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 (SCN)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 hydrogen 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.

GRAPHICAL ABSTRACT

KEYWORDS:

• Metal
• thiocyanate
• DFT calculations
• molecular docking
• topology analyses

Acknowledgments

The authors extend their appreciation to the Researchers Supporting Project, King Saud University, Riyadh, Saudi Arabia, for funding this work through grant No. RSP2024R353.

Disclosure statement

No potential conflict of interest was reported by the author(s).

Appendix A. Supplementary material

A CCDC Deposition Number 2175888 contains the supplementary crystallographic data for the cobalt polymer. This data can be obtained free of charge via http://www.ccdc.cam.ac.uk/conts/retrieving.html, or from the Cambridge Crystallographic Data Center, 12 Union Road, Cambridge CB2 1EZ, UK; fax: [phone]; or email: [email protected].

Additional information

Funding

This research was funded by Researchers Supporting Project No. RSP2024R353, King Saud University, Riyadh, Saudi Arabia.