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Synthesis and Molecular Docking Study of Arylsulfanyl Pyrazolylpyrazoline Derivatives as Antitubercular Agents

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Abstract

New arylsulfanyl pyrazolylpyrazoline derivatives were synthesized via a facile protocol, and their structure was confirmed by FT-IR, 1H and 13C NMR, and mass spectra. Some of the synthesized compounds exhibited remarkable in vitro antitubercular activity. Molecular docking study provided well-clustered solutions to the mode of binding and affinity of these molecules to the active site of MTB enoyl–acyl carrier protein reductase (InhA).

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ACKNOWLEDGMENTS

The authors are thankful to the M.G. Science Institute of Science and Department of Chemistry, Ahmedabad Gujarat University for providing research facilities. The authors also thank Schrödinger Inc. for providing GLIDE software to perform the molecular docking studies.

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Authors and Affiliations

  1. Department of Chemistry, Faculty of Science, M.G. Science Institute, Gujarat University, 380009, Ahmedabad, Gujarat, India

    M. J. Zala & J. J. Vora

  2. Department of Pharmaceutical Chemistry, School of Pharmacy, Vishwakarma University, 411048, Pune, Maharashtra, India

    V. M. Khedkar

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  1. M. J. Zala
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  2. J. J. Vora
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  3. V. M. Khedkar
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Correspondence to M. J. Zala.

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Zala, M.J., Vora, J.J. & Khedkar, V.M. Synthesis and Molecular Docking Study of Arylsulfanyl Pyrazolylpyrazoline Derivatives as Antitubercular Agents. Russ J Org Chem 57, 2054–2062 (2021). https://doi.org/10.1134/S107042802112023X

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  • DOI: https://doi.org/10.1134/S107042802112023X

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