Manganese (III) complexes with a tetradentate thiosemicarbazone. Structural characterization, electrochemistry, antioxidant capability, molecular docking and dynamics ...
Yazarlar (5)
Sinem Ortaboy Sezer
Tuncay Karakurt
Büşra Kaya
Onur Şahin
Bahri Ülküseven
| Makale Türü | Özgün Makale (Uluslararası alan indekslerindeki dergilerde yayınlanan tam makale) | ||
| Dergi Adı | Structural Characterization, Electrochemistry, Antioxidant Capability, Molecular Docking and Dynamics Simulation on the Potential Inhibitory Activity of Cyclin-Dependent Kinase | ||
| Dergi Tarandığı Indeksler | |||
| Makale Dili | İngilizce | Basım Tarihi | 10-2024 |
| Cilt / Sayı / Sayfa | 261 / 0 / 117128–0 | DOI | – |
| Makale Linki | https://www.sciencedirect.com/science/article/pii/S0277538724003048 | ||
| UAK Araştırma Alanları |
Fen Bilimleri ve Matematik
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| Özet |
| Two manganese(III) complexes with the general formula [MnIII(L)X] (where L is a tetradentate thiosemicarbazone; X = Cl (Mn1) or N3 (Mn2 is new) were synthesized and verified the expected structures by experimental and theoretical methods. Electrochemical behavior of the manganese complexes were studied using cyclic voltammetry (CV) and square wave voltammetry (SWV). TEAC and DPPH values were determined and compared with those of ascorbic acid (AA). Further, the correlation between the antioxidant data and redox potentials was discussed. Molecular dynamics (MD) simulations were performed after calculating the binding affinities to cyclin-dependent kinase 2 for Mn1, Mn2, and AA to clarify some information about their thermodynamic and dynamic properties and to validate the molecular docking results. The calculations gave the binding affinities that are −6.0, −8.6 and −9.4 kcal/mol for AA, Mn1 … |
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