QSAR Modeling, Molecular Docking and Cytotoxic Evaluation for Novel Oxidovanadium(IV) Complexes as Colon Anticancer Agents

Alomari, Fatimah Y.; Sharfalddin, Abeer A.; Abdellattif, Magda H.; Domyati, Doaa; Hussien, Mostafa A.

doi:10.3390/molecules27030649

Cited by 24 publications

(18 citation statements)

References 57 publications

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“…The stochiometric ratio of ligands to vanadium in the complexes was determined by the molar ratio method [17,18]. The concentration of metal was kept constant at 0.72 µM and pipetted into seven volumetric flasks (0, 1, 2, 3, .…”

Section: Molar Ratio Methodsmentioning

confidence: 99%

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

et al. 2022

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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.

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Section: Molar Ratio Methodsmentioning

confidence: 99%

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

et al. 2022

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“…Based on the molecular docking and QSAR results, [VO(CTZ)2] 2H2O was selected and tested for its inhibitory activity against colon cancer cell line (HCT116). The selected complex showed higher anticancer activity than the standard cisplatin chemotherapy drug 26 .…”

Section: Successful Stories Of Computational Drug Discoverymentioning

confidence: 95%

Review on QSAR using Anticancer Drug

Ahirwar

Kurmi

Khan

et al. 2022

Asian J Dental Health Sci

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New drug discovery has been acknowledged as a complicated, expensive, time-consuming, and challenging project. It has been estimated that around 12 years and 2.7 billion USD, on average, are demanded for a new drug discovery via traditional drug development pipeline. How to reduce the research cost and speed up the development process of new drug discovery has become a challenging, urgent question for the pharmaceutical industry. Computer-aided drug discovery (CADD) has emerged as a powerful and promising technology for faster, cheaper and more effective drug design. Recently, the rapid growth of computational tools for drug discovery, including anticancer therapies, has exhibited a significant and outstanding impact on anticancer drug design, and has also provided fruitful insights into the area of cancer therapy. In this work, we discussed the Qualitative structure activity relationship, a computer-aided drug discovery process with a focus on anticancer drugs. Keywords: New drug discovery, Computer-aided drug discovery, the Qualitative structure activity relationship, Anticancer

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“…Three models were made using these criteria. As shown in Table , the ideal prediction model with the fewest descriptors, maximum determination coefficient ( R 2 ), − and no descriptor collinearity was selected for further improvement. The “leave-one-out” (LOO) cross-validation approach was used to evaluate the models’ validity.…”

Section: Methodsmentioning

confidence: 99%

2-Amino Thiazole Derivatives as Prospective Aurora Kinase Inhibitors against Breast Cancer: QSAR, ADMET Prediction, Molecular Docking, and Molecular Dynamic Simulation Studies

Bathula,

Sankaranarayanan,

Malgija

et al. 2023

ACS Omega

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QSAR Modeling, Molecular Docking and Cytotoxic Evaluation for Novel Oxidovanadium(IV) Complexes as Colon Anticancer Agents

Cited by 24 publications

References 57 publications

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

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

Review on QSAR using Anticancer Drug

2-Amino Thiazole Derivatives as Prospective Aurora Kinase Inhibitors against Breast Cancer: QSAR, ADMET Prediction, Molecular Docking, and Molecular Dynamic Simulation Studies

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