial activity, Molecular modeling, Docking

© 2022 Samar A. Aly et al., published by Sciendo

This work is licensed under the Creative Commons Attribution 4.0 International License.

Molecular docking, theoretical calculations, synthesis of Ru(III), Pd(II) and VO(II) complexes and activity determination as antibacterial and antioxidant

Published Online: Apr 13, 2022

Page range: 29 - 38

DOI: https://doi.org/10.2478/pjct-2022-0005

KeywordsHydrazide moiety, antioxidant activity, antibacterial activity, Molecular modeling, Docking

© 2022 Samar A. Aly et al., published by Sciendo

This work is licensed under the Creative Commons Attribution 4.0 International License.

Keywords
Hydrazide moiety, antioxidant activity, antibacterial activity, Molecular modeling, Docking