Next Article in Journal
Coactivator Recruitment of AhR/ARNT1
Previous Article in Journal
Does Prop-2-ynylideneamine, HC≡CCH=NH, Exist in Space? A Theoretical and Computational Investigation
Article Menu

Export Article

Open AccessArticle
Int. J. Mol. Sci. 2014, 15(6), 11082-11099; doi:10.3390/ijms150611082

The Structure and Dynamics of BmR1 Protein from Brugia malayi: In Silico Approaches

Institute for Research in Molecular Medicine, Universiti Sains Malaysia, Minden, Penang 11800, Malaysia
*
Author to whom correspondence should be addressed.
Received: 28 January 2014 / Revised: 25 March 2014 / Accepted: 4 June 2014 / Published: 19 June 2014
(This article belongs to the Section Physical Chemistry, Theoretical and Computational Chemistry)
View Full-Text   |   Download PDF [1772 KB, 23 June 2014; original version 19 June 2014]   |  

Abstract

Brugia malayi is a filarial nematode, which causes lymphatic filariasis in humans. In 1995, the disease has been identified by the World Health Organization (WHO) as one of the second leading causes of permanent and long-term disability and thus it is targeted for elimination by year 2020. Therefore, accurate filariasis diagnosis is important for management and elimination programs. A recombinant antigen (BmR1) from the Bm17DIII gene product was used for antibody-based filariasis diagnosis in “Brugia Rapid”. However, the structure and dynamics of BmR1 protein is yet to be elucidated. Here we study the three dimensional structure and dynamics of BmR1 protein using comparative modeling, threading and ab initio protein structure prediction. The best predicted structure obtained via an ab initio method (Rosetta) was further refined and minimized. A total of 5 ns molecular dynamics simulation were performed to investigate the packing of the protein. Here we also identified three epitopes as potential antibody binding sites from the molecular dynamics average structure. The structure and epitopes obtained from this study can be used to design a binder specific against BmR1, thus aiding future development of antigen-based filariasis diagnostics to complement the current diagnostics. View Full-Text
Keywords: Brugia malayi; BmR1 protein; protein structure prediction; epitope prediction; molecular dynamics simulation Brugia malayi; BmR1 protein; protein structure prediction; epitope prediction; molecular dynamics simulation
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

Supplementary material

Scifeed alert for new publications

Never miss any articles matching your research from any publisher
  • Get alerts for new papers matching your research
  • Find out the new papers from selected authors
  • Updated daily for 49'000+ journals and 6000+ publishers
  • Define your Scifeed now

SciFeed Share & Cite This Article

MDPI and ACS Style

Khor, B.Y.; Tye, G.J.; Lim, T.S.; Noordin, R.; Choong, Y.S. The Structure and Dynamics of BmR1 Protein from Brugia malayi: In Silico Approaches. Int. J. Mol. Sci. 2014, 15, 11082-11099.

Show more citation formats Show less citations formats

Related Articles

Article Metrics

Article Access Statistics

1

Comments

[Return to top]
Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top