3D-QSAR studies with the aid of molecular docking for a series of non-steroidal FXR agonists.
The farnesoid x receptor (FXR) has become a potential drug target for treating cholesterol-related and bile acid-related diseases recently. In this paper, 3-dimensional quantitative structure-activity (structure-affinity and structure-efficacy) relationships are investigated for a series of non-steroidal agonists (fexaramine series) by using the comparative molecular field analysis (CoMFA), where molecular docking method (FlexX) is employed to construct molecular superimposition maps. A proposal to design some new agonists is discussed lastly.
Zhang
Tao
T
Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, 354 Fenglin Road, Shanghai 200032, PR China.
Zhou
Jun-Hong
JH
Shi
Liang-Wei
LW
Zhu
Rui-Xin
RX
Chen
Min-Bo
MB
D001555:Benzene Derivatives / Q000737:chemistry* / Q000494:pharmacology; D001647:Bile Acids and Salts / Q000737:chemistry / Q000494:pharmacology; D003198:Computer Simulation; D004268:DNA-Binding Proteins / Q000819:agonists*; D015195:Drug Design; D006801:Humans; D008958:Models, Molecular; D015394:Molecular Structure; D011485:Protein Binding; D021281:Quantitative Structure-Activity Relationship; D018160:Receptors, Cytoplasmic and Nuclear / Q000819:agonists*; D014157:Transcription Factors / Q000819:agonists*; D000099150:Receptor, Farnesoid X-Activated
D001555:Benzene Derivatives; D001647:Bile Acids and Salts; D004268:DNA-Binding Proteins; D018160:Receptors, Cytoplasmic and Nuclear; D014157:Transcription Factors; D000099150:Receptor, Farnesoid X-Activated; C474615:fexaramine