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. Caspase-3 has been proven to be an effective target for reducing the amount of cellular and tissue damage because the activation of caspases-3 stimulates a signalling pathway that ultimately leads to the death of the cell. In this study, Hologram based Quantitative Structure Activity Relationship (HQSAR) models was generated on a series of Caspase-3 inhibitors named 3, 4-dihydropyrimidoindolones derivatives. The best HQSAR model was obtained using atoms, bonds, and hydrogen atoms (A/B/H) as fragment distinction parameter using hologram length 61 and 3 components with fragment size of minimum 5 and maximum 8. Significant cross-validated correlation coefficient (q2= 0.684) and non cross-validated correlation coefficients (r2= 0.754) were obtained. The model was then used to evaluate the eight external test compounds and its r2 pred was found to be 0.559. Contribution map show that presence of pyrrolidine sulfonamide ring and its bulkier substituent’s makes big contributions for improving the biological activities of the compounds.

목차

Abstract
 1. Introduction
 2. Materials and Methods
  2.1. Data Set
  2.2. HQSAR
  2.3. Predictive Correlation Coefficient (r2pred)
 3. Results and Discussion
  3.1. HQSAR Analysis
  3.2. HQSAR Contribution Map Analysis
 4. Conclusion
 References

키워드

저자

• Sathya. B [ Department of Genetic Engineering, School of Bioengineering, SRM Institute of Science and Technology, 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