Synthesis, crystal structure, thermal analysis, spectroscopic, optical polarizability, and DFT studies, and molecular docking approaches of novel 2-methyl-benzylammonium derivatives for potential anti-inflammatory control

Abstract

This work aims to investigate novel structures based on 2-methylbenzylamine cations [(C₈H₁₂N)₂Co(SCN)₄] (1) and [(C₈H₁₂N)SCN] (2). The novel complexes were characterized and investigated by various techniques such as differential thermogravimetry analysis, FT-IR, UV-visible spectroscopy, impedance complex analysis, molecular modeling based on DFT calculations, and molecular docking as potent anti-inflammatory agents. Based on the reported results of these characterization tools, the desired complex phases were confirmed. These novel compounds were characterized by FTIR analysis, which supported the presence of surface ligand groups of thiocyanates, and UV-visible spectroscopy showed the optical transparencies of the titled compounds in addition to the confirmation of the electronic transition. Complex packing occurred through the N–H⋯S and N–H⋯N H-bond interactions, forming a ring in addition to CH-interactions, resulting in a 3-D network. Finally, molecular docking occurred for both complexes, which suggests that the complexes have anti-inflammatory potential.