ArticleMolecules (Basel, Switzerland)2013
Comparing the suitability of autodock, gold and glide for the docking and predicting the possible targets of Ru(II)-based complexes as anticancer agents.
Article in Molecules (Basel, Switzerland), 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 18 papers.
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Who cites it
18 citing papers in PubMed.
- Article
- Updating the Pharmacological Effects of α-Mangostin Compound and Unraveling Its Mechanism of Action: A Computational Study Review.Drug design, development and therapy · 2024Review
- The Application of MD Simulation to Lead Identification, Vaccine Design, and Structural Studies in Combat against Leishmaniasis - A Review.Mini reviews in medicinal chemistry · 2024Review
- Docking Studies and Molecular Dynamics Simulations of Potential Inhibitors from the Brown SeaweedBiotech (Basel (Switzerland)) · 2023Article
- An Overview of the Potential Medicinal and Pharmaceutical Properties of Ru(II)/(III) Complexes.International journal of molecular sciences · 2023Review
- Triazolyl Ru(II), Os(II), and Ir(III) complexes as potential HIV-1 inhibitors.Biometals : an international journal on the role of metal ions in biology, biochemistry, and medicine · 2022Article
- Unsymmetrical Trifluoromethyl Methoxyphenyl β-Diketones: Effect of the Position of Methoxy Group and Coordination at Cu(II) on Biological Activity.Molecules (Basel, Switzerland) · 2021Article
- Accelerating AutoDock4 with GPUs and Gradient-Based Local Search.Journal of chemical theory and computation · 2021Article
- Multifaceted targeting strategies in cancer against the human notch 3 protein: a computational study.In silico pharmacology · 2021Article
- Computational and Biological Comparisons of Plant Steroids as Modulators of Inflammation through Interacting with Glucocorticoid Receptor.Mediators of inflammation · 2019Article
- Article
- Anticancer activities of a β-amino alcohol ligand and nanoparticles of its copper(ii) and zinc(ii) complexes evaluated by experimental and theoretical methods.RSC advances · 2018Article
- KRDS: a web server for evaluating drug resistance mutations in kinases by molecular docking.Journal of cheminformatics · 2018Article
- Hypouricemic Effects ofFrontiers in pharmacology · 2017Article
- Docking Screens for Novel Ligands Conferring New Biology.Journal of medicinal chemistry · 2016Review
- Editorial of Special Issue Ruthenium Complex: The Expanding Chemistry of the Ruthenium Complexes.Molecules (Basel, Switzerland) · 2015Article
- Article
- An insight into the anticancer activities of Ru(II)-based metallocompounds using docking methods.Molecules (Basel, Switzerland) · 2013Article
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2 authors.
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Abstract
In cancer chemotherapy, metal-based complexes have been recognized as the most promising means of inhibiting cancer growth due to the successful application of cis-platin and its derivatives above many of the existing organic anticancer agents. The limitations in their rational design can be traced to the complexity of the mechanism of their operations, lack of proper knowledge of their targets and lack of force fields in docking packages to appropriately define the metal centre of the organometallic complexes. In this paper, some of the promising anticancer complexes of Ru(II) such as the rapta-based complexes formulated as [Ru(η6-p-cymene)L2(pta)] and those with unusual ligands are considered. CatB and kinases which have been experimentally confirmed as possible targets of the complexes are also predicted by the three methods as one of the most targeted receptors while TopII and HDAC7 are predicted by two and one of the methods as best targets. The interesting features of the binding of the complexes show that some of the complexes preferentially target specific macromolecules than the others, which is an indication of their specificity and possibility of their therapeutic combination without severe side effects that may come from competition for the same target. Also, introduction of unusual ligands is found to significantly improve the activities of most of the complexes studied. Strong correlations are observed for the predicted binding sites and the orientation of the complexes within the binding site by the three methods of docking. However there are disparities in the ranking of the complexes by the three method of docking, especially that of Glide.
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