Synthesis, equilibrium, DFT, and docking studies of a homopiperazine complex with dibutyltin(IV)

Khalaf-Alla PA, Shoukry MM, Shehata MR, Abdel Wahab AM, van Eldik R (2023)

Publication Type: Journal article

Publication year: 2023

Journal

Journal of Coordination Chemistry Taylor & Francis

DOI: 10.1080/00958972.2023.2290986

Abstract

The interaction of dibutyltin(IV) dichloride (DBT) with 1,4-diazacycloheptane (homopiperazine, HP) was investigated. In solutions, the complexes formed a 1:1 complex, its protonated and hydrolyzed forms. The formation constants of the complexes and thermodynamic parameters as ΔH° and ΔS° were estimated. The optimization of the structure of the (Bu)2Sn(HP)Cl2 complex reveals that the tin is six-coordinate in a distorted octahedral geometry, where the two nitrogen atoms of homopiperazine and the two chloride ions are in one plane. The solid (Bu)2Sn(HP)Cl2 complex with homopiperazine was synthesized, and the composition was assigned by elemental micro-analysis and mass spectrum. The complex was investigated by infrared, mass spectra, and thermal measurements. The ligand and its complex were tested against antimicrobial Staphylococcus aureus (+ve), Escherichia coli (−ve), and antifungal Candida albicans and Aspergillus flavus. Anticancer activities of homopiperazine and its dibutyltin(IV) complex were tested against breast cancer cell lines. The molecular docking investigations were performed to know the possible modes of binding to the most active sites of the breast cancer oxidoreductase receptor and those of Escherichia coli.

Authors with CRIS profile

Rudi van Eldik Naturwissenschaftliche Fakultät

Involved external institutions

Cairo University EG Egypt (EG)

How to cite

APA:

Khalaf-Alla, P.A., Shoukry, M.M., Shehata, M.R., Abdel Wahab, A.M., & van Eldik, R. (2023). Synthesis, equilibrium, DFT, and docking studies of a homopiperazine complex with dibutyltin(IV). Journal of Coordination Chemistry. https://doi.org/10.1080/00958972.2023.2290986

MLA:

Khalaf-Alla, Perihan A., et al. "Synthesis, equilibrium, DFT, and docking studies of a homopiperazine complex with dibutyltin(IV)." Journal of Coordination Chemistry (2023).

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