Manganese(III) complexes with a tetradentate thiosemicarbazone. Structural characterization, electrochemistry, antioxidant capability, molecular docking and dynamics simulation on the potential inhibitory activity of cyclin-dependent kinase 2

Ortaboy, Sinem; KARAKURT, TUNCAY; Kaya, Buşra; Şahin, Onur; Ülküseven, Bahri

doi:10.1016/j.poly.2024.117128

Manganese(III) complexes with a tetradentate thiosemicarbazone. Structural characterization, electrochemistry, antioxidant capability, molecular docking and dynamics simulation on the potential inhibitory activity of cyclin-dependent kinase 2

Yazarlar (5)

Sinem Ortaboy Istanbul University-Cerrahpasa, Türkiye

Prof. Dr. Tuncay KARAKURT Kırşehir Ahi Evran Üniversitesi, Türkiye

Buşra Kaya Istanbul University-Cerrahpasa, Türkiye

Onur Şahin Sinop Üniversitesi, Türkiye

Bahri Ülküseven Istanbul University-Cerrahpasa, Türkiye

Makale Türü	Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale)
Dergi Adı	Polyhedron (Q2)
Dergi ISSN	0277-5387 Wos Dergi Scopus Dergi
Dergi Tarandığı Indeksler	SCI-Expanded
Makale Dili	İngilizce	Basım Tarihi	10-2024
Kabul Tarihi	12-04-2026	Yayınlanma Tarihi	–
Cilt / Sayı / Sayfa	261 / 1 / 117128–0	DOI	10.1016/j.poly.2024.117128
Makale Linki	https://doi.org/10.1016/j.poly.2024.117128

Özet

Two manganese(III) complexes with the general formula [Mn^III(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 and Mn2, respectively. The experimental and theoretical results revealed that complex Mn2 having azide ion has a better antioxidant performance and also the highest docking score with the protein. The study demonstrated that such manganese complexes are suitable candidates to drug development against diseases caused by oxidative stress.

Anahtar Kelimeler

Antioxidant performance | Electrochemistry | Manganese | Molecular docking | Thiosemicarbazone

Science Direct

BM Sürdürülebilir Kalkınma Amaçları

Atıf Sayıları
Scopus	6
Web of Science	5

Manganese(III) complexes with a tetradentate thiosemicarbazone. Structural characterization, electrochemistry, antioxidant capability, molecular docking and dynamics simulation on the potential inhibitory activity of cyclin-dependent kinase 2

Dergi Adı	POLYHEDRON
Yayıncı	Elsevier Ltd
Açık Erişim	Hayır
ISSN	0277-5387
E-ISSN	1873-3719
CiteScore	4,9
SJR	0,396
SNIP	0,600

Manganese(III) complexes with a tetradentate thiosemicarbazone. Structural characterization, electrochemistry, antioxidant capability, molecular docking and dynamics simulation on the potential inhibitory activity of cyclin-dependent kinase 2

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