| Autor: |
Alshammari OAO; Department of Chemistry, College of Science, University of Ha'il, Ha'il 81451, Saudi Arabia., Maisara S; Department of Chemistry, College of Science, University of Ha'il, Ha'il 81451, Saudi Arabia., Alshammari B; Department of Chemistry, College of Science, University of Ha'il, Ha'il 81451, Saudi Arabia., Alshammari MR; Department of Chemistry, College of Science, University of Ha'il, Ha'il 81451, Saudi Arabia., Rakic V; Department of Agriculture and Food Technology Prokuplje, Academy of Vocational Studies of South Serbia, 18400 Prokuplje, Serbia., Dimitrić Marković J; Faculty of Physical Chemistry, University of Belgrade, 11000 Belgrade, Serbia., Jevtovic V; Department of Chemistry, College of Science, University of Ha'il, Ha'il 81451, Saudi Arabia., Dimić D; Faculty of Physical Chemistry, University of Belgrade, 11000 Belgrade, Serbia. |
| Abstrakt: |
Vanadium complexes have gained considerable attention as biologically active compounds. In this contribution, three previously reported dioxovanadium(V) complexes with pyridoxal semicarbazone, thiosemicarbazone, and S-methyl-iso-thiosemicarbazone ligands are theoretically examined. The intermolecular stabilization interactions within crystallographic structures were investigated by Hirshfeld surface analysis. These experimental structures were optimized at the B3LYP-D3BJ/6-311++G(d,p)(H,C,N,O,S)/def2-TZVP(V) level of theory, and crystallographic and optimized bond lengths and angles were compared. High correlation coefficients and low mean absolute errors between these two data sets proved that the selected level of theory was appropriate for the description of the system. The changes in structures and stability were examined by adding explicit solvent molecules. The Quantum Theory of Atoms in Molecules (QTAIM) was employed to analyze the intramolecular interactions with special emphasis on the effect of substituents. A good correlation between electron density/Laplacian and interatomic distance was found. Through molecular docking simulations towards Bovine Serum Albumin (BSA), the binding affinity of complexes was further investigated. The spontaneity of binding in the active position of BSA was shown. Further experimental studies on this class of compounds are advised. |
