Ancoragem molecular para avaliar o potencial anticaspa de metabólitos secundários do Pinhão Roxo
Keywords:
Docking, Jatropha gossypiifolia, VitexinAbstract
The objective of study was to investigate secondary metabolites with medicinal potential from Jatropha gossypiifolia L., vitexin and jatrophone, through in silico molecular coupling with a mutant lipase (SMG1), fundamental in survival of a dandruff-causing species (Malassezia globose). To obtain the structures, proteins and ligands, the PDB (Protein Data Bank) and PubChem were used, respectively. For the toxicity analysis of the binding molecules, ADMET 2.0 was used. Molecular dockings were performed by AutoDock Vina and visualized in Pymol, and Discovery Studio to obtain 2D and 3D images. The results of molecular coupling of SMG1 with its potential inhibitors reveal that jatrophone has high affinity in relation to other ligands, however, vitexin may have a lesser harmful effect. Such findings justify future in vitro and in vivo investigations, further exploring the biotechnological potential this plant, facilitating its integration into health system and enriching the country's list of herbal medicines, through National List of Essential Medicines (RENAME).
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