Análisis in silico de compuestos activos de plantas medicinales peruanas con actividad antifúngica
No Thumbnail Available
Date
2025
Authors
Journal Title
Journal ISSN
Volume Title
Publisher
Universidad Nacional de Trujillo
Abstract
Este estudio de investigación tuvo como objetivo evaluar la relación estructura actividad in silico de compuestos con actividad antifúngica derivados de plantas medicinales peruanas reportados en literatura. Se realizó la búsqueda de información en bases de datos como: Google Scholar, PubMed, ScienceDirect y Scopus, utilizando la combinación de términos; ("Antifungal" OR "Antimycotic" OR "Fungicide") AND ("Plants" OR "Medicinal" OR "Product") AND ("Peru" OR "Peruvian"). Se identificaron 29 compuestos con actividad antifúngica comprobada. Se utilizaron las estructuras de escualeno epoxidasa, Cyp51 y 1,3 β glucano sintasa como dianas farmacológicas. Las estructuras control y los ligandos fueron preparadas en el programa Open Babel y parametrizadas en AutoDock Tools. También, se realizó el modelo de similitud bidimensional mediante la ecuación de tanimoto en el algoritmo clique de similitud de ligando LiSiCA. Los corridos de Docking molecular en AutoDock Vina fueron 100 veces en cada ligando.target. Se determinó que el compuesto machaeridiol B obtuvo mejor interacción con cyp51, y los compuestos Genipatriol y jujubogenin para la Escualeno Epoxidasa y 1,3-β-glucano sintasa. El compuesto Genipatriol, con 48% de compatibilidad de actividad biológica, es similar al compuesto de referencia. El análisis de las propiedades fisicoquímicas y farmacocinéticas se realizó en SwissADME y Deep-PK, evidenciando al Genipatriol y jujubogenin con un rango óptimo de lipofilicidad, tienen solubilidad aceptable, una absorción favorable, no atraviesan fácilmente la barrera hematoencefálica y no presentan problemas mutagénicos. Se concluye que las moléculas Genipatriol, machaeridiol B, jujubogenin presentaron mejores perfiles como potenciales agentes antifúngicos.
ABSTRACT The research study aim was to evaluate the structure-activity relationship in silico of compounds with antifungal activity derived from peruvian medicinal plants reported in the literature. Information was searched in databases such as: Google Scholar, PubMed, ScienceDirect and Scopus, using the combination of terms; (“Antifungal” OR “Antimycotic” OR “Fungicide”) AND (“Plants” OR “Medicinal” OR “Product”) AND (“Peru” OR “Peruvian”). Twenty-nine compounds with proven antifungal activity were identified. Squalene epoxidase, Cyp51 and 1,3 β-glucan synthase structures were used as pharmacological targets. The control structures and ligands were prepared in the Open Babel program and parameterized in AutoDock Tools. Also, two-dimensional similarity modeling was performed using the tanimoto equation in the LiSiCA ligand similarity clique algorithm. Molecular Docking runs in AutoDock Vina were 100 times on each ligand.target. It was determined that compound machaeridiol B obtained better interaction with cyp51, and compounds Genipatriol and jujubogenin for Squalene Epoxidase and 1,3- β-glucan synthase. The compound Genipatriol, with 48% biological activity compatibility, is similar to the reference compound. The analysis of the physicochemical and pharmacokinetic properties was performed in SwissADME and Deep-PK, evidencing Genipatriol and jujubogenin with an optimal range of lipophilicity, have acceptable solubility, favorable absorption, do not easily cross the blood-brain barrier and do not present mutagenic problems. It is concluded that the molecules Genipatriol, machaeridiol B, jujubogenin presented better profiles as potential antifungal agents.
ABSTRACT The research study aim was to evaluate the structure-activity relationship in silico of compounds with antifungal activity derived from peruvian medicinal plants reported in the literature. Information was searched in databases such as: Google Scholar, PubMed, ScienceDirect and Scopus, using the combination of terms; (“Antifungal” OR “Antimycotic” OR “Fungicide”) AND (“Plants” OR “Medicinal” OR “Product”) AND (“Peru” OR “Peruvian”). Twenty-nine compounds with proven antifungal activity were identified. Squalene epoxidase, Cyp51 and 1,3 β-glucan synthase structures were used as pharmacological targets. The control structures and ligands were prepared in the Open Babel program and parameterized in AutoDock Tools. Also, two-dimensional similarity modeling was performed using the tanimoto equation in the LiSiCA ligand similarity clique algorithm. Molecular Docking runs in AutoDock Vina were 100 times on each ligand.target. It was determined that compound machaeridiol B obtained better interaction with cyp51, and compounds Genipatriol and jujubogenin for Squalene Epoxidase and 1,3- β-glucan synthase. The compound Genipatriol, with 48% biological activity compatibility, is similar to the reference compound. The analysis of the physicochemical and pharmacokinetic properties was performed in SwissADME and Deep-PK, evidencing Genipatriol and jujubogenin with an optimal range of lipophilicity, have acceptable solubility, favorable absorption, do not easily cross the blood-brain barrier and do not present mutagenic problems. It is concluded that the molecules Genipatriol, machaeridiol B, jujubogenin presented better profiles as potential antifungal agents.
Description
Keywords
Actividad antifúngica. Docking molecular. Genipatriol. Machaeridiol B. Jujubogenin