Swah Mohd. Nashre-ul-Islam, Kamala Kanta Borah, Füreya Elif Öztürkkan, Pravin A. Dhakite, Muhammad Asam Raza, Diego M. Gil
{"title":"四面体锌(II)配合物的晶体结构、与 SARS-CoV-2 受体的分子对接以及潜在的药物特性","authors":"Swah Mohd. Nashre-ul-Islam, Kamala Kanta Borah, Füreya Elif Öztürkkan, Pravin A. Dhakite, Muhammad Asam Raza, Diego M. Gil","doi":"10.1007/s11224-024-02294-5","DOIUrl":null,"url":null,"abstract":"<div><p>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(µ<sub>2</sub>-Bz)<sub>3</sub>]<sub>n</sub> (<b>1</b>) and [Zn(Phen)Cl<sub>2</sub>]<sub>2</sub> (<b>2</b>) (Bz = benzoate ion, Phen = <i>1,10</i>-phenanthroline). They were synthesized at room temperature and characterized by elemental analyses, FT<i>-</i>IR spectroscopy, thermal analysis (TGA/DTG), powder X<i>-</i>ray diffraction (PXRD), and single crystal X<i>-</i>ray diffraction. Complex <b>1</b> is a coordination polymer with unusual triply-bridged triangular secondary building unit (SBU), whereas complex <b>2</b> is a novel supramolecular dimer. The crystal structures of <b>1</b> and <b>2</b> 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.</p></div>","PeriodicalId":780,"journal":{"name":"Structural Chemistry","volume":"35 6","pages":"1719 - 1742"},"PeriodicalIF":2.1000,"publicationDate":"2024-04-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Crystal structure, molecular docking with SARS-CoV-2 receptors, and potential drug property of tetrahedral Zn(II) complexes\",\"authors\":\"Swah Mohd. Nashre-ul-Islam, Kamala Kanta Borah, Füreya Elif Öztürkkan, Pravin A. Dhakite, Muhammad Asam Raza, Diego M. Gil\",\"doi\":\"10.1007/s11224-024-02294-5\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>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(µ<sub>2</sub>-Bz)<sub>3</sub>]<sub>n</sub> (<b>1</b>) and [Zn(Phen)Cl<sub>2</sub>]<sub>2</sub> (<b>2</b>) (Bz = benzoate ion, Phen = <i>1,10</i>-phenanthroline). They were synthesized at room temperature and characterized by elemental analyses, FT<i>-</i>IR spectroscopy, thermal analysis (TGA/DTG), powder X<i>-</i>ray diffraction (PXRD), and single crystal X<i>-</i>ray diffraction. Complex <b>1</b> is a coordination polymer with unusual triply-bridged triangular secondary building unit (SBU), whereas complex <b>2</b> is a novel supramolecular dimer. The crystal structures of <b>1</b> and <b>2</b> 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. 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Crystal structure, molecular docking with SARS-CoV-2 receptors, and potential drug property of tetrahedral Zn(II) complexes
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.
期刊介绍:
Structural Chemistry is an international forum for the publication of peer-reviewed original research papers that cover the condensed and gaseous states of matter and involve numerous techniques for the determination of structure and energetics, their results, and the conclusions derived from these studies. The journal overcomes the unnatural separation in the current literature among the areas of structure determination, energetics, and applications, as well as builds a bridge to other chemical disciplines. Ist comprehensive coverage encompasses broad discussion of results, observation of relationships among various properties, and the description and application of structure and energy information in all domains of chemistry.
We welcome the broadest range of accounts of research in structural chemistry involving the discussion of methodologies and structures,experimental, theoretical, and computational, and their combinations. We encourage discussions of structural information collected for their chemicaland biological significance.