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Title: | VIRTUAL SCREENING FOR JNK INHIBITORS AND PREDICTION OF PXR ACTIVITY USING COMPUTATIONAL MODELS | Authors: | WOO SZE KWANG | Keywords: | Virtual screening, Molecular modeling, c-jun N-terminal kinase, Pregnane X receptor, Mitogen-activated protein kinase enzymes, Nuclear receptors | Issue Date: | 7-Jan-2015 | Citation: | WOO SZE KWANG (2015-01-07). VIRTUAL SCREENING FOR JNK INHIBITORS AND PREDICTION OF PXR ACTIVITY USING COMPUTATIONAL MODELS. ScholarBank@NUS Repository. | Abstract: | Mitogen-activated protein kinase enzymes catalyze the phosphorylation of a large variety of proteins due to external stimuli and stress factors and are linked to a wide variety of human diseases. Designing inhibitors on these enzymes are postulated to be useful for the treatment of a wide range of human diseases. Pregnane X receptors metabolize a large variety of xenobiotics and chemical compounds. Designing molecular models for these nuclear receptors are postulated to be useful for understanding its expected activation profile and to understand the binding orientation and metabolic profile for various drug compounds. A virtual screening study will be carried out to screen the ZINC chemical library on the c-Jun N-terminal kinase (JNK) enzyme and to correlate docking and molecular modeling results with biological activity in human and zebrafish pregnane X receptors (PXR). | URI: | http://scholarbank.nus.edu.sg/handle/10635/129129 |
Appears in Collections: | Ph.D Theses (Open) |
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