title: Molecular docking and multivariate analysis of xanthones as antimicrobial and antiviral agents.
abstract: 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.
authors.affiliation: Laboratorio de Química Bioorgánica, Departamento de Química, Facultad de Ciencias Básicas y Aplicadas, Universidad Militar Nueva Granada, Cundinamarca 250240, AA 49300, Colombia. freddy.bernal@unimilitar.edu.co.
authors.forename: Freddy A
authors.initials: FA
authors.lastname: Bernal
authors.affiliation: Laboratorio de Química Bioorgánica, Departamento de Química, Facultad de Ciencias Básicas y Aplicadas, Universidad Militar Nueva Granada, Cundinamarca 250240, AA 49300, Colombia. ericsson.coy@unimilitar.edu.co.
authors.forename: Ericsson
authors.initials: E
authors.lastname: Coy-Barrera
mesh_terms: D000935:Antifungal Agents / Q000737:chemistry*; D000998:Antiviral Agents / Q000737:chemistry*; D005656:Fungal Proteins / Q000737:chemistry*; D062105:Molecular Docking Simulation; D013329:Structure-Activity Relationship; D014764:Viral Proteins / Q000737:chemistry*; D044004:Xanthones / Q000737:chemistry*
chemical_list: D000935:Antifungal Agents; D000998:Antiviral Agents; D005656:Fungal Proteins; D014764:Viral Proteins; D044004:Xanthones
keywords: antifungal; antiviral; molecular docking; multivariate analysis; target enzymes; xanthones