A1 Journal article (refereed)
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 (2024)
Ferchichi, A., Makhlouf, J., Chukwuemeka, K., Valkonen, A., Abuelizz, H. A., Al-Salahi, R., El Bakri, Y., & Smirani, W. (2024). 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. New Journal of Chemistry, 48(36), 15747-15759. https://doi.org/10.1039/d4nj03197k
JYU authors or editors
Publication details
All authors or editors: Ferchichi, Amal; Makhlouf, Jawher; Chukwuemeka, Kelechi; Valkonen, Arto; Abuelizz, Hatem A.; Al-Salahi, Rashad; El Bakri, Youness; Smirani, Wajda
Journal or series: New Journal of Chemistry
ISSN: 1144-0546
eISSN: 1369-9261
Publication year: 2024
Publication date: 03/09/2024
Volume: 48
Issue number: 36
Pages range: 15747-15759
Publisher: Royal Society of Chemistry
Publication country: United Kingdom
Publication language: English
DOI: https://doi.org/10.1039/d4nj03197k
Publication open access: Not open
Publication channel open access:
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.
Keywords: chemical synthesis; coordination complexes; crystals; molecules; structure (properties)
Contributing organizations
Ministry reporting: Yes
VIRTA submission year: 2024
Preliminary JUFO rating: 1
