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
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.
Main Authors
Format
Articles
Research article
Published
2024
Series
Subjects
Publication in research information system
Publisher
Taylor & Francis
The permanent address of the publication
https://urn.fi/URN:NBN:fi:jyu-202405153594Käytä tätä linkitykseen.
Review status
Peer reviewed
ISSN
1741-5993
DOI
https://doi.org/10.1080/17415993.2024.2334948
Language
English
Published in
Journal of Sulfur Chemistry
Citation
- 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
Additional information about funding
This research was funded by Researchers Supporting Project No. RSP2024R353, King Saud Univer-sity, Riyadh, Saudi Arabia.
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