Title

Structure based drug designing of a novel anti-flaviviral inhibitor for nonstructural 3 Protein 

Authors

Singh Jitendra¹* & Randhawa Vinay²

Affiliation

¹Department of Bioinformatics, Sri Ramachandra University, Porur, Chennai- 600 116, India; ²ADI Biosolution, Mohali, Punjab-160059, India 

Email

jitendram28@gmail.com; *Corresponding author

Phone

+91-8054235713

Article Type

Hypothesis

Date

Received February 05, 2011; Accepted February 28, 2011; Published March 26, 2011

Literature shows that Flaviviruses cause a variety of diseases, including fevers, encephalitis, and hemorrhagic fevers. NS3 is a multifunctional protein with an N-terminal protease domain (NS3pro) that is responsible for proteolytic processing of the viral polyprotein, and a C-terminal region that contains an RNA triphosphatase, RNA helicase and RNA-stimulated NTPase domain that are essential for RNA replication. Therefore, NS3 protein is the preferential choice for inhibition to stop the proteolytic processing. Hence, the 3D structure of NS3 protein was modeled using homology modeling by MODELLER 9v7. Evaluation of the constructed NS3 protein models were done by PROCHECK, VERYFY3D and through ProSA calculations. Ligands for the catalytic triad were designed using LIGBUILDER. The NS3 proteins catalytic triad was explored to find out the critical interactions pattern for inhibitor binding using molecular docking methodology using AUTODOCK Vina. It should be noted that these predicted data should be validated using suitable assays for further consideration. 

Keywords

NS3 protein, homology modeling, virtual screening, docking, ligand.

Citation

Jitendra & Vinay. Bioinformation 6(2): 57-60 (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.