Synthesis of novel VO (II)‐thaizole complexes; spectral, conformational characterization, MOE‐docking and genotoxicity

Abstract

New VO (II)‐thaizolyl hydrazine complexes were synthesized and characterized by analytical, spectral and theoretical techniques. Bi‐nuclear complexes were suggested for all synthesizes upon neutral poly‐dentate mode of bonding. UV–Vis and EPR spectra, proposed two structural geometries as, square‐planer and octahedral. TGA confirmed the contribution of solvent molecules through physical and/or coordinate‐bonding. XRD parameters calculated, displayed outstanding nanometer‐sizes for all nano‐crystalline compounds, which suffering slight imperfections. Also, SEM images showed, spherical‐shape that observed for most topographic particulates. Conformational study executed for all new synthesizes, demonstrated their optimized structural‐forms. Furthermore, important physical parameters were computed that predict essential characteristics as, biological efficiency. Predictable parameters as softness and electrophilicity, point to priority of VO (II)‐4d complex. Genotoxic study, was already examined, for all new synthesizes, against CT‐DNA and displayed complete deterioration for DNA, by influence of most tested compounds. Moreover, MOE‐docking technique, was executed against receptors of Y‐family DNA‐polymerase (4irk) and Key‐Enzyme Linking‐Metabolic Inflammation (4cyf). This docking study displayed the following ascending order; VO (II)‐4c,4irk ˃ VO (II)‐4d,4cyf ˃ VO (II)‐4c, 4cyf ˃ VO (II)‐4b, 4cyf, based on scoring‐energy values. This study concluded with promising prediction of these complexes in relation to DNA‐polymerase as well as inflammation enzyme that compared with known anti‐inflammatory drug (meloxicam).

Synthesis and characterization of Cu(II)-pyrazole complexes for possible anticancer agents; conformational studies as well as compatible in-silico and in-vitro assays

“…In general, reactivity values suggest the dominance of complexes over the free ligands [45]. In accordance with Gaussian 09 findings, partition coefficient values (Log p) and polarizability index, which are inversely proportional to biological efficiency, showed general superiority of complexes, especially for Cu(II)-L 5 [46].…”

Synthesis, Characterization, and Biological Activities of Novel Vanadium(IV) and Cobalt(II) Complexes

“…Metal ions are known to combine with many drugs and/or organic ligands to form complexes with enhanced ligand bioactivity. − This made the metal complexes to be widely used in medicinal, pharmaceutical, agricultural, and chemical industries. ,, Recent reports indicate that due attention is being given to the chemistry of metal–organic compounds and their clinical applications for the treatment of various disorders, including both communicable and non-communicable diseases. − Accordingly, researchers’ interest has shifted toward the synthesis of metal complexes that have biological activities, such as antioxidant and antimicrobial activities. In the past few decades, studies have revealed that complexes of metalssuch as copper, chromium, cobalt, manganese, vanadium, and zinchave promising antimicrobial, anti-oxidant, anti-tumor, and antidiabetic properties. ,,− The issue of metal-based therapy has witnessed increasing focus with respect to efficient strategies in the design of repository, slow-release, or long-acting drugs . In this regard, heterocyclic ligands containing imine are important classes of biologically active molecules that have attracted attention of bioinorganic, pharmaceutical, and medicinal chemists due to their familiar coordination behavior and wide range of pharmacological properties. ,,− …”

Novel Zinc(II) and Copper(II) Complexes of 2-((2-Hydroxyethyl)amino)quinoline-3-carbaldehyde for Antibacterial and Antioxidant Activities: A Combined Experimental, DFT, and Docking Studies

“…On the other hand, transition-metal complexes are being used in pharmaceutical and medicinal chemistry since the discovery of cisplatin . Several coordination compounds of metal ions (chromium, cobalt, copper, manganese, molybdenum, palladium, ruthenium, tungsten, vanadium, and zinc) have been applied in the treatment of various diseases owing to their antimicrobial and antioxidant, − anticancer, , antiproliferative, , anti-inflammatory, DNA binding and cytotoxicity, ,,, antitumor, and antidiabetic activities. Studies also indicated that Zn­(II) complexes exhibit anti-inflammatory, antidiabetic, antioxidant, and antimicrobial activities, , whereas Cu­(II) complexes exhibited promising antimicrobial, antioxidant, antiviral, DNA binding, ,, and antiproliferative activities.…”