Author(s): Castilho, Marcelo Santos ; Guido, Rafael V. C. ; Andricopulo, Adriano D. ; Castilho, Marcelo Santos ; Guido, Rafael V. C. ; Andricopulo, Adriano D.
Date: 2014
Origin: Oasisbr
Subject(s): QSAR; Coronary heart disease; Trifluoro-3-amino-2-propanol derivatives; CETP; Inhibitors; Coronariopatias
Texto completo: acesso restrito. p. 6242-6252
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Coronary heart disease (CHD) is one of the major causes of human death. The most successful therapeutic approach available is based on the reduction of low density-lipoprotein cholesterol (LDL-C). However, it is believed that the next paradigm in CHD treatment will rely on increased HDL-C levels. One of the most promising strategies for this goal is the inhibition of cholesteryl ester transfer protein (CETP). In the present work, robust classical 2D QSAR (r2 = 0.76, q2 = 0.72) and hologram QSAR (r2 = 0.88, q2 = 0.70) models were developed for a series of 85 CETP inhibitors (N-N-disubstituted trifluoro-3-amino-2-propanol derivatives). These models are complementary in nature and highlight important structural features for the design of novel CETP inhibitors with improved potency.
