Quantitative Structure−Activity Relationship of Flavonoid Analogues. 3. Inhibition of p56lck Protein Tyrosine Kinase
| Autor: | Tomaz Solmajer, Milan Randić, Marko Oblak |
|---|---|
| Rok vydání: | 2000 |
| Předmět: |
Quantitative structure–activity relationship
Static Electricity Flavonoid Structure-Activity Relationship Molecular descriptor Linear regression Humans Enzyme Inhibitors Flavonoids chemistry.chemical_classification biology Active site General Chemistry Computer Science Applications Enzyme Computational Theory and Mathematics chemistry Biochemistry Lymphocyte Specific Protein Tyrosine Kinase p56(lck) biology.protein Quantum Theory Regression Analysis Orthogonalization Tyrosine kinase Software Information Systems |
| Zdroj: | Journal of Chemical Information and Computer Sciences. 40:994-1001 |
| ISSN: | 1520-5142 0095-2338 |
| DOI: | 10.1021/ci000001a |
| Popis: | Quantitative structure-activity relationship (QSAR) studies on 104 flavonoid derivatives as p56lck protein tyrosine kinase (PTK) inhibitors were performed, using a large number of molecular descriptors calculated by CODESSA software. Multiple linear regression and orthogonalization of descriptors were applied to generate models for the prediction of biological activities for binding flavonoids to PTK. The obtained results demonstrate in detail the importance of electrostatic and quantum chemical descriptors for the interaction of flavonoids with the specific p56lck enzymatic active site environment. In particular, the maximal total interaction for a C-O bond is the most important factor in regression. Use of orthogonalization in regression models provides a valuable improvement for the interpretative and predictive capacity of structure-activity relationships found. |
| Databáze: | OpenAIRE |
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