ISSN : 0975-9492


Open Access

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Title : In Silico Biomodelling and Docking Studies of Claudin 1: A Rational Approach of Drug Design for Enteropathogenic E.coli Infections
Authors : Arpitha B M, Narasimha Sharma, Sinosh Skariyachan
Keywords : EPEC, Claudin 1, Homology modeling, Validation, Cathepsin L, Molecular docking
Issue Date : October 2010
Abstract :
Claudins are family of proteins of tight junctions establishing the paracellular barrier that controls the flow of molecules in the intercellular space between the cells of an epithelium. Claudin 1 protein plays significant role in Enteropathogenic Escherichia coli infection which is an important agent of infectious diarrhea, especially in pediatric populations. The crystal structure of Claudin 1 is yet unknown to the scientific public, hence a 3D structure is very essential for structural studies, protein – ligand interaction and designing of novel agonists against the infection. In this study we modelled a 3D structure of Claudin 1 by X-ray crystal structure of Apct Transporter of Methanocaldococcus jannaschii (PDB ID: 3GI9, Chain C) used as the template. Our study found that Claudin 1 predominantly consists of a helix. The RMSD value of modelled protein was found to be 2.0 Ao and steriochemical validation shows 88. 9% residues are in allowed region of Ramachandran plot. Further validation was done by various empirical force fields. Overall quality factor of the model identified to be 66.83 and error values of individual residues are negligible. The modeled protein was submitted to Protein Model Database and can be downloaded with the ID: PM0076543. Molecular docking studies with selected ligands were carried out and concluded that Cathepsin L and Celecoxib were the best ligands of choice with Etotal– 162.3, -154.3 respectively. Our study concluded that these inhibitors could be used as potential drug candidates against Enteropathogenic E.coli Infections
Page(s) : 421-429
ISSN : 0975-9492
Source : Vol. 1, No.9