title: 2D Quantitative structure-activity relationship studies on a series of cholesteryl ester transfer protein inhibitors.
abstract: 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 (r(2)=0.76, q(2)=0.72) and hologram QSAR (r(2)=0.88, q(2)=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.
authors.affiliation: Laboratório de Bioinformática e Modelagem Molecular, Faculdade de Farmácia, Universidade Federal da Bahia, Campus Universitário de Ondina, 40170-290 Salvador, BA, Brazil. castilho@ufba.br
authors.forename: Marcelo S
authors.initials: MS
authors.lastname: Castilho
authors.forename: Rafael V C
authors.initials: RV
authors.lastname: Guido
authors.forename: Adriano D
authors.initials: AD
authors.lastname: Andricopulo
mesh_terms: D000433:1-Propanol / Q000737:chemistry / Q000494:pharmacology*; D053480:Cholesterol Ester Transfer Proteins / Q000037:antagonists & inhibitors* / Q000378:metabolism; D002788:Cholesterol Esters / Q000378:metabolism*; D008075:Lipoproteins, HDL / Q000378:metabolism; D008077:Lipoproteins, LDL / Q000378:metabolism; D008958:Models, Molecular; D015394:Molecular Structure; D021281:Quantitative Structure-Activity Relationship; D013237:Stereoisomerism; D013329:Structure-Activity Relationship
chemical_list: D053480:Cholesterol Ester Transfer Proteins; D002788:Cholesterol Esters; D008075:Lipoproteins, HDL; D008077:Lipoproteins, LDL; D000433:1-Propanol