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首页> 外文期刊>Polyhedron: The International Journal for Inorganic and Organometallic Chemistry >Copper(II) ion as modulator of the conformation of non-steroidal anti-inflammatory drugs. Theoretical insight into the structure
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Copper(II) ion as modulator of the conformation of non-steroidal anti-inflammatory drugs. Theoretical insight into the structure

机译:铜离子(II)作为非甾体类抗炎药构象的调节剂。对结构的理论见解

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摘要

Complexes of four non-steroidal anti-inflammatory drugs (NSAIDs): phenylobutazone, nimesulide, diclofenac and meloxicam with Cu2+ have been theoretically investigated using B3LYP/6-31G** method. The potential copper binding sites for the selected drugs have been found. Complexation of the investigated drug with Cu2+ can significantly change of the ligand geometry as for phenylobutazone and nimesulide or conformation of the drug can be persistent during complexation with Cu2+ as for meloxicam. For the last compound presence of Cu2+ influences the intramolecular OHO hydrogen bond. For the lowest energy complexes interaction of Cu2+ with the drug has been investigated in the frame of Atom in Molecule (AIM) theory. (C) 2015 Elsevier Ltd. All rights reserved.
机译:理论上已经使用B3LYP / 6-31G **方法研究了四种非甾体抗炎药(NSAIDs)的复合物:苯达布宗,尼美舒利,双氯芬酸和美洛昔康与Cu2 +的配合物。已发现所选药物的潜在铜结合位点。所研究的药物与Cu2 +的络合可以显着改变配体的几何形状,例如苯丁二酮和尼美舒利,或者在与Cu2 +的络合期间如美洛昔康可以保持药物的构象。对于最后一种化合物,Cu 2+的存在会影响分子内OHO氢键。对于最低的能量配合物,已经在原子理论(AIM)的框架内研究了Cu2 +与药物的相互作用。 (C)2015 Elsevier Ltd.保留所有权利。

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