New tyrosinase inhibitors selected by atomic linear indices-based classification models

Gerardo M. Casañola-Martín, Mahmud Tareq Hassan Khan, Yovani Marrero-Ponce, Arjumand Ather, Mukhlis N. Sultankhodzhaev, Francisco Torrens

Producción científica: Contribución a una revistaArtículorevisión exhaustiva

54 Citas (Scopus)

Resumen

In the present report, the use of the atom-based linear indices for finding functions that discriminate between the tyrosinase inhibitor compounds and inactive ones is presented. In this sense, discriminant models were applied and globally good classifications of 93.51% and 92.46% were observed for non-stochastic and stochastic linear indices best models, respectively, in the training set. The external prediction sets had accuracies of 91.67% and 89.44%. In addition, these fitted models were used in the screening of new cycloartane compounds isolated from herbal plants. A good behavior is shown between the theoretical and experimental results. These results provide a tool that can be used in the identification of new tyrosinase inhibitor compounds.

Idioma originalInglés
Páginas (desde-hasta)324-330
Número de páginas7
PublicaciónBioorganic and Medicinal Chemistry Letters
Volumen16
N.º2
DOI
EstadoPublicada - 15 ene. 2006
Publicado de forma externa

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