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Title

Comparative modeling and molecular docking of orphan human CYP4V2 protein with fatty acid substrates: Insights into substrate specificity

 

Authors

Suresh Kumar

 

Affiliation

Department of Bioinformatics, School of Biotechnology and Health Sciences, Karunya University, Coimbatore -641114, Tamil Nadu, India.

 

Email

sureshbio@gmail.com; *Corresponding author

 

Article Type

Hypothesis

 

Date

Received December 05, 2011; Accepted December 06, 2011; Published December 10, 2011

 

Abstract

Cytochromes P450 (CYPs) are a super family of heme-containing enzymes well-known for their monooxgenase reaction. There are 57 CYP isoenzymes found in human which exhibit specific physiological functions. Thirteen members of this super family are classified as "orphan" CYP because of their unknown enzymatic functions. CYP4V2 is found to be a potential drug target for Bietti crystalline corneoretinal dystrophy (BCD). However, three-dimensional structure, the active site topology and substrate binding modes of CYP4V2 remain unclear. In this study, the three-dimensional model of CYP4V2 was constructed using the homology modeling method. Four possible fatty acid substrates namely, caprylic, lauric, myrisitc and palmitic acids were optimized and evaluated for drug likeness using Lipinskiís rule of five. Further, these substrates were docked into active sites of CYP4V2 and several key residues responsible for substrate binding were identified. These findings will be helpful for the structure-based drug design and detailed characterization of the biological roles of CYP4V2.

 

Keywords

Human Cytochrome, P450 4V2, CYP4V2, homology modeling, molecular docking, fatty acid substrates, ligand binding site, caprylic acid, lauric acid, myristic acid and palmitic acid.

 

Citation

Kumar. Bioinformation 7(7): 360-365 (2011)
 

Edited by

P Kangueane

 

ISSN

0973-2063

 

Publisher

Biomedical Informatics

 

License

This is an Open Access article which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. This is distributed under the terms of the Creative Commons Attribution License.