Publication Type : Journal Article
Thematic Areas : Nanosciences and Molecular Medicine
Publisher : Molecular Diversity
Source : Molecular Diversity, Volume 14, Number 1, p.39–49 (2010)
Url : https://doi.org/10.1007/s11030-009-9139-7
Campus : Kochi
School : Center for Nanosciences
Center : Amrita Center for Nanosciences and Molecular Medicine Move, Nanosciences
Department : Nanosciences and Molecular Medicine
Year : 2010
Abstract : Three-dimensional quantitative structure–activity relationship (3D-QSAR) models were developed based on comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA), on a series of 43 hydroxyethylamine derivatives, acting as potent inhibitors of $beta$-site amyloid precursor protein (APP) cleavage enzyme (BACE-1). The crystal structure of the BACE-1 enzyme (PDB ID: 2HM1) with one of the most active compound 28 was available, and we assumed it to be the bioactive conformation of the studied series, for 3D-QSAR analysis. Statistically significant 3D-QSAR model was established on a training set of 34 compounds, which were validated by a test set of 9 compounds. For the best CoMFA model, the statistics are, r 2 =nbsp; 0.998, {$}{$}{{}r^{{}2{}}{_}{{}{backslash}rm cv{}} = 0.810{}}{$}{$
Cite this Research Publication : A. Pandey, Mungalpara, J., and Dr. Gopi Mohan C., “Comparative molecular field analysis and comparative molecular similarity indices analysis of hydroxyethylamine derivatives as selective human BACE-1 inhibitor”, Molecular Diversity, vol. 14, pp. 39–49, 2010.