A molecular modeling study of the urease active site

被引：4
|
作者：
Manunza, B
Deiana, S
Pintore, M
Solinas, V
Gessa, C
机构：
[1] Univ Sassari, DISAABA, I-07100 Sassari, Italy
[2] Univ Bologna, Inst Agr Chem, I-40127 Bologna, Italy
来源：
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1997年 / 419卷
关键词：
urease inhibitors; molecular dynamics; hydroxamates;
D O I：
10.1016/S0166-1280(97)00245-5
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Urease catalyzes the decomposition of urea to ammonium and carbamate ions by its active site which contains two nickel(II) atoms. Here we report the results of a molecular dynamics investigation performed on a system constituted of the cavity of the enzyme and one hydroxamic acid molecule which acts as an inhibitor of the protein. The results agree with experimental data and represent a valid starting point for the design of more efficient urease inhibitors. (C) 1997 Elsevier Science B.V.
引用
收藏
页码：33 / 36
页数：4
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