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QSAR study of a series of cholesteryl ester transfer protein inhibitors
Mahesh T. Chhabria, Bhanubhai N. Suhagia, Appaji B. Mandhare and Pathik S. Brahmkshatriy
Jazyk angličtina Země Česko Médium elektronický zdroj
NLK
ProQuest Central
od 2005-01-01 do 2011
- MeSH
- genetické testování MeSH
- HDL-cholesterol metabolismus MeSH
- hypolipidemika MeSH
- klinická chemie MeSH
- kvantitativní vztahy mezi strukturou a aktivitou MeSH
- molekulární struktura MeSH
- racionální návrh léčiv MeSH
- techniky kombinatorické chemie MeSH
- transportní proteiny pro estery cholesterolu MeSH
Cholesteryl ester transfer protein (CETP), an enzyme which catalyses the transfer of cholesteryl ester from HDL to VLDL, is a promising target for discovery of novel antihyperlipidemic agents due to its pivotal role in HDL metabolism and reverse cholesterol transport. Quantitative structure activity relationship study of a series of CETP inhibitors was carried out using genetic function approximation to study various structural requirements for CETP inhibition. Various lipophilic, electronic, geometric and spatial descriptors were correlated with CETP inhibitory activity. Developed models were found predictive as indicated by their good r2pred values and satisfactory internal and external cross-validation results. Study reveals that lipophilicity (ClogP), with parabolic relationship, contributed significantly to the activity along with some electronic, geometric and quantum mechanical descriptors. The present study can be applied to future lead optimization of CETP inhibitors.
QSAR study of a series of cholesteryl ester transfer protein inhibitors [elektronický zdroj] /
Literatura
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- $a Cholesteryl ester transfer protein (CETP), an enzyme which catalyses the transfer of cholesteryl ester from HDL to VLDL, is a promising target for discovery of novel antihyperlipidemic agents due to its pivotal role in HDL metabolism and reverse cholesterol transport. Quantitative structure activity relationship study of a series of CETP inhibitors was carried out using genetic function approximation to study various structural requirements for CETP inhibition. Various lipophilic, electronic, geometric and spatial descriptors were correlated with CETP inhibitory activity. Developed models were found predictive as indicated by their good r2pred values and satisfactory internal and external cross-validation results. Study reveals that lipophilicity (ClogP), with parabolic relationship, contributed significantly to the activity along with some electronic, geometric and quantum mechanical descriptors. The present study can be applied to future lead optimization of CETP inhibitors.
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