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Complexation, Antifungal, Antioxidant Activities, and In Silico Studies of Metals Cu(II), Co(II), and Mn(II) with 3,5-Dinitrobenzoic Acid

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Abstract

Synthesis of 3,5-dinitrobenzoic acid was done by the nitration of benzoic acid in the presence of acetic acid and their complexes with Cu(II), Co(II), and Mn(II) in aqueous medium were prepared with metal:ligand ratio of 1 : 2. All the complexes have been characterized by melting point, Infrared (IR) spectroscopy and X-ray diffraction (XRD) techniques for its structure confirmation and their in vitro biological activities such as antifungal and antioxidant activities were also investigated. Along with that in silico based profiling of physiochemical properties, lipopilicity, solubility, pharmacokinetics, drug-likeness; medicinal chemistry properties and new possible biological targets prediction were also estimated through computation to evaluate the biological significance of synthesized metal complexes. Molecular docking of Co(II) complex was also carried out to determine its significance in pharmaceutical and other purposes.

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ACKNOWLEDGMENTS

The authors express their thanks to the Federal Urdu University of Arts, Science and Technology, for providing research facilities.

Funding

This work was financially supported by the Research Grant of Federal Urdu University of Science, Arts and Technology.

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Authors and Affiliations

  1. Department of Chemistry, Federal Urdu University of Arts, Science and Technology, 75300, Karachi, Pakistan

    S. R. Khan, S. A. Sattar & J. Dastagir

  2. Department of Chemistry, University of Karachi, 75270, Karachi, Pakistan

    S. Masood & S. Begum

  3. Department of Bioinformatics, Dow University of Health Sciences, 74200, Karachi, Pakistan

    M. Yousuf

  4. Department of Chemistry, Quaid-e-Azam University, Islamabad, Pakistan

    A. Raheel

  5. Department of Microbiology, Federal Urdu University of Arts, Science and Technology, 75300, Karachi, Pakistan

    S. Tauseef

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  1. S. R. Khan
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Correspondence to S. R. Khan.

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Khan, S.R., Masood, S., Yousuf, M. et al. Complexation, Antifungal, Antioxidant Activities, and In Silico Studies of Metals Cu(II), Co(II), and Mn(II) with 3,5-Dinitrobenzoic Acid. Russ J Bioorg Chem 48, 1247–1261 (2022). https://doi.org/10.1134/S1068162022060139

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