QSAR analysis of isosteviol derivatives as ¿-glucosidase inhibitors with element count and other descriptors

• Type: Article in International Scientific Journal
• Date: 2011

Authors

Hari Narayana Moorthy, NS (Author) Other; Ramos, MJ (Author) FCUP; Fernandes, PA (Author) FCUP

Journal

Title: Letters in Drug Design and Discovery

Vol. 8

Pages: 14-25

ISSN: 1570-1808

Publisher: Bentham Science

Indexing

ISI Web of Knowledge

Scopus - 19 Citations

Other information

Authenticus ID: P-00F-J9F

DOI: 10.2174/157018011793663859

Abstract (EN): A QSAR analysis of 25 isosteviol derivatives was carried out to interpret the relationship between structural properties and ¿-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 ¿-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 ¿-glucosidase inhibitory activity. © 2011 Bentham Science Publishers Ltd.

Language: English

Type (Professor's evaluation): Scientific