Theoretical Investigation by DFT and Molecular Docking of Synthesized Oxidovanadium(IV)-Based Imidazole Drug Complexes as Promising Anticancer Agents

Abstract

Vanadium compounds have been set in various fields as anticancer, anti-diabetic, anti-parasitic, anti-viral, and anti-bacterial agents. This study reports the synthesis and structural characterization of oxidovanadium(IV)-based imidazole drug complexes by the elemental analyzer, molar conductance, magnetic moment, spectroscopic techniques, as well as thermal analysis. The obtained geometries were studied theoretically using density functional theory (DFT) under the B3LYP level. The DNA-binding nature of the ligands and their synthesized complexes has been studied by the electronic absorption titrations method. The biological studies were carried with in-vivo assays and the molecular docking method. The EPR spectra asserted the geometry around the vanadium center to be a square pyramid for metal complexes. The geometries have been confirmed using DFT under the B3LYP level. Moreover, the quantum parameters proposed promising bioactivity of the oxidovanadium(IV) complexes. The results of the DNA-binding revealed that the investigated complexes bind to DNA via non-covalent mode, and the intrinsic binding constant (Kb) value for the [VO(SO4)(MNZ)2] H2O complex was promising, which was 2.0 × 106 M−1. Additionally, the cytotoxic activity of the synthesized complexes exhibited good inhibition toward both hepatocellular carcinoma (HepG-2) and human breast cancer (HCF-7) cell lines. The results of molecular docking displayed good correlations with experimental cytotoxicity findings. Therefore, these findings suggest that our synthesized complexes can be introduced as effective anticancer agents.

Biological efficacy of novel metal complexes of Nitazoxanide: Synthesis, characterization, anti-COVID-19, antioxidant, antibacterial and anticancer activity studies

“…The following cell lines are the most common types of carcinomas: MCF-7, a human breast cancer cell line; HELA, cancerous cervical tumor cells; and HEK293, human embryonic kidney cells [21] . The cytotoxic activities against the three cell lines were determined according to the dose values of potential drug exposure required to reduce survival in the cell lines to 50% (IC 50 ) and are presented in Table 5 and compared with cisplatin as a standard reference [20a] .…”

“…We used the Stern–Volmer equation to calculate the K SV , F o /F (or I 0 /I) = 1 + KSV [HSA], where F o is the fluorescence intensity in the absence of a quencher and F is the fluorescence intensity in the presence of metal complexes. K SV is the Stern–Volmer quenching constant obtained from the slope of the plot of F o /F [Complex] [18] , [21] .…”

Design, Synthesis and Bioactivity Evaluation of Novel 2-(pyrazol-4-yl)-1,3,4-oxadiazoles Containing an Imidazole Fragment as Antibacterial Agents

“…As a good pharmacodynamic group, imidazole can synergically enhance drug efficacy, improve in vitro and in vivo bioactivity, and reduce biotoxicity, and it also possesses excellent bioavailability, good tissue penetration and relatively low adverse reactions [ 1 , 2 , 3 ]. To date, imidazoles have become one of the most important skeletons in medicine and pesticide discovery, and many novel bioactive molecules have been reported based on this advantageous framework, such as antibacterial [ 4 , 5 ], antifungal [ 6 ], antiviral [ 7 ], anti-inflammatory [ 8 ], anticancer [ 9 ], antioxidant [ 10 ] and anti-Alzheimer’s disease [ 11 ]. Encouragingly, a number of imidazole core-containing medicines and pesticides have been successfully developed, especially in agricultural fields, and imidazole derivatives are widely applied as fungicides, herbicides and insecticides ( Figure 1 ).…”

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

“…Although many other medicinal properties of vanadium complexes like the insulin mimetic property have been studied extensively in the past decades, its complexes with Schiff bases were not able to underscore their effectiveness in the treatment of other different types of diseases. But the recent discovery of several VO(IV) complexes with various classes of Schiff bases having distinct therapeutic potentials against multitude of illness have revived its global attraction in pharmacology [2,3]. 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.…”

“…Due to synergistic advantages with experimental methods, computational modeling has emerged as a quick and viable support in the characterization of compounds. It helps in calculating and analyzing the electronic and structural properties, transport and optical properties, interactions and types of bonding, and other distinct features for specialized applications [3,6]. The computational approach helps to acquire a thorough understanding of the correlation between the structure of the studied compounds and its properties by revealing the structural and spectroscopic features at the atomic level, the reaction mechanisms, electronic rearrangement, and minimum energy conformers [7,8].…”