Title

Authors

Affiliation

¹Department of Biotechnology, PES Institute of Technology, BSK III Stg, Bangalore - 560085, India; ²Department of Chemistry, SSMRV College, Jayanagar, Bangalore - 560041, India; ³Department of Biotechnology and Bioinformatics, Kuvempu University, Shankarghatta - 577451, India; ⁴Department of Chemistry, Bangalore University, Central College Campus, Bangalore-560001, India;⁵Department of Chemistry, University of Mysore, Manasagangothri, Mysore 570006, India

Email

girija.shivakumar@rediffmail.com; *Corresponding author

Article Type

Hypothesis

Date

Received September 28, 2011; Accepted October 2, 2011; Published October 31, 2011

The structure of alpha-Cyano-3-phenoxybenzyl-2-(4-chlorophenyl)-3-methylbutyrate (Fenvalarate) has been established by X-ray crystallography to understand the structure-activity relationship, which is of paramount importance in the toxicological studies of the compound. Fenvalarate is stabilized by intermolecular C-H...O, C-H...Cl, C-H...? and C-H...N interactions which are responsible for the stability of the compound and its interaction with the Actin. The crystallographic coordinates of the compound was extrapolated to docking studies to elucidate the action of fenvalarate against neural cytoskeletal protein of insect and mammalian ß-actin. A strong affinity was observed in binding of fenvalarate with insect ß-actin (-7.71kcal/mol, Ki = 2.23µM) indicating it as a potent insecticide and moderate toxicity towards mammalian ß-actin (-7.07kcal/mol, Ki=6.54µM).

Keywords

Synthetic pyrethroids, intermolecular interactions, ß-actin, docking

Citation

Karunakar et al. Bioinformation 7(5): 234-238 (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.