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This article is part of the supplement: Eleventh International Conference on Bioinformatics (InCoB2012): Computational Biology

Open Access Proceedings

Blocking Protein kinase C signaling pathway: mechanistic insights into the anti-leishmanial activity of prospective herbal drugs from Withania somnifera

Abhinav Grover1, Shashank Prakash Katiyar1, Jeyaraman Jeyakanthan2, Vikash Kumar Dubey3 and Durai Sundar1*

Author Affiliations

1 Department of Biochemical Engineering and Biotechnology, Indian Institute of Technology (IIT) Delhi, Hauz Khas, New Delhi 110016, India

2 Department of Bioinformatics, Alagappa University, Karaikudi, Tamil Nadu 630003, India

3 Department of Biotechnology, Indian Institute of Technology Guwahati, Guwahati 781039, India

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BMC Genomics 2012, 13(Suppl 7):S20  doi:10.1186/1471-2164-13-S7-S20

Published: 13 December 2012

Additional files

Additional File 1:

Active site of LPKCL identified by superimposed ligand and SiteMap analysis. Superimposed ligand (DKI 1338) over LPKCL from protein 2W4O is shown in CPK molecular representation. Mesh like structure is the top predicted site by SiteMap software. It is clear from the picture that superimposed ligand lies perfectly within the predicted binding pocket. Same binding pocket was used for the grid generation. (*.jpg).

Format: JPG Size: 184KB Download file

Open Data

Additional File 2:

RMSF graph generated only for last 8ns MD simulation. (*.jpg).

Format: JPG Size: 122KB Download file

Open Data

Additional File 3:

WithaferinA is bound at the binding pocket of LPKCL. A) Withaferin-A surrounded by active site residues within its correct binding site. B) A ligand-receptor interaction diagram is shown to look at interacting residues within the radius of 4 Å. (*.jpg).

Format: JPG Size: 225KB Download file

Open Data

Additional File 4:

A view of bound Withanone at the binding pocket of LPKCL. A) Withanone surrounded by active site residues within its correct binding site. B) A 2D ligand-receptor diagram is shown to look at interacting residues within the radius of 4 Å. (*.jpg).

Format: JPG Size: 201KB Download file

Open Data