A1 Journal article (refereed)
Preparation of novel [Co(SCN)4] hybrid material : crystal structure investigation, DFT mechanistic analysis, antioxidant activity, and molecular docking study for potential inflammatory disorder control (2024)

Makhlouf, J., Louis, H., Benjamin, I., Amodu, I. O., Valkonen, A., Abuelizz, H. A., El Bakri, Y., Al-Salahi, R., & Smirani Sta, W. (2024). Preparation of novel [Co(SCN)4] hybrid material : crystal structure investigation, DFT mechanistic analysis, antioxidant activity, and molecular docking study for potential inflammatory disorder control. Journal of Sulfur Chemistry, In Press. https://doi.org/10.1080/17415993.2024.2334948

JYU authors or editors

Publication details

All authors or editors: Makhlouf, Jawher; Louis, Hitler; Benjamin, Innocent; Amodu, Ismail O.; Valkonen, Arto; Abuelizz, Hatem A.; El Bakri, Youness; Al-Salahi, Rashad; Smirani Sta, Wajda

Journal or series: Journal of Sulfur Chemistry

ISSN: 1741-5993

eISSN: 1741-6000

Publication year: 2024

Publication date: 28/03/2024

Volume: In Press

Publisher: Taylor & Francis

Publication country: United Kingdom

Publication language: English

DOI: https://doi.org/10.1080/17415993.2024.2334948

Publication open access: Not open

Publication channel open access: 

Publication is parallel published (JYX): https://jyx.jyu.fi/handle/123456789/94823

Abstract

The crystal structure of the title solvated coordination compound, [Co CN)4(BtaH)2]·(BtaH)2.6(H2O), consists of discrete complexes in which the Co2+cations are sixfold coordinated by four N-bonded thiocyanate anions and two 1-H benzotriazolium molecules to generate distorted trans-CoN6 octahedra. The discrete entities are each connected by three solvate molecules into chains via strong O—H···N hydrogen bonds. These chains are further linked by additional O—H···N, N—H···O, N—H···S, O—H···S and O—H···O hydro-gen bonds into a three-dimensional network. Within this network, channels are formed that propagate along the c-axis direction and embed additional acetonitrile solvent molecules that are hydrogen-bonded to the network. In addition, density functional theory (DFT)calculations using the M06-2X/gen method were used to study the system’s electronic properties. Interestingly, molecular docking and topological analyses were performed on compounds against various target anti-inflammatory receptors to investigate which targets exhibit the best binding affinities and hydrogen-bonding interactions. Done. As a result, it exhibits excellent anti-inflammatory activity, making it a suitable drug candidate for inflammatory diseases.

Keywords: coordination complexes; sulphur compounds; cobalt; crystals; density functional theory; bioactive compounds; antioxidants

Free keywords: metal; thiocyanate; DFT calculations; molecular docking; topology analyses

Contributing organizations

Ministry reporting: Yes

VIRTA submission year: 2024

Preliminary JUFO rating: 1