Vol. 8, Issue 7 (2019)

Author(s):
Tenzin Kungyal, Adel Zaid Mutahar and Bharathi P Salimath

Abstract:
Cancer is a leading cause of death all over the world. Though there are several effective medications available for the treatment, the search for the development of target-specific drugs with reduced side effect and cost-effective cancer medication is still ongoing. Moreover, the strategy to design synthetic compound and prediction of potential drugs is a state-of-the-art technology which is comparatively cheaper and less time consuming than conventional drugs production method. The prediction for drug-likeness and its suitability even before synthesis was made possible by computational drug development and design. The objective of this work was a docking approach to predict the affinity between benzisothiazole derivative and oncoproteins, and its in vivo and in vitro effect. Using in silico method, the binding site of the target proteins in 3D structure can be predicted. Research Collaboratory for Structural Bioinformatics (RCSB) study performed on the binding site of the important oncoproteins (Ras, Raf, Nfkb, and VEGF) had been used for the identification of respective active sites. Molecular docking study between the compound-g and proteins by keeping the center of the docking grid in the active site was performed and minimum binding energy was calculated. Anti-proliferative and anti-cancer activities were studied in MDA-MB231 cells and EAT cells upon treatment with compound g. The study of in silico based investigation determines the existence of a hydrogen bond between compound-g and the proteins in the vicinity of a binding site. Both in vivo and in vitro assays showed anti-proliferative and anti-cancer activity upon treatment with compound g. The compound g showed significant anticancer properties based on our in silico, in vivo and in vitro studies, therefore further studies are required to generate insights into the anticancer mechanism of action.