원문정보
초록
영어
c-Jun N-terminal kinase-3 (JNK3) is a member of the mitogen-activated protein kinase family (MAPK), and plays an important role in neurological disorders. Therefore, identification of selective JNK3 inhibitor may contribute towards neuroprotection therapies. In this work, we performed hologram quantitative structure-activity relationship (HQSAR) on a series of thiophene trisubstituted derivatives. The best predictions were obtained for HQSAR model with q2 = 0.628 and r2 = 0.986. Statistical parameters from the generated QSAR models indicated the data is well fitted and have high predictive ability. HQSAR result showed that atom, bond and chirality descriptors play an important role in JNK3 activity and also shows that electronegative groups is highly favourble to enhance the biological activity. Our results could be useful to design novel and selective JNK3 inhibitors.
목차
1. Introduction
2. Experimental Section
2.1. Data Set
2.2. HQSAR Model Calculation
2.3. HQSAR Validation
3. Results and Discussion
3.1. HQSAR Statistical Analysis
3.2. Validation of HQSAR Model
3.3. HQSAR Contribution Map Analysis
4. Conclusion
References