In Silico Molecular Docking Analysis of Anticancerous Potentials Phytocompounds from Cymbopogan Citratus (DC) Stapf against BRCA1 Receptor

In recent years, the demands on drug discovery process have been increased dramatically, partly because of the necessity to recognize novel target that are both pertinent to disease and chemically tractable. The emergence of bioinformatics gives room to investigate diseases at the molecular level using computational techniques.The present work was to perform a molecular docking analysis of potential phytocompounds derived from Cymbopogan citratus (DC) Stapf into BRCA1 receptor active site to determine the probable binding model against breast cancer. Based on GC-MS data on phytocompounds of Cymbopogan citratus (DC) Stapf, 10 compounds were selected as ligands and subjected to molecular docking studies for the inhibition of BRCA1 receptor in the present investigation. The 3D structure of these ligands and BRCA1 receptor were retrieved from online tools Pubchem and PDB respectively. The structure of ligand molecules were drawn using Chemsketch software. Out of 10 bioactive compounds, 4 compounds satisfied the Lipinski’s properties. The docking studies were done for these 4 compounds using commercial tool Accelyrs Discovery Studio 2.1. Among 4 compounds, linalool showed the highest dock score i.e. 34.067 with low bond length (0.42). The results implied that linalool will act against breast cancer by blocking BRCA1 receptor and it can be developed into a potent drug for breast cancer in future. Geetha T. S and Geetha N*