Synthesis, characterization, PXRD studies, and theoretical calculation of the effect of gamma irradiation and antimicrobial studies on novel Pd(II), Cu(II), and Cu(I) complexes

Safaa S Hassan; Samar A Aly; Ahlam I Al-Sulami; Salwa A H Albohy; Mohamed F Salem; Ghada M Nasr; Ehab M Abdalla

doi:10.3389/fchem.2024.1357330

Synthesis, characterization, PXRD studies, and theoretical calculation of the effect of gamma irradiation and antimicrobial studies on novel Pd(II), Cu(II), and Cu(I) complexes

Front Chem. 2024 Feb 12:12:1357330. doi: 10.3389/fchem.2024.1357330. eCollection 2024.

Authors

Safaa S Hassan¹, Samar A Aly², Ahlam I Al-Sulami³, Salwa A H Albohy⁴, Mohamed F Salem², Ghada M Nasr⁵, Ehab M Abdalla⁶

Affiliations

¹ Chemistry Department, Faculty of Science, Cairo University, Giza, Egypt.
² Department of Environmental Biotechnology, Genetic Engineering and Biotechnology Research Institute, University of Sadat City, Sadat, Egypt.
³ Department of Chemistry, College of Science, University of Jeddah, Jeddah, Saudi Arabia.
⁴ Chemistry Department, Faculty of Science (Girls), Al-Azhar University, Nasr, Cairo, Egypt.
⁵ Department of Molecular Diagnostics and Therapeutics, Genetic Engineering and Biotechnology Research Institute, University of Sadat City, Sadat, Egypt.
⁶ Chemistry Department, Faculty of Science, New Valley University, El-Kharga, Egypt.

Abstract

The main objective of this study is to synthesize and characterize of a new three complexes of Pd (II), Cu (II), and Cu (I) metal ions with novel ligand ((Z)-2-(phenylamino)-N'-(thiophen-2-ylmethylene)acetohydrazide) H₂L_B. The structural composition of new compounds was assessed using several analytical techniques including FT-IR, ¹H-NMR, electronic spectra, powder X-ray diffraction, and thermal behavior analysis. The Gaussian09 program employed the Density Functional Theory (DFT) approach to optimize the geometry of all synthesized compounds, therefore obtaining the most favorable structures and crucial parameters. An investigation was conducted to examine the impact of γ-irradiation on ligands and complexes. Before and after γ-irradiation, the antimicrobial efficiency was investigated for the activity of ligands and their chelates. The Cu(I) complex demonstrated enhanced antibacterial activity after irradiation, as well as other standard medications such as ampicillin and gentamicin. Similarly, the Cu(I) complex exhibited superior activity against antifungal species relative to the standard drug Nystatin. The docking investigation utilized the target location of the topoisomerase enzyme (2xct) chain A.

Keywords: DFT; antimicrobial; complexes; molecular docking; thermal; γ-irradiation.

Grants and funding

The author(s) declare that no financial support was received for the research, authorship, and/or publication of this article.