دورية أكاديمية
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Synthesis, characterization, biological potency, and molecular docking of Co 2+ , Ni 2+ and Cu 2+ complexes of a benzoyl isothiocyanate based ligand.

التفاصيل البيبلوغرافية
العنوان: Synthesis, characterization, biological potency, and molecular docking of Co 2+ , Ni 2+ and Cu 2+ complexes of a benzoyl isothiocyanate based ligand.
المؤلفون: Al-Farraj ES; Department of Chemistry, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), 11623, Riyadh, Saudi Arabia., Younis AM; Department of Chemistry, Faculty of Science, Mansoura University, Mansoura, Egypt., El-Reash GMIA; Department of Chemistry, Faculty of Science, Mansoura University, Mansoura, Egypt. gaelreash@mans.edu.eg.
المصدر: Scientific reports [Sci Rep] 2024 May 01; Vol. 14 (1), pp. 10032. Date of Electronic Publication: 2024 May 01.
نوع المنشور: Journal Article; Research Support, Non-U.S. Gov't
اللغة: English
بيانات الدورية: Publisher: Nature Publishing Group Country of Publication: England NLM ID: 101563288 Publication Model: Electronic Cited Medium: Internet ISSN: 2045-2322 (Electronic) Linking ISSN: 20452322 NLM ISO Abbreviation: Sci Rep Subsets: MEDLINE
أسماء مطبوعة: Original Publication: London : Nature Publishing Group, copyright 2011-
مواضيع طبية MeSH: Nickel*/chemistry , Copper*/chemistry , Molecular Docking Simulation* , Isothiocyanates*/chemistry , Isothiocyanates*/pharmacology , Coordination Complexes*/pharmacology , Coordination Complexes*/chemistry , Coordination Complexes*/chemical synthesis , Cobalt*/chemistry, Humans ; Ligands ; Cell Line, Tumor ; Anti-Bacterial Agents/pharmacology ; Anti-Bacterial Agents/chemistry ; Anti-Bacterial Agents/chemical synthesis ; Antineoplastic Agents/pharmacology ; Antineoplastic Agents/chemistry ; Antineoplastic Agents/chemical synthesis
مستخلص: The primary objective of the present study was to produce metal complexes of H 4 DAP ligand (N,N'-((pyridine-2,6-diylbis(azanediyl))bis(carbonothioyl))dibenzamide) derived from 2,6-diaminopyridine and benzoyl isothiocyanate with either ML or M 2 L stoichiometry. There are three distinct coordination complexes obtained with the formulas [Co(H 2 DAP)]·H 2 O, [Ni 2 (H 2 DAP)Cl 2 (H 2 O) 2 ]·H 2 O, and [Cu(H 4 DAP)Cl 2 ]·3H 2 O. The confirmation of the structures of all derivatives was achieved through the utilization of several analytical techniques, including FT-IR, UV-Vis, NMR, GC-MS, PXRD, SEM, TEM analysis, and QM calculations. Aiming to analyze various noncovalent interactions, topological methods such as QTAIM, NCI, ELF, and LOL were performed. Furthermore, the capacity of metal-ligand binding was examined by fluorescence emission spectroscopy. An in vitro investigation showed that the viability of MDA-MB-231 and HepG-2 cells was lower when exposed to the manufactured Cu 2+ complex, in comparison to the normal cis-platin medication. The compounds were further evaluated for their in vitro antibacterial activity. The Ni 2+ complex has shown promising activity against all tested pathogens, comparable to the reference drugs Gentamycin and Ketoconazole. Furthermore, a computational docking investigation was conducted to further examine the orientation, interaction, and conformation of the recently created compounds on the active site of the Bcl-2 protein.
(© 2024. The Author(s).)
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معلومات مُعتمدة: Grant Number: IMSIU-RG23088 This work was supported and funded by the Deanship of Scientific Research at Imam Mohammad Ibn Saud Islamic University (IMSIU); Grant Number: IMSIU-RG23088 This work was supported and funded by the Deanship of Scientific Research at Imam Mohammad Ibn Saud Islamic University (IMSIU); Grant Number: IMSIU-RG23088 This work was supported and funded by the Deanship of Scientific Research at Imam Mohammad Ibn Saud Islamic University (IMSIU)
فهرسة مساهمة: Keywords: Absorption and emission spectroscopy; Biological activity; Molecular docking; Quantum chemical computations; Thermodynamic and kinetic stability
المشرفين على المادة: 7OV03QG267 (Nickel)
789U1901C5 (Copper)
0 (Isothiocyanates)
0 (Ligands)
0 (Coordination Complexes)
3G0H8C9362 (Cobalt)
0 (Anti-Bacterial Agents)
0 (Antineoplastic Agents)
تواريخ الأحداث: Date Created: 20240501 Date Completed: 20240501 Latest Revision: 20240504
رمز التحديث: 20240504
مُعرف محوري في PubMed: PMC11063136
DOI: 10.1038/s41598-024-58108-5
PMID: 38693156
قاعدة البيانات: MEDLINE
الوصف
تدمد:2045-2322
DOI:10.1038/s41598-024-58108-5