Next Article in Journal
Purification, Partial Characterization and Immobilization of a Mannose-Specific Lectin from Seeds of Dioclea lasiophylla Mart.
Previous Article in Journal
Structural Characterization of Intrinsically Disordered Proteins by NMR Spectroscopy
Article Menu

Export Article

Open AccessArticle
Molecules 2013, 18(9), 10829-10856;

An Insight into the Anticancer Activities of Ru(II)-Based Metallocompounds Using Docking Methods

Department of Chemistry, University of Fort Hare, Private Bag X1314, Alice 5700, South Africa
Author to whom correspondence should be addressed.
Received: 21 June 2013 / Revised: 19 August 2013 / Accepted: 22 August 2013 / Published: 4 September 2013
Full-Text   |   PDF [725 KB, uploaded 18 June 2014]   |  


Unlike organic molecules, reports on docking of metal complexes are very few; mainly due to the inadequacy of force fields in docking packages to appropriately characterize the metal atoms that consequentially hinder the rational design of metal-based drug complexes. In this study we have made used Molegro and Autodock to predict the anticancer activities of selected Ru(II) complexes against twelve anticancer targets. We observed that introducing the quantum calculated atomic charges of the optimized geometries significantly improved the docking predictions of these anticancer metallocompounds. Despite several limitations in the docking of metal-based complexes, we obtained results that are highly correlated with the available experimental results. Most of our newly proposed metallocompounds are found theoretically to be better anticancer metallocompounds than all the experimentally proposed RAPTA complexes. An interesting features of a strong interactions of new modeled of metallocompounds against the two base edges of DNA strands suggest similar mechanisms of anticancer activities similar to that of cisplatin. There is possibility of covalent bonding between the metal center of the metallocompounds and the residues of the receptors DNA-1, DNA-2, HDAC7, HIS and RNR. However, the general results suggest the possibility of metals positioning the coordinated ligands in the right position for optimal receptor interactions and synergistic effects, rather than forming covalent bonds. View Full-Text
Keywords: ruthenium complexes; anticancer; docking methods; receptors ruthenium complexes; anticancer; docking methods; receptors

Figure 1

This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

Share & Cite This Article

MDPI and ACS Style

Adeniyi, A.A.; Ajibade, P.A. An Insight into the Anticancer Activities of Ru(II)-Based Metallocompounds Using Docking Methods. Molecules 2013, 18, 10829-10856.

Show more citation formats Show less citations formats

Related Articles

Article Metrics

Article Access Statistics



[Return to top]
Molecules EISSN 1420-3049 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top