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

• Autorzy: Aly Samar A. , Rizk Nashwa M.H. , Eldourghamy Ayman , Farfour Safinaz , Ismael Mohamed

Identyfikatory

DOI

10.2478/pjct-2022-0005

• Języki publikacji: EN

Abstrakty

EN

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.

Słowa kluczowe

EN

Hydrazide moiety; antioxidant activity; antibacterial activity; Molecular modeling; Docking

• Wydawca: West Pomeranian University of Technology. Publishing House
• Czasopismo: Polish Journal of Chemical Technology
• Rocznik: 2022
• Tom: Vol. 24, nr 1
• Strony: 29--38
• Opis fizyczny: Bibliogr. 43 poz., rys., tab., wz.

Twórcy

autor

Aly Samar A.

• Department of Environmental Biotechnology, Genetic Engineering and Biotechnology Research Institute, University of Sadat City

autor

Rizk Nashwa M.H.

• Department of Environmental Biotechnology, Genetic Engineering and Biotechnology Research Institute, University of Sadat City

autor

Eldourghamy Ayman

• Department of Environmental Biotechnology, Genetic Engineering and Biotechnology Research Institute, University of Sadat City

autor

Farfour Safinaz

• Department of Environmental Biotechnology, Genetic Engineering and Biotechnology Research Institute, University of Sadat City

autor

Ismael Mohamed

• Chemistry Department, Faculty of Science, Sohag University, Sohag, 82524, Egypt

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Uwagi

Opracowanie rekordu ze środków MEiN, umowa nr SONP/SP/546092/2022 w ramach programu "Społeczna odpowiedzialność nauki" - moduł: Popularyzacja nauki i promocja sportu (2022-2023).