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

IF 2.1 4区 化学 Q3 CHEMISTRY, MULTIDISCIPLINARY Structural Chemistry Pub Date : 2024-04-13 DOI:10.1007/s11224-024-02294-5
Swah Mohd. Nashre-ul-Islam, Kamala Kanta Borah, Füreya Elif Öztürkkan, Pravin A. Dhakite, Muhammad Asam Raza, Diego M. Gil
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引用次数: 0

摘要

最近爆发的 SARS-CoV-2 病毒导致全球大流行,造成全球约 700 万人死亡。世卫组织批准将抗病毒药物的再利用作为 COVID-19 的治疗方案。然而,这并不足以阻止 COVID-19 的爆发。过渡金属复合物具有广泛的可变氧化数、几何形状、可调氧化还原以及动力学和热力学特性,可作为抗 SARS-CoV-2 病毒药物的可行替代品。在这方面,生物学和化学的计算方法是一个很有前途的起点。在此,我们介绍了两种四面体锌(II)配合物,即 [Zn(µ2-Bz)3]n (1) 和 [Zn(Phen)Cl2]2 (2)(Bz = 苯甲酸离子,Phen = 1,10-菲罗啉)的合成、晶体结构、与 SARS-CoV-2 受体的对接研究以及潜在的药物特性。它们是在室温下合成的,并通过元素分析、傅立叶变换红外光谱、热分析(TGA/DTG)、粉末 X 射线衍射(PXRD)和单晶 X 射线衍射进行了表征。复合物 1 是一种配位聚合物,具有不寻常的三桥三角形二级构建单元(SBU),而复合物 2 则是一种新型超分子二聚物。复合物 1 和复合物 2 的晶体结构通过一些超分子相互作用而得到稳定,最终形成了各自的三维结构。通过 CrystalExplorer 对映射在 Hirshfeld 表面上的静电位和二维(2D)指纹图的分析,利用能量计算的输入,对它们的晶体堆积进行了详细讨论。对合成的复合物与 SARS-CoV-2 的七个重要蛋白质进行了分子对接研究。ADMET 计算用于评估它们的药物潜力。
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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.

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来源期刊
Structural Chemistry
Structural Chemistry 化学-化学综合
CiteScore
3.80
自引率
11.80%
发文量
227
审稿时长
3.7 months
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.
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