QSAR Analysis of Isosteviol Derivatives as alpha-Glucosidase Inhibitors with Element Count and Other Descriptors

• Tipo: Artigo em Revista Científica Internacional
• Data: 2011

Autores

Hari Narayana H N Moorthy (Autor) Outra; Maria J Ramos (Autor) FCUP; Pedro A Fernandes (Autor) FCUP

Revista

Título: Letters in Drug Design and Discovery

Vol. 8

Páginas: 14-25

ISSN: 1570-1808

Editora: Bentham Science

Indexação

ISI Web of Knowledge - 18 Citações

Scopus - 19 Citações

Classificação Científica

FOS: Ciências médicas e da saúde > Medicina básica

Outras Informações

ID Authenticus: P-002-Z30

DOI: 10.2174/157018011793663859

Abstract (EN): A QSAR analysis of 25 isosteviol derivatives was carried out to interpret the relationship between structural properties and alpha-glucosidase inhibitory activity. The selected significant models have good predictive ability, which was validated by LOO cross validation techniques (Q(2)>0.6) and which gives significant Cook's distances (<1) and other statistical parameters. The selected significant models suggest that the nitrogen count amongst those that contribute most to alpha-glucosidase inhibitory activity is positively accounted for activity. Besides nitrogen count, the XlogP (by Kellog method) and the SlogP (by Audry method) mosthydrophobichydrophilic distance descriptors also contribute positively and the Quadrupole2, Avg+P and SAMH parameters are negatively contributed for the activity while a triple bonded atom connected with another triple bonded atom by four or seven bonds distance is important for the activity. In conclusion, the presence of nitrogen atom along with the hydrophobic-hydrophilic distance in the molecule is important for the alpha-glucosidase inhibitory activity.

Idioma: Inglês

Tipo (Avaliação Docente): Científica

Nº de páginas: 12