In silico-Based Virtual Drug Screening and Molecular Docking Analysis of Phyto Chemical Derived Compounds and FDA Approved Drugs against BRCA1 Receptor
Rahul Ravichandran · Journal of Cancer Prevention & Current Research · 2017
Background: Molecular docking is used to identify natural photochemical and commercial drugs that are equivalent to treat BRCA1-based breast cancers.BRCA1 type breast cancers have high mortality and recurrence rate.BRCA1 gene which is also known as Breast Cancer Susceptibility gene 1, BRCA1 gene has high probability of mutation or duplication which further leads to breast cancer. Materials and Methods:There are numerous photochemical and chemical drugs that are administered against breast cancer.These compounds are taken from the literature survey and they are meant to drug screening process against BRCA1 receptor (PDBID-4Y2G) using iGEMDOCKv2.1 and further the binding site of the Receptor is determined and the top 5 molecules that were attained from both phytochemicals and commercial drugs are proceeded to Active Site docking using Autodock vina software.Results: Based on their Drug Screening scores and Binding affinity scores, one best phytochemical Epi Gallo Catechin Gallate-EGCG (Green tea extract), and one commercial drug, Doxorubicin Hydrochloride with best energies from docking are obtained.