Earticle

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

Abstract
 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

키워드

저자

• Seema A. Kulkarni [ Department of Biotechnology, Karpaga Vinayaga college of Engineering and Technology, GST Road, Madhuranthagam Tk, Kanchipuram Dist 603308, India ]
• Thirumurthy Madhavan [ Department of Bioinformatics, School of Bioengineering, SRM University, SRM Nagar, Kattankulathur, Chennai 603203, India. ] Corresponding author

참고문헌

발행기관

간행물

표지보기 관심저널 등록

• 간행물명

  통합자연과학논문집(구 조선자연과학논문집) [Journal of Integrative Natural Science]

• 간기

  계간

• pISSN

  2005-1042

• 수록기간

  2008~2025

• 등재여부

  KCI 등재

• 십진분류

  KDC 405 DDC 505