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MOLECULAR DOCKING STUDY OF NATURALLYOCCURRING COMPOUNDS AS INHIBITORS OF N-MYRISTOYL TRANSFERASE TOWARDS ANTIFUNGAL AGENTS DISCOVERY

Guerrero-Perilla, Camilo and Bernal, Freddy A. and Coy-Barrera, Ericsson D. (2015) MOLECULAR DOCKING STUDY OF NATURALLYOCCURRING COMPOUNDS AS INHIBITORS OF N-MYRISTOYL TRANSFERASE TOWARDS ANTIFUNGAL AGENTS DISCOVERY. Revista Colombiana de Ciencias Químico-Farmacéuticas, 44 (2). pp. 162-178. ISSN 1909-6356

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Resumen

Fungal infections currently remain as a common problem in public health. Actually, drug discovery programs are oriented to the searching for lead structures. Virtual screening and molecular docking constitute great alternatives in order tofind hit compounds. Novel infection targets can also be defined and employed together with molecular docking tools in drug discovery programs. Thus, thirty-two natural compounds were docked within the active site of N-myristoyl transferase (NMT) as antifungal enzyme target. From tested compounds, alkaloids, flavonoids, xanthones, and quinones exhibited strongest mean interaction with NMT than terpenoids, coumarins and phenolics. Particularly, affinities for one aporphine alkaloid, a prenylated flavonoid and two xanthones resulted to be comparable with thatof previously reported synthetic inhibitor. Several hydrophobic and polar contacts were demonstrated by comparing different computational tools. The present results let to establish three possible lead structures to develop antifungal drugs although subsequent SAR analyses are still required.

Tipo de documento:Artículo - Article
Temática:6 Tecnología (ciencias aplicadas) / Technology > 66 Ingeniería química y Tecnologías relacionadas/ Chemical engineering
6 Tecnología (ciencias aplicadas) / Technology > 61 Ciencias médicas; Medicina / Medicine & health
Unidad administrativa:Revistas electrónicas UN > Revista Colombiana de Ciencias Químico Farmacéuticas
Código ID:67660
Enviado por : Dirección Nacional de Bibliotecas STECNICO
Enviado el día :20 Septiembre 2018 19:58
Ultima modificación:20 Septiembre 2018 19:58
Ultima modificación:20 Septiembre 2018 19:58
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