Abstract

INSILICO DOCKING STUDIES OF ELYTRARIA ACAULIS GAS CHROMATOGRAPHY-MASS SPECTROSCOPY DERIVED COMPOUND AGAINST BREAST CANCER TARGET PROTEINS

Suresh Babu Bastipati*, Mangamoori Lakshmi Narasu, Jayasimha Rayalu Daddam

ABSTRACT

In different types of cancer Breast cancer is the most prevalent disease leading to the death of women every year. About 14% of breast cancers overproduce the growth-promoting protein HER2. Mutation in BRCA1, BRCA2 genes leads to generate truncated protein which is responsible for heritable breast cancer. In the latest study MERIT40, a previously unknown protein, was revealed by purifying BRCA1-RAP80 complexes from human cells. Thus, the present study aimed to analyze the presence of bioactive compound in the Methanol extract of Elytraria Acaulis by GC-MS analysis and to validate the activity of the compounds against BRCA1, BRCA2, MERIT40 and HER2 targets through in silico docking method by GOLD Software. From the GC-MS results total 16 compounds Dibutyl phthalate has been chosen. After collecting 3D structure, structure validation studies was performed, and the generated model was reliable. Protein Active sites were identified using CASTp Server and these active residues are used to find better inhibitor. New drug derivative of Dibutyl pthalate was designed using Chemsketch software and it was docked to the selected proteins active residues. From the docking results the best inhibitors were identified and it can be used for further studies.

Keywords: Docking, breast cancer, GC-MS, Elytraria acaulis, Dibutyl phthalate, HER2 protein.