Cytotoxicity and Antibacterial Potentials of Mixed Ligand Cu(II) and Zn(II) Complexes: A Combined Experimental and Computational Study.

Autor: Alem MB; Department of Applied Chemistry, Adama Science and Technology University, P.O.Box 1888, Adama 251, Ethiopia., Desalegn T; Department of Applied Chemistry, Adama Science and Technology University, P.O.Box 1888, Adama 251, Ethiopia., Damena T; Department of Chemistry, Wachemo University, P.O.Box 667, Hossana 667, Ethiopia., Alemayehu Bayle E; Graduate Institute of Applied Science and Technology, National Taiwan University of Science and Technology, 10607 Taipei, Taiwan.; Department of Chemistry, Debre Markos University, P.O. Box 269, Debre Markos 269, Ethiopia., Koobotse MO; School of Allied Health Professions, University of Botswana, P/bag UB, 0022 Gaborone, Botswana., Ngwira KJ; Molecular Sciences Institute, School of Chemistry, University of the Witwatersrand, PO Wits, 2050 Johannesburg, South Africa., Ombito JO; Department of Chemistry, University of Botswana, P/bag UB, 0022 Gaborone, Botswana., Zachariah M; School of Allied Health Professions, University of Botswana, P/bag UB, 0022 Gaborone, Botswana., Demissie TB; Department of Chemistry, University of Botswana, P/bag UB, 0022 Gaborone, Botswana.
Jazyk: angličtina
Zdroj: ACS omega [ACS Omega] 2023 Mar 29; Vol. 8 (14), pp. 13421-13434. Date of Electronic Publication: 2023 Mar 29 (Print Publication: 2023).
DOI: 10.1021/acsomega.3c00916
Abstrakt: [Cu(C 15 H 9 O 4 )(C 12 H 8 N 2 )O 2 C 2 H 3 ]·3H 2 O ( 1 ) and [Zn(C 15 H 9 O 4 )(C 12 H 8 N 2 )]O 2 C 2 H 3 ( 2 ) have been synthesized and characterized by ultraviolet-visible (UV-vis) spectroscopy, Fourier transform infrared (FTIR) spectroscopy, mass spectrometry, thermogravimetric analysis/differential thermal analysis (TGA/DTA), X-ray diffraction (XRD), scanning electron microscopy-energy-dispersive X-ray spectroscopy (SEM-EDX), and molar conductance, and supported by density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations. Square pyramidal and tetrahedral geometries are proposed for Cu(II) and Zn(II) complexes, respectively, and the XRD patterns showed the polycrystalline nature of the complexes. Furthermore, in vitro cytotoxic activity of the complexes was evaluated against the human breast cancer cell line (MCF-7). A Cu(II) centered complex with an IC 50 value of 4.09 μM was more effective than the Zn(II) centered complex and positive control, cisplatin, which displayed IC 50 values of 75.78 and 18.62 μM, respectively. In addition, the newly synthesized complexes experienced the innate antioxidant nature of the metal centers for scavenging the DPPH free radical (up to 81% at 400 ppm). The biological significance of the metal complexes was inferred from the highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) energy band gap, which was found to be 2.784 and 3.333 eV, respectively for 1 and 2 , compared to the ligands, 1,10-phenathroline (4.755 eV) and chrysin (4.403 eV). Moreover, the molecular docking simulations against estrogen receptor alpha (ERα; PDB: 5GS4) were strongly associated with the in vitro biological activity results ( E B and K i are -8.35 kcal/mol and 0.76 μM for 1 , -7.52 kcal/mol and 3.07 μM for 2 , and -6.32 kcal/mol and 23.42 μM for cisplatin). However, more research on in vivo cytotoxicity is suggested to confirm the promising cytotoxicity results.
Competing Interests: The authors declare no competing financial interest.
(© 2023 The Authors. Published by American Chemical Society.)
Databáze: MEDLINE
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