Novel complex compounds of nickel with 3-(1-phenyl-2,3-dimethyl-pyrazolone-5)azopentadione-2,4: synthesis, NBO analysis, reactivity descriptors and
            <i>in silico</i>
            and
            <i>in vitro</i>
            anti-cancer and bioactivity studies

Tahirli, Shahla; Aliyeva, Fargana; Şenol, Halil; Demukhamedova, Svetlana; Akverdieva, Gulnara; Aliyeva, Irada; Veysova, Sitara; Sadeghian, Nastaran; Günay, Sevilay; Erden, Yavuz; Taslimi, Parham; Sujayev, Afsun; Chiragov, Famil

doi:10.1080/07391102.2024.2309646

Cited by 5 publications

(3 citation statements)

References 55 publications

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“…Simulations were conducted over a 200 ns time frame, with data recorded at 200 ps intervals. Molecular dynamic trajectories were generated and analyzed utilizing Desmond’s Simulation Interaction Diagram (SID) …”

Section: Methodsmentioning

confidence: 99%

“…The methods previously published by our research group were used to perform glide docking and induced fit docking. , The ligands that were prepared underwent docking with the receptors using the Induced Fit Docking (IFD) protocol in Schrödinger Release 2023-1. The IFD protocol, integrated into the Schrödinger suite, employs Glide (Schrödinger, LLC, New York, NY).…”

Section: Methodsmentioning

confidence: 99%

“…Molecular dynamic trajectories were generated and analyzed utilizing Desmond’s Simulation Interaction Diagram (SID). 47 …”

Section: Methodsmentioning

confidence: 99%

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Synthesis of Sorafenib−Ruthenium Complexes, Investigation of Biological Activities and Applications in Drug Delivery Systems as an Anticancer Agent

Zengin Kurt,

Öztürk Civelek,

Çakmak

et al. 2024

J. Med. Chem.

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Sorafenib, a multiple kinase inhibitor, is widely used as a first-line treatment for hepatocellular carcinoma. However, there is a need for more effective alternatives when sorafenib proves insufficient. In this study, we aimed to design a structure that surpasses sorafenib's efficacy, leading us to synthesize sorafenib− ruthenium complexes for the first time and investigate their properties. Our results indicate that the sorafenib−ruthenium complexes exhibit superior epidermal growth factor receptor (EGFR) inhibition compared to sorafenib alone. Interestingly, among these complexes, Ru3S demonstrated high activity against various cancer cell lines including sorafenib-resistant HepG2 cells while exhibiting significantly lower cytotoxicity than sorafenib in healthy cell lines. Further evaluation of cell cycle, cell apoptosis, and antiangiogenic effects, molecular docking, and molecular dynamics studies revealed that Ru3S holds great potential as a drug candidate. Additionally, when free Ru3S was encapsulated into polymeric micelles M1, enhanced cytotoxicity on HepG2 cells was observed. Collectively, these findings position Ru3S as a promising candidate for EGFR inhibition and warrant further exploration for drug development purposes.

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Section: Methodsmentioning

confidence: 99%

Section: Methodsmentioning

confidence: 99%