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利用三維活性結構相關性預測與分析基質金屬蛋白酶-1抑制劑之活性
Thesis

利用三維活性結構相關性預測與分析基質金屬蛋白酶-1抑制劑之活性

王焰增
Masters, 國立清華大學, 生物科技研究所
2001

Abstract

比較活性相關性 CoMFA
The human matrix metalloproteinases (MMPs) are the products of a growing gene family of at least 20 members of structurally related Zn - and Ca -containing neutral endopeptidases。These enzymes play important roles in extracellular matrix turnover during homeostatic physiological processes such as embryonic development, morphogenesis, tissue resorption and remodelling,nerve growth, reproduction, hair follicle development,platelet aggregation, macrophage and neutrophil function,cell migration,and angiogenesis. Nevertheless,the important role of MMPs in many pathological processes such as rheumatoid arthritis,osteoarthritis,cancer invasion,cancer metastasis,ulcerations, periodontal diseases,fibrotic diseases,atherosclerosis,epidermolysis bullosa,and aortic aneurysm is also well known。 Using the sortware named “SpartanTM” to build Matrix metalloproteinases-1 inhibitors。 Using the descriptors,CoMFA (Comparative Molecular Field Analysis)and CoMSIA(Comparative Molecular Shape Indices Analysis),to research the QSAR (Structure-Activity Relationship) of MMP1’s inhibitors。The CoMFA model give q2=0.533 when using the atom “I” as probe。The CoMSIA models had q2=0.514,0.503 and include steric,electronic fields。

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