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Original Research

IJLSAS. 2019; 1(1): 33-49


Molecular modeling of WW domain containing E3 ubiquitin ligase2 (WWP2): a potential target for the discovery of novel drugs in the treatment of cancer.

Budhayash Gautam, Rashmi Singh, Satendra Singh.

Abstract
Cancer is the uncontrolled growth of abnormal cells in the body. Cancerous cells are also called malignant cells, when it spread to other locations in the body via lymph or blood. The culprit gene found was WWP2, a WW domain containing E3 ubiquitin protein ligase2. It was proved to be a potential oncogene which attacks and breaks down a natural inhibitor (found to be PTEN) in the body which normally prevents cancer cells from spreading. So, it was evident that if this gene is blocked by right drugs, it can help checking the metastasis which occurs in the critical late stages of cancers. However, 3D structure of this protein is not yet available. Therefore, an attempt has been made to predict the structure of the protein. A three dimensional model was constructed using the comparative modeling approach and ab-initio methods to get its structural information. The model was validated using PROCHECK for its stereochemical quality. The stability of the protein was checked by performing the Molecular Dynamics simulation using GROMACS 4.0.6 software package and finally the virtual screening and docking was performed by using the ligands from ZINC database, to get the information about the possible inhibitors for the protein, so that it could be blocked by these inhibitors and its further activity could be checked.

Key words: WWP2, Homology modeling, Ab-initio modeling, Molecular dynamics, Active site prediction, Virtual screening &Docking studies



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