Synthesis, biological assay in vitro and molecular docking studies of new Schiff base derivatives as potential urease inhibitors

被引：179

作者：

Aslam, Muhammad Adil S. ^{[1
]}

Mahmood, Shams-ul ^{[2
]}

Shahid, Mohammad ^{[3
]}

Saeed, Aamer ^{[2
]}

Iqbal, Jamshed ^{[1
]}

机构：

[1] COMSATS Inst Informat Technol, Dept Pharmaceut Sci, Abbottabad 22060, Pakistan

[2] Quaid I Azam Univ, Dept Chem, Islamabad, Pakistan

[3] Fraunhofer Inst SCAI, Dept Bioinformat, St Augustin, Germany

来源：

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY | 2011年 / 46卷 / 11期

关键词：

Competitive inhibition; Docking studies; Electrostatic potential; Schiff base; Thiourea derivatives; Urease inhibition; HELICOBACTER-PYLORI UREASE; JACK BEAN UREASE; MICROBIAL UREASES; CRYSTAL-STRUCTURES; FLEXIBLE DOCKING; MECHANISM; ACID; DESIGN; FLAVONOIDS; COMPLEXES;

D O I：

10.1016/j.ejmech.2011.09.009

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

A series of new and novel Schiff base derivatives were synthesized and investigated as potential new inhibitors of Jack bean urease. The most potent compounds were 3f with (K-i = 0.09 mu M) and 3k (K-i = 0.122 mu M). A pure competitive mechanism of inhibition was observed. Molecular docking studies were also performed to illustrate the binding mode of the compounds. Docking studies were performed on both enzymes from Jack bean urease and H. pylori urease. It was observed that both share the same binding mode. The binding sites of the two urease structures also aligned very well indicating the similarity in binding sites of the enzymes. (C) 2011 Elsevier Masson SAS. All rights reserved.

引用

页码：5473 / 5479

页数：7

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