Analysis of interactions between potent inhibitors of ATP sulfurylase via molecular dynamics

被引：8
|
作者：
dos Santos, Elias Silva [1 ]
Souza Gritta, Dermeval Heitor [2 ]
de Almeida, Jailton Souza [1 ]
机构：
[1] Univ Fed Bahia, Inst Fis, Campus Univ Ondina, BR-40210340 Salvador, BA, Brazil
[2] Inst Fed Educ, Tv Sao Jose Sn, BR-44200000 Santo Amaro, BA, Brazil
来源：
MOLECULAR SIMULATION | 2016年 / 42卷 / 08期
关键词：
hydrogen sulphide; sulfate-reducing bacteria; enzyme; souring; synergism; BINDING-AFFINITY PREDICTION; INTERACTION ENERGY METHOD; SIMULATION; EFFICIENT; OPTIMIZATION; MECHANICS; ALGORITHM; MODELS;
D O I：
10.1080/08927022.2015.1064914
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：
The dynamic behaviour of adenosine triphosphate sulfurylase (ATPs) is analysed to investigate its energetic interactions with inhibitors recently studied theoretically and tested experimentally. The interactions between ATPs and three inhibitors namely, 2,2 '-azino-di-(3-ethylbenzothiazoline)-6-sulfonic acid (ABTS), butylated hydroxytoluene (BHT), and 3-tert-butyl-4-hydroxyanisole (BHA) in aqueous solution were studied via molecular dynamics simulations. The results of the absolute and relative free energies reveal the existence of synergism in the system. Additionally, the system demonstrates strong steric effect between ABTS and BHA that is not only due to the size of these inhibitors but also their surroundings.
引用
收藏
页码：605 / 610
页数：6
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