<p>Objectives: Cancer is a disease characterized by uncontrollable, irreversible, independent, autonomous, uncoordinated, relatively unlimited, and abnormal overgrowth of tissues. Breast cancer is the second most common type of cancer after lung cancer. The aim of the study is to carry out the docking studies, synthesis, and antitumor activities of benzothiazole derivatives containing oxadiazole groups or amino groups. Methods: The docking studies of benzothiazole derivatives were done with known anticancer targets like estrogen receptor using Argus lab and AutoDock programs and compared with the standard drug tamoxifen. Based on the results obtained from the molecular modeling studies, the derivatives were selected for the synthesis. The synthesized compounds were characterized by melting point, thin layer chromatography, InfraRed,1H NMR,13CNMR, mass spectral data, and screened for their in-vitro anticancer activities. Results: The docking scores obtained for benzothiazole derivatives (BT1, BT2, BT3, BT4) and std. tamoxifen from the preliminary docking program using Argus Lab were -9.68, -9.4, -9.59, -11.1988, -9.71 and using AutoDock program were -6.29, -5.25, -7.19, -7.48, -3.86, respectively. All the four derivatives were synthesized, characterized, and subjected to in vitro anticancer screening by MTT assay in breast cancer (MCF-7) cell lines. Compounds DBT1, DBT2, and DBT3 were the most active compounds against MCF-7 cell lines with inhibitory concentration 50% of 70.0, 64.0 and 65.0, respectively. Conclusion: All the four derivatives show good docking scores when compared to standard drug tamoxifen and can be concluded that all the synthesized benzothiazole ligands show good anticancer property. © 2017 The Authors.</p>
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Dr. Leena K. Pappachen, Dr. Subin Mary Zachariah, and Chandran, D., “In silico design, synthesis and characterization of some novel benzothiazole derivatives as anticancer agents”, Asian Journal of Pharmaceutical and Clinical Research, vol. 10, pp. 150-155, 2017.