“In-silico Computational Docking Approach for the Prediction Against Cancerous Proteins” from Curry leaves Biomolecules(Murraya koenigii)”

Due to advancement in the bioinformatics, there is a rapid increase in the computational method to predict the interaction between the interface of two biological origin molecules. Bioinformatics reduces the tedious task to perform the repeated analysing of various molecules interaction and gives the best interface interaction as an output. Prediction and experiment are the ways that undergo simultaneously and provides best route. It gives the promising result with a good precision value. The virtual screening method has been broadly acceptable as it omits the undesirable molecules from the compound repositories and gives a platform with a low cost and time-consuming process. In our present study we have carry out the computational approach to predict and find out the anticancerous protein from curry leaves. We have selected the target from PDB and the ligand from the PubChem data base. For the preparation of target, we have removed the water molecules and added the polar hydrogen group. And for the preparation of ligand, we have detected the torsion root where docking can be processed. All the files of target and ligand were saved in pdbqt format. We have taken three breast cancerous protein into consideration for the molecular docking against the three anticancerous drugs obtained from PubMed are Oestradiol (PDB ID- 3HB5), HER2 (PDB ID- 1N8Z) and NUDT-5(PDB ID-5NQR). Oestradiol is a well characterized sex hormone that stimulates breast cancer in female. HER2 protein, when inappropriately activated leads to proliferation and differentiation of breast cancer cells. NUDT 5 has the importance in the gene regulation and the proliferation of breast cancer cells. After the molecular docking via Auto dock Vina Mahanine and Pyrayafoline D showed least interaction energy with the breast cancerous protein. The cancerous protein taken into consideration is also responsible for the other types of cancer but we are mainly focused on the breast cancer. Our present study concludes that the Murraya koenigii may serve as a potential source of bioactive compounds in the prevention of cancer. The potential for developing an anticancerous drugs from higher eukaryotic plants appears rewarding for the mankind as it leads to the development of new drugs that will be helpful for the cancer patient in present date.