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

Molecules

Freddy A. Bernal²  Ericsson Coy-Barrera¹ 

[1] Laboratorio de Química Bioorgánica, Departamento de Química, Facultad de Ciencias Básicas y Aplicadas, Universidad Militar Nueva Granada, Cundinamarca 250240, AA 49300, Colombia; E-Mail

关键词: target enzymes;    antifungal;    antiviral;    xanthones;    molecular docking;    multivariate analysis;   

DOI  :  10.3390/molecules200713165

来源: mdpi

【 摘 要 】

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.

【 授权许可】

CC BY   
© 2015 by the authors; licensee MDPI, Basel, Switzerland.