In silico analysis of active compounds of Peruvian medicinal plants with antifungal activity

The current study aimed was analyze the active compounds of Peruvian medicinal plants with antifungal activity through in silico analysis. Published papers, regarding molecules derived from Peruvian natural products with antifungal activity, were searched in databases such as Google Scholar, PubMed, ScienceDirect, and Scopus, using the combination of keywords; (“Antifungal” OR “Antimycotic” OR “Fungicide”) AND (“Plants” OR “Medicinal” OR “Natural Product”) AND (“Peru” OR “Peruvian”). Twenty-nine compounds with in vitro antifungal activity were identified. As molecular targets, Farnesyltransferase, Cyp51, and 1,3 β-glucan synthase structures were selected, while structures from commercial antifungals and natural products were prepared in the Open Babel program and parameterized in AutoDock Tools. Also, two-dimensional similarity was performed using the Tanimoto score in the Ligand Similarity Clique Algorithm (LiSiCA). Molecular Docking was performed in AutoDock Vina 1.1.2 on each ligand-target. It was found that the natural compounds machaeridiol B showed a favorable interaction with Cyp51, and compounds genipatriol and jujubogenin with Farnesyltransferase and 1,3-β-glucan synthase, respectively. The analysis of the physicochemical and pharmacokinetic properties was performed using the SwissADME and Deep-PK servers, which revealed that genipatriol and jujubogenin exhibit an optimal range of lipophilicity, acceptable solubility, favorable absorption, and do not cross the blood-brain barrier, indicating that they do not pose potential mutagenic side effects. It is concluded that the molecules genipatriol, machaeridiol B, and jujubogenin presented reliable profiles as potential antifungal agents.