Journal of Computational Intelligence in Bioinformatics
  • Year: 2008
  • Volume: 1
  • Issue: 2and3

A study of Molecular modeling, Dynamics and mechanics of cyp2b6 and nnk binding using Hex

  • Author:
  • M. Ramamoorthy1, Chinnaiah Swaminathan Vinobha2, Maruthamuthu Rajadurai3,, Ekambaram Rajasekaran4
  • Total Page Count: 6
  • Page Number: 109 to 114

1 P.G. Department of Bioinformatics, Thanthai Hans Roever College, Perambalur, Tamil Nadu, India.

2 P.G. & Research Department of Bioinformatics, PRIST University, Thanjavur, Tamil Nadu, India.

3 P.G. Department of Biotechnology and Bioinformatics, Bishop Heber College, Tiruchirappalli, Tamil Nadu, India.

4 Department of Biotechnology, Periyar Maniammai University, Vallam, Thanjavur, Tamil Nadu, India.

* Corresponding author.

Abstract

CytochromeP450 is a set of enzymes that converts xenobiotics (drugs and toxin that are not native to the body) into water-soluble, so that they are excreted. Nicotine and 4(methylnitrosamino)-1-(3-pyridyl)-1-butanol (NNAL) is a major metabolite of the tobacco-specfic lung carcinogen 4(methylnitrosamino)-1-(3-pyridyl)-1-butanol (NNK).Many 3D ligand-based and structure-based computational approaches have been used to predict, and thus help explain the metabolism catalysed by the enzymes of the Cytochromep450 superfamily (p450s). This study have been taken up to model the Cyp2B6 isoform and dock the same with NNK. This resealed the active site characteristics of the Cyp2B6.