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Abstract <p>In this study, we present comprehensive work on synthesis, and anticancer evaluation of a new series of benzothiazole-pyrazole hybrids. The structures of the synthesized compounds were confirmed using a comprehensive suite of analytical techniques, including <sup>1</sup>H, <sup>13</sup>C NMR, FT-IR, and HRMS. Among the series, the hybrid compound featuring a <i>para</i>-fluorophenyl substituent on the pyrazole ring exhibited notable in vitro anticancer activity compared to standard 5-fluorouracil against the MCF-7 cell line. To support the experimental findings, in silico studies were performed using physics-based approaches such as AutoDock Vina, molecular dynamics (MD) simulations, and MM-GBSA calculations. These studies revealed strong binding affinity of the compound toward the target protein (PDB ID: 4AGC), with key interactions involving amino acid residues ALA113A, ILE120A, LEU121A, ILE124A, LEU201A, and ILE226A. Overall, this compound emerges as a promising lead candidate for further development in anticancer drug discovery.</p>

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Exploring Benzothiazole-Pyrazole Hybrids as Anticancer Agents: Synthesis, In Vitro Testing, Molecular Docking and Dynamic Simulation Study

  • 期刊论文

  • 发表日期：

    2025年8月1日

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  • D. Wanode,
  • D. Nandurkar,
  • P. Khedekar

摘要

Abstract

In this study, we present comprehensive work on synthesis, and anticancer evaluation of a new series of benzothiazole-pyrazole hybrids. The structures of the synthesized compounds were confirmed using a comprehensive suite of analytical techniques, including 1H, 13C NMR, FT-IR, and HRMS. Among the series, the hybrid compound featuring a para-fluorophenyl substituent on the pyrazole ring exhibited notable in vitro anticancer activity compared to standard 5-fluorouracil against the MCF-7 cell line. To support the experimental findings, in silico studies were performed using physics-based approaches such as AutoDock Vina, molecular dynamics (MD) simulations, and MM-GBSA calculations. These studies revealed strong binding affinity of the compound toward the target protein (PDB ID: 4AGC), with key interactions involving amino acid residues ALA113A, ILE120A, LEU121A, ILE124A, LEU201A, and ILE226A. Overall, this compound emerges as a promising lead candidate for further development in anticancer drug discovery.