A1 Journal article (refereed)
Growth, single crystal investigations, Hirshfeld surface analysis, DFT studies, molecular dynamics simulations, molecular docking, physico-chemical characterization and biological activity of novel thiocyanic complex with zinc transition metal precursor (2022)

Makhlouf, J., El Bakri, Y., Valkonen, A., Saravanan, K., Ahmad, S., & Smirani, W. (2022). Growth, single crystal investigations, Hirshfeld surface analysis, DFT studies, molecular dynamics simulations, molecular docking, physico-chemical characterization and biological activity of novel thiocyanic complex with zinc transition metal precursor. Polyhedron, 222, Article 115937. https://doi.org/10.1016/j.poly.2022.115937

JYU authors or editors

Publication details

All authors or editors: Makhlouf, Jawher; El Bakri, Youness; Valkonen, Arto; Saravanan, Kandasamy; Ahmad, Sajjad; Smirani, Wajda

Journal or series: Polyhedron

ISSN: 0277-5387

eISSN: 1873-3719

Publication year: 2022

Publication date: 25/05/2022

Volume: 222

Article number: 115937

Publisher: Elsevier

Publication country: United Kingdom

Publication language: English

DOI: https://doi.org/10.1016/j.poly.2022.115937

Publication open access: Not open

Publication channel open access: 

Publication is parallel published (JYX): https://jyx.jyu.fi/handle/123456789/93441

Abstract

The present work undertakes the study of novel thiocyanic complex, which have been obtained due to the interaction of cationic entities with the thiocyanate ligands. In fact, these latter are added to a transition metal leading to the production of novel solid-state complex that was studied and characterized by single crystal X-ray crystallography. However, (C11H18N2O)[Zn(SCN)4] crystallizes in orthorhombic system with the non-centrosymmetric space group P 212121, with the following lattice parameters: a = 8.4726(2) Å, b = 14.6043 (7) Å, c = 17.1927 (14) Å with V = 2127.3 (14) Å3 and Z = 4. Infrared spectrum was registered to revel the vibrational modes of the compound, add to the study of the optical properties using a polar solvent to carry out the UV–visible analysis. Thermogravimetric analysis techniques (TGA) and thermo-differential analysis techniques (DTA) were carried out to account for the thermal decomposition of complex. Furthermore, the antibacterial properties were determined against some bacteria. In order to gain insights into the role of weak molecular interactions in the complex that influence the self-assembly process and crystal packing, Hirshfeld surface analysis and DFT calculation were also performed. Furthermore, molecular docking and molecular dynamic simulations were performed for the compound against different antibacterial targets to identify to which target the compound show the best binding affinity. The MurF enzyme, which catalyzed the last cytoplasmic step of bacterial peptidoglycan synthesis, among the target was revealed to show better interactions with the enzyme and formed strong and stable intermolecular complex.

Keywords: coordination complexes; organometallic compounds; zinc; crystals; density functional theory; molecular dynamics; simulation

Free keywords: metal; thiocyanate; crystal structure; antibacterial activities; DFT calculations; molecular docking; molecular dynamics simulation

Contributing organizations

Ministry reporting: Yes

VIRTA submission year: 2022

JUFO rating: 1