Abstract
Four new drug-based oxidovanadium (IV) complexes were synthesized and characterized by various spectral techniques, including molar conductance, magnetic measurements, and thermogravimetric analysis. Moreover, optimal structures geometry for all syntheses was obtained by the Gaussian09 program via the DFT/B3LYP method and showed that all of the metal complexes adopted a square-pyramidal structure. The essential parameters, electrophilicity (ω) value and expression for the maximum charge that an electrophile molecule may accept (ΔNmax) showed the practical biological potency of [VO(CTZ)2] 2H2O. The complexes were also evaluated for their propensity to bind to DNA through UV–vis absorption titration. The result revealed a high binding ability of the [VO(CTZ)2] 2H2O complex with Kb = 1.40 × 10⁶ M−1. Furthermore, molecular docking was carried out to study the behavior of the VO (II) complexes towards colon cancer cell (3IG7) protein. A quantitative structure–activity relationship (QSAR) study was also implemented for the newly synthesized compounds. The results of validation indicate that the generated QSAR model possessed a high predictive power (R2 = 0.97). Within the investigated series, the [VO(CTZ)2] 2H2O complex showed the greatest potential the most selective compound comparing to the stander chemotherapy drug.
Highlights
Cancer is one of the leading causes of death, the fatal characteristic of which is uncontrollable and irregular growth
Oxidovanadium(IV) complexes of interest are given in the work of Biswal and his colleagues, who synthesized three novel water-soluble oxidovanadium(IV) compounds [16], and two of the obtained complexes showed significant anticancer activities against the human hepatic carcinoma cell line Hep3B, which could be considered as a candidate for further studies
The results obtained from elemental analysis, molar ratio, molar conductance, spectroscopic techniques, and thermal studies were used to build the input files for all synthesized oxidovanadium(IV) complexes and free ligands, running the jobs using the density function theory method (DFT)
Summary
Cancer is one of the leading causes of death, the fatal characteristic of which is uncontrollable and irregular growth. Vanadium complexes have been studied and have shown practical activity towards various tumor cell types [5] This finding suggests that vanadium complexes have beneficial therapeutic properties that could be extended to treat common types of cancer [5,6,7,8]. An in silico QSAR study was performed to rationalize the structure–activity relationship using a molecular operating environment (MOE) for the studied metal complexes This method can reduce the experimental time and effort required to examine all of the investigated compounds and focus on the promising molecules to further investigate by in vitro study. An in vitro assay was used to confirm the in-silico simulation results
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