Validated quantitative structure-activity relationship analysis of a series of 2-aminothiazole based p56(Lck) inhibitors.
In this study, the quantitative structure-activity relationship (QSAR) of a series of 2-aminothiazole based Lck inhibitors was investigated. The key structural features responsible for the inhibition activities were discussed in detail. A population of 100 rigorously validated linear QSAR models were established based on the descriptors calculated in DRAGON program and selected by genetic algorithm (GA). A total of 36 descriptors were involved in all the QSAR models. Then the common descriptors appeared in all the models were extracted to build the final QSAR model. As a result, the final 8-parameter QSAR model was established. After analysis of the eight descriptors, some advice was proposed to help the design of possible novel inhibitors with higher bioactivity.
Li
Jiazhong
J
Department of Chemistry, Lanzhou University, Lanzhou 730000, China.
Du
Juan
J
Xi
Lili
L
Liu
Huanxiang
H
Yao
Xiaojun
X
Liu
Mancang
M
D000465:Algorithms; D001185:Artificial Intelligence; D004791:Enzyme Inhibitors / Q000737:chemistry* / Q000494:pharmacology*; D005823:Genetics; D016014:Linear Models; D019860:Lymphocyte Specific Protein Tyrosine Kinase p56(lck) / Q000037:antagonists & inhibitors*; D021281:Quantitative Structure-Activity Relationship; D015203:Reproducibility of Results; D013844:Thiazoles / Q000737:chemistry* / Q000494:pharmacology*
D004791:Enzyme Inhibitors; D013844:Thiazoles; C004483:2-aminothiazole; D019860:Lymphocyte Specific Protein Tyrosine Kinase p56(lck)