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Screening and pharmacophore studies of indian plant anticancer compounds database against H-RAS P21 protein inhibitors using molecular docking

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Author(s): Annamalai Arunachalam 1* and Ponmari Guruvaiah2

Journal: Journal of Pharmacy Research
ISSN 0974-6943

Volume: 4;
Issue: 10;
Start page: 3290;
Date: 2011;
Original page

Keywords: Virtual Screening | Indian Plant Anticancer Compounds Database | Signal Transduction | Schrodinger

ABSTRACT
Many intracellular proteins are post-translationally modified by the attachment of lipid through the process called farnesylation, which plays an important rolein the signal transduction pathway that leads to constant activation of the protein, ultimately resulting in uncontrolled cell proliferation. The high prevalenceof mutated ras genes are found in 30% of all human cancer. RAS has been recognized as an important target for anti cancer therapeutics. In this work, weperformed virtual screening against RAS with entire 125 compounds from Indian Plant Anticancer Database using Schrodinger Inc (version 9.1) software. Allcompounds were docked within active site residues in crystal structure of RAS. These complexes were ranked according to their docking score. Finally we gotthree potent compounds with the best Schrodinger glide docking Score (Gallic acid:-9.85 Kcal/mol, Caffeic acid: -7.85 Kcal/mol and Protocatechuic acid: -7.64Kcal/mol) .These three compounds belong to poly phenols were analyzed through Schrodinger for their interaction studies. Thus from the complex scoring andbinding ability it is concluded that these phenolic compounds could be promising inhibitors for RAS. A 2-D pharmacophore was generated for these threecompounds using Phase module of Schrodinger to confirm the shared feature pharmacophore that shows two common features (one negative group and onearomatic ring) help compounds to interact with this protein.
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