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.
Highlights
Despite great efforts to eradicate different human diseases, many of them remain as current health problems
Structurally diverse xanthones were employed in the searching of antifungal and/or antiviral compounds by molecular docking with the aid of statistical analysis
The dataset was assembled by affinity scores of 272 compounds towards 10 enzymes involved in vital metabolic processes of microorganisms
Summary
Despite great efforts to eradicate different human diseases, many of them remain as current health problems. Infectious diseases represent one of the most important challenges due to the very high levels of morbidity and mortality they cause [1]. The most common medical treatments in infectious disease management consist of chemotherapeutics based on typical antibiotic drugs, but decreased efficacy along the time has been demonstrated. The failures of chemotherapy have been rationalized by three reasons: development of resistance, new emerging infections and re-emerging diseases [1]. Permanent drug discovery and research programs are still required. Several research groups are developing ongoing studies on new antimicrobial agents around the world. Resistance development has been described as a natural evolutionary mechanism in the microorganisms, but it has been attributed to an undesirable side-effect of the use of antibiotics even at sub-lethal concentrations [2]
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