Preparation, Antimicrobial Activity and Docking Study of Vanadium Mixed Ligand Complexes Containing 4-Amino-5-hydrazinyl-4H-1,2,4-triazole-3-thiol and Aminophenol Derivatives

Abstract

The synthesis of mixed-ligand complexes is considered an important strategy for developing new metal complexes of enhanced biological activity. This paper presents the synthesis, characterization, in vitro antimicrobial assessment, and theoretical molecular docking evaluation for synthesized oxidovanadium (V) complexes. The proposed structures of the synthesized compounds were proved using elemental and different spectroscopic analysis. The antimicrobial tests showed moderate activity of the compounds against the Gram-positive bacterial strains and the fungal yeast, whereas no activity was observed against the Gram-negative bacterial strains. The performance of density functional theory (DFT) was conducted to study the interaction mode of the targeted compounds with the biological system. Calculating the quantitative structure-activity relationship (QSPR) was performed depending on optimization geometries, frontier molecular orbitals (FMOs), and chemical reactivities for synthesized compounds. The molecular electrostatic potentials (MEPs) that were plotted link the interaction manner of synthesized compounds with the receptor. The molecular docking evaluation revealed that the examined compounds may possess potential antibacterial activity.

Benzimidazole‐1,3,4‐Oxadiazole Hybrids: Synthesis, Anticancer Evaluation, Docking and DFT Studies

“…indicated promising stabilization efficiency and η displayed low ability transformation of electronic‐current to distortion direction [39] . It has been reported that low IP indicates good anticancer efficiency [38] . It can be observed that compounds 7 – 17 possess low (IP=0.202 to 0.206 au.)…”

“…The calculated descriptors for all the molecules and the reported biomaterials values were harmonized [38] and are listed in table 3. The low ΔE =−0.058 to −0.168 au.…”

Exploring Antimicrobial Features for New Imidazo[4,5-b]pyridine Derivatives Based on Experimental and Theoretical Study

“…To verify the relationship between the biological findings in vitro and the interaction affinities of the investigated hybrids, the docking analysis of the most active derivatives, 2 , 4 and 6 , was assessed to identify their binding mode inside the (PDB: 1DLS) [ 40 ] and DNA gyrase (PDB; 4uro [ 41 , 42 , 43 ]) active sites, as well as the structural orientation and conformation. The docking steps were applied as in a previously reported method [ 44 , 45 ].…”

Chemical Synthesis, Characterization, and Computational Investigation of Two Schiff Bases Derived From 3-(2-Hydroxyphenyl)-4-amino-4H-1,2,4-triazole-5- thiol and Their Corresponding Oxovanadium(IV) Complexes

“…The weak stretching bands of the ligands, L 1, and L 2 , were observed at 2555 cm −1 and 2557 cm -1 respectively due to ν(S−H) group disappearing in both the vanadium complexes confirming the participation of sulfur atom in complexation by deprotonation. It is clearly observed that these two weak bands due to the thiol group (−SH) and other two bands due to the thione group (C=S) at 1062 and 1060 cm -1 for respective ligands, seen in IR spectra of both the ligands illustrate the thione-thiol tautomerism of the Schiff bases [5,15]. The weak and broad band observed at ~(3387−3236) cm −1 range could be assigned to the stretching vibrations of the O−H group.…”

“…In recent years, important metal chelators, Schiff bases and their numerous forms, are being discovered for the treatment of diseases like bacterial, fungal, and viral infections, tuberculosis, tumor, etc. [4,5]. The study of chemistry and biological performances of the vanadium complexes with different chelators and complexation agents by changing their substituting functional groups have added novelty to this type of research.…”