Abstract

MALDONADO ROJAS, Wilson; NOGUERA OVIEDO, Katia  and  OLIVEROVERBEL, Jesús. ACOPLAMIENTO INVERSO Y MAPEO DE FARMACÓFORO COMO HERRAMIENTAS PARA ENCONTRAR NUEVOS BLANCOS FARMACOLÓGICOS DE COMPUESTOS NATURALES. Rev. acad. colomb. cienc. exact. fis. nat. [online]. 2012, vol.36, n.140, pp.411-420. ISSN 0370-3908.

The resurgence of natural products on the drug discovery scene has its basis on the introduction of new approaches, technologies and methodologies, including the computer-aided design of bioactive molecules. TarFisDock and PharmMapper severs are computational tools employed for the search of potential drug targets for organic ligands. This work shows an example of application for these servers. The obtained results suggested that nature-derived molecules, such as ascididemine (Didemnum sp. Tunicado), peyssonol B (Peyssonnelia sp), asiatic acid (Centella asiatica) and the docosahexaenoic acid (fish oil), have as targets the dihydroorotate dehydrogenase, myeloperoxidase, retinoic acid receptor beta, and aldose reductase, respectivaley. These proteins have been related to diverse diseases and offer a theoretical explanation for some of the beneficial effects reported for evaluated molecules.

Keywords : AutoDock Vina; natural products; PharmMapper; pharmacophore; TarFisDock; Molecular docking.

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