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VOL. 6, ISSUE 3 (2021)
in-silico molecular docking of RET proto oncogene by optimized inhibitor
Authors
Sushma kumari, Manoj kumar, Kanika maan, V Saraswati
Abstract
Molecular docking screens large databases of small molecules by orienting and scoring them in the binding site of a protein. Top-ranked molecules may be tested for binding affinity in vitro, and may become lead compounds, the starting point for drug development and optimization. Here, I have focused on the RET proto-oncogene. The RET gene provides instructions for producing a protein that is involved in signaling within cells. This protein appears to be essential for the normal development of several kinds of nerve cells. The RET proto-oncogene encodes a receptor tyrosine kinase for members of the glial cell line-derived neurotrophic factor family of extracellular signalling molecules. Inappropriate activation of the RET receptor tyrosine kinase causes development of papillary and medullary thyroid cancer. I made inhibitor library for finding optimized inhibitor. Initially I focused on the RET and worked on computational docking to fit the model ligand Pyrazolopyrimidine (PP2) to the 2X2M protein. Here computational methodology useful in drug design based on model ligand 4-amino-5-(4-chloro-phenyl)-7-(t-butyl) pyrazolo [3, 4-d] pyrimidine) (PP2). I have collected 40 ligand libraries for finding minimum energy score through virtual screening. Through molecular docking, I blocked the active site of the targeted protein. However the results achieved demonstrate that high power computer clustering software services technology (HPCCSN), networking technology and Linux platform can be useful in applied drug design. Pyrazolopirimidines containing drugs are used to prevent activation of RET Proto-oncogene. The Pyrazolopirimidines are a class of sedative and anxiolytic drugs related to benzodiazepines. Most of the drugs from this class marketed to date are intended to induce sleep, and are prescribed for people suffering insomnia.
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Pages:01-04
How to cite this article:
Sushma kumari, Manoj kumar, Kanika maan, V Saraswati "in-silico molecular docking of RET proto oncogene by optimized inhibitor ". International Journal of Biology Research, Vol 6, Issue 3, 2021, Pages 01-04
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