Copper(II) ion as modulator of the conformation of non-steroidal anti-inflammatory drugs. Theoretical insight into the structure

被引：3

作者：

Majerz, Irena ^{[1
]}

Trynda-Lemiesz, Lilianna ^{[1
]}

机构：

[1] Wroclaw Med Univ, Fac Pharm, PL-50556 Wroclaw, Poland

来源：

POLYHEDRON | 2015年 / 98卷

关键词：

Phenylobutazone; Nimesulide; Diclofenac; Meloxicam; Cu2+; METAL-COMPLEXES; CRYSTAL-STRUCTURES; ELECTRON-DENSITY; OXICAM NSAIDS; CANCER-CELLS; CHEMOPREVENTION; BINDING; MELOXICAM; PIROXICAM; BOND;

D O I：

10.1016/j.poly.2015.06.005

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

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.

引用

页码：137 / 145

页数：9

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