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Crystal structure, molecular docking with SARS-CoV-2 receptors, and potential drug property of tetrahedral Zn(II) complexes

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Abstract

The recent global pandemic by the outbreak of the SARS-CoV-2 virus caused about seven million deaths worldwide. The WHO approved the repurposing of antiviral drugs as the treatment protocol for COVID-19. Yet, it was insufficient to stop the outbreak of COVID-19. By virtue of a broad spectrum of variable oxidation numbers, geometries, tuneable redox, and kinetic and thermodynamic properties, transition metal complexes offer themselves as a viable alternative to the antiviral drugs against SARS-CoV-2. The computational methods in biology and chemistry are a promising starting point in this regard. Here, we present the synthesis, crystal structure, docking study with SARS-CoV-2 receptors, and potential drug property of two tetrahedral Zn(II) complexes, viz. [Zn(µ2-Bz)3]n (1) and [Zn(Phen)Cl2]2 (2) (Bz = benzoate ion, Phen = 1,10-phenanthroline). They were synthesized at room temperature and characterized by elemental analyses, FT-IR spectroscopy, thermal analysis (TGA/DTG), powder X-ray diffraction (PXRD), and single crystal X-ray diffraction. Complex 1 is a coordination polymer with unusual triply-bridged triangular secondary building unit (SBU), whereas complex 2 is a novel supramolecular dimer. The crystal structures of 1 and 2 are stabilized by a number of supramolecular interactions, which ultimately lead to a 3D architecture for each of them. Their crystal packing is discussed in details, with inputs from energy calculations, by the analysis of electrostatic potential mapped on the Hirshfeld surface and two-dimensional (2D)-fingerprint plot by CrystalExplorer. A molecular docking study of the synthesized complexes was performed against seven important proteins of SARS-CoV-2. ADMET calculations were used to evaluate their drug potential.

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Acknowledgements

DMG is a member of the research career of CONICET. DMG thanks Secretaría de Ciencia, Arte e Innovación Tecnológica, SCAIT – UNT (Project D728), CONICET (PIP 215), and Agencia Nacional de Promoción Científica y Tecnológica, ANPCyT (PICT-serie A-02988) for financial support. The authors thank Dr. Antonio Frontera for the computational facility.

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Authors and Affiliations

  1. Department of Chemistry, Mangaldai College, Assam-784125, Guwahati, India

    Swah Mohd. Nashre-ul-Islam & Kamala Kanta Borah

  2. Department of Chemical Engineering, Kafkas University, Kars, Turkey

    Füreya Elif Öztürkkan

  3. Department of Chemistry, S. N. Mor Arts, Com. and Smt. G. D. Saraf Science College, Tumsar Maharashtra, 441912, India

    Pravin A. Dhakite

  4. Department of Chemistry, Hafiz Hayat Campus, University of Gujrat, Gujrat, Pakistan

    Muhammad Asam Raza

  5. INBIOFAL (CONICET–UNT) Instituto de Química Orgánica, Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de Tucumán, Ayacucho 471, T40 0 0INI, San Miguel de Tucumán, Argentina

    Diego M. Gil

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Swah Mohd. Nashre-ul-Islam: conceptualization, software, writing—original draft, writing—review and editing. Kamala Kanta Borah: writing—review and editing. Füreya Elif Öztürkkan: software, writing—original draft. Pravin A. Dhakite: writing—review and editing. Muhammad Asam Raza: writing—review and editing. Diego M. Gil: software, writing—original draft.

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Nashre-ul-Islam, S.M., Borah, K.K., Öztürkkan, F.E. et al. Crystal structure, molecular docking with SARS-CoV-2 receptors, and potential drug property of tetrahedral Zn(II) complexes. Struct Chem (2024). https://doi.org/10.1007/s11224-024-02294-5

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