Earticle

초록

영어

Caspases, a family of cysteinyl aspartate–specific proteases plays a central role in the regulation and the execution of apoptotic cell death. Activation of caspases-3 stimulates a signaling pathway that ultimately leads to the death of the cell. Hence, caspase-3 has been proven to be an effective target for reducing the amount of cellular and tissue damage. In this work, comparative molecular similarity indices analysis (CoMSIA) was performed on a series of 3,4- dihydropyrimidoindolones derivatives which are inhibitors of caspase-3. The best predictions were obtained for CoMSIA model (q 2 = 0.586, r 2 = 0.955). The predictive ability of test set (r 2 pred) was 0.723. Statistical parameters from the generated QSAR models indicated the data is well fitted and have high predictive ability. Our theoretical results could be useful to design novel and more potent caspase-3 derivatives.

목차

Abstract
 1. Introduction
 2. Computational Details
  2.1. Dataset
  2.2. Molecular Modeling
  2.3. Alignment Method
  2.4. CoMSIA Model Generation
  2.5. Partial Least Squares (PLS) Analysis
 3. Results and Discussion
  3.1. CoMSIA Model Analysis
 4. Conclusion
 References

키워드

저자

• Sathya Babu [ Department of Bioinformatics, School of Bioengineering, SRM University, SRM Nagar, Kattankulathur, Chennai 603203, 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