INSILICO DRUG DESIGN AND MOLECULAR DOCKING STUDIES OF SOME NOVEL BENZOTHIAZOLE DERIVATIVES AS ANTI-CANCER AND ANTI-INFLAMMATORY AGENTS

Objective: Cancer is a disease characterized by uncontrollable, irreversible, independent, autonomous, uncoordinated and relatively unlimited and abnormal over growth of tissues. Benzothiazole is an important class of heterocyclic compound which possess interesting biological activities like anti-tumor, anti-microbial, anti-tubercular, anti-malarial, anti-convulsant, anthelmintic, analgesic and anti-inflammatory activity. The drugs containing oxadiazole groups were the first effective chemotherapeutic agents which were systematically proved for the prevention and cure of bacterial infection in human beings. The Objective of the study is too carried out the docking studies of benzothiazole derivatives containing oxadiazole groups or amino groups with known anti-cancer and anti-inflammatory targets like estrogen receptor, cox1 and cox2 by using Argus lab and Auto dock programmes. Methods: Docking studies were carried out using Argus lab and Auto dock version 4.0 for all ten ligands and docking scores were compared with the scores of standard drugs Tamoxifen and Indomethacin. Validation of ligands was carried out by using Lipinski rule of five. Results: 10 ligands show higher docking scores and shows better drug-likeness properties as compared to the reference drugs. The compounds show lowest docking energy and hydrogen bondings stabilize the interactions. Conclusion: The study concluded that all benzothiazole derivatives will be significant lead for further investigation of anti-cancer and antiinflammatory agents.