Noor Awal, Qayyum Sadaf, Ali Zafar, Muhammad Niaz
Department of Basic Sciences, Preparatory Year Deanship, King Faisal University, 31982 Al-Hassa, Saudi Arabia.
Department of Chemistry, Abdul Wali Khan University, Mardan, KPK, Pakistan.
J Mol Struct. 2023 Feb 15;1274:134442. doi: 10.1016/j.molstruc.2022.134442. Epub 2022 Oct 31.
Reacting two equivalents of sterically hindered 1,3-bis(2,6-diethylphenyl)thiourea ligand (L) with CoCl, NiBr, PdX (X = Cl; Br) and ZnI in acetonitrile afforded the corresponding bulky thiourea ligand stabilized four coordinated monomeric [LCoCl] (), [LNiBr] (), [LPdX] (: X = Cl; : X = Br) and [LZnI] () complexes. Compound and are tetrahedral whereas Pd complexes ( and ) are square planar. In solution, palladium complexes are dominated by -isomers. Structural characterization shows inter- and intramolecular hydrogen bonding. Hirshfeld surface and fingerprint plots indicated significant intermolecular interactions in the crystal network. Molecular docking analysis revealed relatively higher SARS-CoV-2 enzyme interacting abilities of the synthesized complexes compared to the free ligand. All compounds have been characterized by elemental analyses, NMR spectroscopy and single-crystal X-ray diffraction.
将两当量空间位阻较大的1,3-双（2,6-二乙基苯基）硫脲配体（L）与CoCl、NiBr、PdX（X = Cl；Br）和ZnI在乙腈中反应，得到相应的大位阻硫脲配体稳定的四配位单体[LCoCl]（）、[LNiBr]（）、[LPdX]（：X = Cl；：X = Br）和[LZnI]（）配合物。化合物和为四面体结构，而钯配合物（和）为平面正方形结构。在溶液中，钯配合物以反式异构体为主。结构表征显示存在分子间和分子内氢键。Hirshfeld表面和指纹图谱表明晶体网络中存在显著的分子间相互作用。分子对接分析表明，与游离配体相比，合成的配合物与SARS-CoV-2酶的相互作用能力相对较高。所有化合物均通过元素分析、核磁共振光谱和单晶X射线衍射进行了表征。
