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Molecules 2015, 20(7), 13165-13204; doi:10.3390/molecules200713165

Molecular Docking and Multivariate Analysis of Xanthones as Antimicrobial and Antiviral Agents

Laboratorio de Química Bioorgánica, Departamento de Química, Facultad de Ciencias Básicas y Aplicadas, Universidad Militar Nueva Granada, Cundinamarca 250240, AA 49300, Colombia
Author to whom correspondence should be addressed.
Academic Editor: Rino Ragno
Received: 1 April 2015 / Revised: 10 May 2015 / Accepted: 21 May 2015 / Published: 21 July 2015
(This article belongs to the Special Issue Molecular Docking in Drug Design)


Xanthones are secondary metabolites which have drawn considerable interest over the last decades due to their antimicrobial properties, among others. A great number of this kind of compounds has been therefore reported, but there is a limited amount of studies on screening for biological activity. Thus, as part of our research on antimicrobial agents of natural origin, a set of 272 xanthones were submitted to molecular docking (MD) calculations with a group of seven fungal and two viral enzymes. The results indicated that prenylated xanthones are important hits for inhibition of the analyzed enzymes. The MD scores were also analyzed by multivariate statistics. Important structural details were found to be crucial for the inhibition of the tested enzymes by the xanthones. In addition, the classification of active xanthones can be achieved by statistical analysis on molecular docking scores by an affinity-antifungal activity relationship approach. The obtained results therefore are a suitable starting point for the development of antifungal and antiviral agents based on xanthones. View Full-Text
Keywords: target enzymes; antifungal; antiviral; xanthones; molecular docking; multivariate analysis target enzymes; antifungal; antiviral; xanthones; molecular docking; multivariate analysis

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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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MDPI and ACS Style

Bernal, F.A.; Coy-Barrera, E. Molecular Docking and Multivariate Analysis of Xanthones as Antimicrobial and Antiviral Agents. Molecules 2015, 20, 13165-13204.

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