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Synthesis, Characterization, Speciation, and Biological Studies on Metal Chelates of Carbohydrates with Molecular Docking Investigation
Macromolecular Materials and Engineering ( IF 3.9 ) Pub Date : 2020-12-10 , DOI: 10.1002/mame.202000633
Perihan A. Khalf‐Alla 1 , Altaf H. Basta 2 , Vivian F. Lotfy 2 , Safaa S. Hassan 1
Affiliation  

The role of starch aerogel (St‐AG) and carboxymethyl cellulose (CMC) as biolgical active compounds, when they subjected for complexation with metal ions, is assessed in this work. The complexation is carried out with palladium(II) and copper(II) ions, in solid state. Different tools of analysis are carried out to characterize and elucidate the structures of these complexes, namely: elemental analysis, IR, thermal analysis, magnetic measurement and molar conductance techniques. All synthesized complexes are formed with 1:2 (metal:ligand) stoichiometry except the case of aerogel starch 1:1 (Pd:starch). All isolated complexes show a satisfactory cytotoxic effect results against colon cancer cell lines HCT11. Additionally, these complexes are screened for their antibacterial activities against two types of Gram positive and negative bacteria. Molecular docking investigation confirmed the cytotoxicity and antibacterial results. Proton–ligands association constants and their complex formation constants with some bivalent metal ions, using potentiometric method show that the complexes formed in solution have a stoichiometry of 1:1 [metal:ligand]. The effects of metal ion, ionic radius, electronegativity and nature of ligand on the formation constants are discussed. The formation constants of the complexes with 3D transition metals followed the order Mn2+ < Co2+ < Ni2+ < Cu2+ > Zn2+.

中文翻译:

碳水化合物的金属螯合物的合成,表征,形态和生物学研究及分子对接研究

这项工作评估了淀粉气凝胶(St-AG)和羧甲基纤维素(CMC)作为生物活性化合物时,它们与金属离子络合的作用。用固态的钯(II)和铜(II)离子进行络合。进行了各种分析工具来表征和阐明这些配合物的结构,即:元素分析,红外,热分析,磁测量和摩尔电导技术。除了气凝胶淀粉1:1(Pd:淀粉)的情况外,所有合成的络合物均以1:2(金属:配体)化学计量形成。所有分离的复合物均对结肠癌细胞系HCT11表现出令人满意的细胞毒作用。另外,针对这些复合物针对两种革兰氏阳性和阴性细菌的抗菌活性进行筛选。分子对接研究证实了细胞毒性和抗菌效果。质子-配体缔合常数及其与某些二价金属离子的络合物形成常数,使用电位法显示,溶液中形成的络合物的化学计量比为1:1 [金属:配体]。讨论了金属离子,离子半径,电负性和配体性质对形成常数的影响。具有3D过渡金属的配合物的形成常数遵循Mn量级 讨论了电负性和配体性质对形成常数的影响。具有3D过渡金属的配合物的形成常数遵循Mn量级 讨论了电负性和配体性质对形成常数的影响。具有3D过渡金属的配合物的形成常数遵循Mn量级2+  <Co 2+ <Ni 2+ <Cu 2+  > Zn 2+
更新日期:2020-12-10
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