Abstract Co(II), Ni(II) and Cu(II) decxycholate complexes are interesting due to their biologically active and deliberate interest in the research due to their coordination properties. The microanalytical ‘elemental analysis’, molar conductivity, (infrared and Raman) spectroscopy, thermal analyses (TGA/DSC), UV-vis spectra, and ESR for copper(II) decxycholate complex investigations were performed in the structural assignments of Co(II), Ni(II) and Cu(II) decxycholate complexes. Reaction of the sodium deoxycholate ligand (C24H39O4Na) with three transition metal ions form the complexes of formulae, [M(C24H39O4)2(H2O)2]. xH2O where M = Co(II), Ni(II) and Cu(II) where x = 2 for Cu(II) and x = 4 in case of M = Co(II) or Ni(II) metal ions. The FTIR spectra of the complexes show that decxycholate molecule is present as bidentate ligand. Molecular docking utilizing to additionally examine the interaction of COVID-19 (6LU7) with different complexes of deoxycholic acid with Co(II), Ni(II) and Cu(II). Furthermore, in the case of Co(II) deoxycholate complex, the probe is surrounded by amino residues Met235, Pro241, Glu240, Pro108, Gln110, Phe294, and Ile152. The probe molecule of Ni(II) deoxycholate complex is sited close to amino acids Tyr126, Tyr239, Leu287, Leu272, and Lys137. For, Cu(II) deoxycholate complex, the residues of amino acids comprise of Pro132, Pro108, Gln110, Gly109, Ile200, Asn203, Val202, His246, Pro293 and Tyr154. The binding energy was determined from the docking reads for Co(II)–6LU7, Ni(II)–6LU7 and Cu(II)–6LU7 deoxycholate compounds were found to be −446.99, −500.52, −398.13 kcal mol−1 individually.

中文翻译：

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Co(II)、Ni(II) 和 Cu(II) 癸二酸配合物的合成和光谱解释与 COVId-19 蛋白酶的分子对接

摘要 Co(II)、Ni(II) 和 Cu(II) 癸二胆酸盐配合物因其具有生物活性而引起人们的兴趣，并且由于它们的配位特性而对研究产生了有意的兴趣。在 Co(II) 的结构分配中进行了微量分析“元素分析”、摩尔电导率、（红外和拉曼）光谱、热分析 (TGA/DSC)、UV-vis 光谱和 ESR 对癸二酸铜络合物的研究)、Ni(II) 和 Cu(II) 癸基胆酸盐配合物。脱氧胆酸钠配体 (C24H39O4Na) 与三个过渡金属离子反应形成式 [M(C24H39O4)2(H2O)2] 的配合物。xH2O，其中 M = Co(II)、Ni(II) 和 Cu(II)，其中对于 Cu(II)，x = 2，对于 M = Co(II) 或 Ni(II) 金属离子，x = 4。配合物的 FTIR 光谱表明癸二酸分子以二齿配体形式存在。利用分子对接进一步检查 COVID-19 (6LU7) 与脱氧胆酸与 Co(II)、Ni(II) 和 Cu(II) 的不同配合物的相互作用。此外，在 Co(II) 脱氧胆酸盐复合物的情况下，探针被氨基残基 Met235、Pro241、Glu240、Pro108、Gln110、Phe294 和 Ile152 包围。Ni(II) 脱氧胆酸盐复合物的探针分子位于靠近氨基酸 Tyr126、Tyr239、Leu287、Leu272 和 Lys137 的位置。对于 Cu(II) 脱氧胆酸盐复合物，氨基酸残基包括 Pro132、Pro108、Gln110、Gly109、Ile200、Asn203、Val202、His246、Pro293 和 Tyr154。从 Co(II)–6LU7、Ni(II)–6LU7 和 Cu(II)–6LU7 脱氧胆酸盐化合物的对接读数确定结合能分别为 -446.99、-500.52、-398.13 kcal mol-1。