Identification of descriptors for structure-activity relationship in ruthenium (II) mixed compounds with antiparasitic activity.,European Journal of Medicinal Chemistry

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Identification of descriptors for structure-activity relationship in ruthenium (II) mixed compounds with antiparasitic activity.
European Journal of Medicinal Chemistry ( IF 6.0 ) Pub Date : 2020-01-22 , DOI: 10.1016/j.ejmech.2020.112084
Erika Lorena Cedillo-Gutiérrez ₁ , Luis Felipe Hernández-Ayala ₁ , Carolina Torres-Gutiérrez ₁ , Miguel Reina ₁ , Marcos Flores-Alamo ₂ , Julio C Carrero ₃ , Víctor M Ugalde-Saldívar ₄ , Lena Ruiz-Azuara ₁

Affiliation

Herein is presented the synthesis, characterization, electrochemical studies, DFT calculations and in vitro evaluation of amoebicidal activity in trophozoites of Entamoeba histolytica of twenty ruthenium (II) mixed compounds with general formulae: [Ru(pdto)(E-E)]Clx (E-E bidentate, either neutral or negatively charged ligands). For compounds under study, O-O, N-O and N-N auxiliary donor ligands demonstrate to have a crucial impact on the electronic properties and that it is possible to modulate the antiparasitic activity. Among analyzed complexes, only four present a better performance compared to typically used metronidazole drug (IC50 < 6.80 μmol/L) to treat amebiasis disease. For studied compounds, structure-activity relationships are strongly determined by either the redox potential (E1/2) of RuII/RuIII and calculated molar volume (V) of the complexes.

中文翻译：

确定具有抗寄生虫活性的钌（II）混合化合物中构效关系的描述符。

本文介绍了二十种钌（II）混合化合物，其通式为[Ru（pdto）（EE）] Clx（EE双齿）的合成，表征，电化学研究，DFT计算和体外对溶组织虫变形虫的滋养体杀螨活性的体外评估。，中性或带负电荷的配体）。对于正在研究的化合物，OO，NO和NN辅助供体配体对电子性能具有至关重要的影响，并且有可能调节抗寄生虫活性。在分析的复合物中，与通常使用的甲硝唑药物（IC50 <6.80μmol/ L）相比，只有四种具有更好的性能来治疗阿米巴病。对于研究的化合物，

更新日期：2020-01-22

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