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Interactions of Schiff base compounds and their coordination complexes with the drug cisplatin†
New Journal of Chemistry ( IF 2.7 ) Pub Date : 2018-03-08 00:00:00 , DOI: 10.1039/c8nj00357b József Magyari 1, 2, 3, 4, 5 , Berta Barta Holló 1, 2, 3, 4, 5 , Ljiljana S. Vojinović-Ješić 1, 2, 3, 4, 5 , Mirjana M. Radanović 1, 2, 3, 4, 5 , Stevan Armaković 1, 2, 6, 7, 8 , Sanja J. Armaković 1, 2, 3, 4, 5 , Joseph Molnár 9, 10, 11, 12, 13 , Annamária Kincses 9, 10, 11, 12, 13 , Márió Gajdács 9, 10, 11, 12, 13 , Gabriella Spengler 9, 10, 11, 12, 13 , Katalin Mészáros Szécsényi 1, 2, 3, 4, 5
New Journal of Chemistry ( IF 2.7 ) Pub Date : 2018-03-08 00:00:00 , DOI: 10.1039/c8nj00357b József Magyari 1, 2, 3, 4, 5 , Berta Barta Holló 1, 2, 3, 4, 5 , Ljiljana S. Vojinović-Ješić 1, 2, 3, 4, 5 , Mirjana M. Radanović 1, 2, 3, 4, 5 , Stevan Armaković 1, 2, 6, 7, 8 , Sanja J. Armaković 1, 2, 3, 4, 5 , Joseph Molnár 9, 10, 11, 12, 13 , Annamária Kincses 9, 10, 11, 12, 13 , Márió Gajdács 9, 10, 11, 12, 13 , Gabriella Spengler 9, 10, 11, 12, 13 , Katalin Mészáros Szécsényi 1, 2, 3, 4, 5
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There is a complex interplay between the structural and other physicochemical properties of new compounds and the molecules in living organisms. To understand the mechanism of the interactions at the molecular level, the correlations between the selected properties and their biological responses have to be examined. With this aim, in this paper, density functional theory (DFT) and LMP2 calculations were carried out for the 2-acetylpyridine-aminoguanidine ligand, L, and its copper(II) complexes containing different monoanionic ligands. In addition, several parameters, most frequently used for the prediction of drug-likeness of new compounds, were calculated. The influence of the compounds on the effectiveness of the reference chemotherapeutic drug cisplatin was determined in vitro, by comparison of their combination indices (CIs). The drug interactions between cisplatin and the earlier synthesized ligands L1 (bis(3-chloropyridazine-6-hydrazone)-2,6-diacetylpyridine) and L2 (bis(phthalazine-1-hydrazone)-2,6-diacetylpyridine) and their Co(III), Ni(II), Cu(II) and Zn(II) complexes, respectively, were also measured. The ligands L, L2, and L3, as well as their complexes, showed different interactions in combination with cisplatin from strong antagonism of L to strong synergism of 4-L1 and 4-L2. The experimental results and the calculated parameters were analyzed to evaluate their correlation with the measured interactions. The thermal stability of the L·2HCl ligand and its four copper(II) complexes was determined and the thermal stability data were correlated to selected calculated molecular descriptors.
中文翻译：
Schiff碱化合物及其配位化合物与顺铂的相互作用†
新化合物与生物分子之间的结构和其他物理化学特性之间存在复杂的相互作用。要了解分子水平上相互作用的机理，必须检查所选特性与其生物学反应之间的相关性。为此，在本文中，对2-乙酰基吡啶-氨基胍配体L及其包含不同单阴离子配体的铜（II）配合物进行了密度泛函理论（DFT）和LMP2计算。此外，还计算了一些最常用于预测新化合物药物相似性的参数。确定化合物对参考化疗药物顺铂有效性的影响在体外，通过比较它们的组合指数（CI）。顺铂与较早合成的配体L1（双（3-氯哒嗪-6-hydr）-2,6-二乙酰基吡啶）和L2（双（酞菁-1-hydr）-2,6-二乙酰基吡啶）及其Co之间的药物相互作用（III），Ni（II），Cu（II）和Zn（II）配合物也分别进行了测量。配体L，L2和L3及其配合物与顺铂组合显示出不同的相互作用，从L的强拮抗作用到4-L1和4-L2的强协同作用。分析了实验结果和计算出的参数，以评估它们与测得的相互作用的相关性。测定了L·2HCl配体及其四种铜（II）配合物的热稳定性，并将热稳定性数据与选定的计算分子描述符进行了关联。
更新日期：2018-03-08
中文翻译：
Schiff碱化合物及其配位化合物与顺铂的相互作用†
新化合物与生物分子之间的结构和其他物理化学特性之间存在复杂的相互作用。要了解分子水平上相互作用的机理，必须检查所选特性与其生物学反应之间的相关性。为此，在本文中，对2-乙酰基吡啶-氨基胍配体L及其包含不同单阴离子配体的铜（II）配合物进行了密度泛函理论（DFT）和LMP2计算。此外，还计算了一些最常用于预测新化合物药物相似性的参数。确定化合物对参考化疗药物顺铂有效性的影响在体外，通过比较它们的组合指数（CI）。顺铂与较早合成的配体L1（双（3-氯哒嗪-6-hydr）-2,6-二乙酰基吡啶）和L2（双（酞菁-1-hydr）-2,6-二乙酰基吡啶）及其Co之间的药物相互作用（III），Ni（II），Cu（II）和Zn（II）配合物也分别进行了测量。配体L，L2和L3及其配合物与顺铂组合显示出不同的相互作用，从L的强拮抗作用到4-L1和4-L2的强协同作用。分析了实验结果和计算出的参数，以评估它们与测得的相互作用的相关性。测定了L·2HCl配体及其四种铜（II）配合物的热稳定性，并将热稳定性数据与选定的计算分子描述符进行了关联。
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