Skip to main content

Molecular Docking of Bioactive Compounds Against BRCA and COX Proteins

  • Chapter
  • First Online:
Pharmacological Assays of Plant-Based Natural Products

Part of the book series: Progress in Drug Research ((PDR,volume 71))

Abstract

The focus of molecular docking is to computationally simulate the molecular recognition process. A binding interaction between a small molecule ligand and protein may result in activation or inhibition of the protein. The docking method using BRCA 1 or BRCA2 genes and COX proteins is carefully texted in this chapter to check docking of the best inhibitor molecule.

This is a preview of subscription content, log in via an institution to check access.

Access this chapter

Chapter
USD 29.95
Price excludes VAT (USA)
  • Available as PDF
  • Read on any device
  • Instant download
  • Own it forever
eBook
USD 84.99
Price excludes VAT (USA)
  • Available as EPUB and PDF
  • Read on any device
  • Instant download
  • Own it forever
Softcover Book
USD 109.99
Price excludes VAT (USA)
  • Compact, lightweight edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info
Hardcover Book
USD 109.99
Price excludes VAT (USA)
  • Durable hardcover edition
  • Dispatched in 3 to 5 business days
  • Free shipping worldwide - see info

Tax calculation will be finalised at checkout

Purchases are for personal use only

Institutional subscriptions

References

  • Brem, R., & Dill, K. A. (1999). The effect of multiple binding modes on empirical modeling of ligand docking to proteins. Protein Science, 8, 1134–1143.

    Article  CAS  PubMed  PubMed Central  Google Scholar 

  • Friesner, R. A., Murphy, R. B., Repasky, M. P., Frye, L. L., Greenwood, J. R., Halgren, T. A., et al. (2006). Extra precision glide: Docking and scoring incorporating a model of hydrophobic enclosure for protein-ligand complexes. Journal of Medicinal Chemistry, 49, 6177–6196.

    Article  CAS  PubMed  Google Scholar 

  • Halgren, T. A., Murphy, R. B., Friesner, R. A., Beard, H. S., Frye, L. L., Pollard, W. T., & Banks, J. L. (2004). Glide: A new approach for rapid, accurate docking and scoring, enrichment factors in database screening. Journal of Medicinal Chemistry, 47, 1750–1759.

    Article  CAS  PubMed  Google Scholar 

  • LigPrep. (2013). Schrodinger Release 2013-1: LigPrep, version 2.6, Schrodinger, LLC, New York.

    Google Scholar 

  • Maestro. (2013). Schrodinger Release 2013-1: Maestro, version 9.4, Schrodinger, LLC, New York.

    Google Scholar 

  • Murray, C. W., Baxter, C. A., & Frenkel, A. D. (1999). The sensitivity of the results of molecular docking to induced fit effects: Application to thrombin, thermolysin and neuraminidase. Journal of Computer-Aided Molecular Design, 13, 547–562.

    Article  CAS  PubMed  Google Scholar 

  • Plackal George, B., Parimelazhagan, T., Sulaiman, C., Piramanayagam, S., Ramaswamy, S. K. (2014). Bioassay directed isolation and biological evaluation of compounds isolated from Rubus fairholmianus Gard. Biomed Research International, 2014.

    Google Scholar 

  • Roy, R., Chun, J., & Powell, S. N. (2012). BRCA1 and BRCA2: Different roles in a common pathway of genome protection. Nature Reviews Cancer, 12, 68–78.

    Article  CAS  Google Scholar 

  • Sastry, G. M., Adzhigirey, M., Day, T., Annabhimoju, R., & Sherman, W. (2013). Protein and ligand preparation: parameters, protocols, and influence on virtual screening enrichments. Journal of Computer-Aided Molecular Design, 27, 221–234.

    Article  PubMed  Google Scholar 

Download references

Author information

Authors and Affiliations

Authors

Corresponding author

Correspondence to Parimelazhagan Thangaraj .

Rights and permissions

Reprints and permissions

Copyright information

© 2016 Springer International Publishing Switzerland

About this chapter

Cite this chapter

Thangaraj, P. (2016). Molecular Docking of Bioactive Compounds Against BRCA and COX Proteins. In: Pharmacological Assays of Plant-Based Natural Products. Progress in Drug Research, vol 71. Springer, Cham. https://doi.org/10.1007/978-3-319-26811-8_32

Download citation

Publish with us

Policies and ethics