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Acta Biomedica Scientia

Volume 1, Issue 2, 2013
Mcmed International
Acta Biomedica Scientia
Issn
2348 - 215X (Print), 2348 - 2168 (Online)
Frequency
bi-annual
Email
editorabs@mcmed.us
Journal Home page
http://mcmed.us/journal/abs
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Abstract
Title
STRUCTURE PREDICTION AND INSILICO DESIGNING OF DRUGS FOR THE INHIBITION OF EPH A10 TYROSINE KINASE RECEPTOR PROTEIN
Author
Manish Devgan*
Email
Faculty of Pharmacy, R.P. Educational Trust Group
keyword
Breast cancer, Tyrosine kinase, Eph receptor, Docking, Homology modelling.
Abstract
Eph/Ephrin genes are profusely expressed in all adult organs. Various studies have indicated that Eph receptors are often over-expressed in malignant cancer. In this work, a theoretical model of Eph A10 receptor protein was generated using the concepts of homology modeling and loop modeling. The resulting model was validated with Ramachandran plot analysis. The ligands generated with the help of Drug bank and Zinc data base were docked against Eph A10 receptor protein using AutoDock Vina in PyRx 0.8. The structure of compound DB07255[N4-(5-chloro-1,3-benzodioxol-4-yl)-N2-(3-morpholin-4-ylphenyl)pyrimidine-2,4 diamine] with least binding energy (-8.3 Kcal/mol) was varied by using ACD/ChemSketch 8.0 and the docking was done for the resulting 20 new ligands. The study revealed that the ligand 4, N2-[3-(1,3-benzodioxol-4-yl)phenyl]-N4- (5-chloro-1,3-benzo dioxol-4-yl)pyrimidine-2,4-diamine has the maximum probability to bind with Eph A10 receptor protein which might arrest the over-expression of Eph A10 receptor protein, making the management of breast cancer more efficient.
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