Molecular Modeling of Mycobacterium Tuberculosis DNA Gyrase and its Molecular Docking Study with Gatifloxacin Inhibitors

被引：65
作者：
da Cunha, Elaine F. F. [1 ]
Barbosa, Edilaine F. [1 ]
Oliveira, Aline A. [1 ]
Ramalho, Teodorico C. [1 ]
机构：
[1] Univ Fed Lavras, Dept Quim, BR-37200000 Lavras, MG, Brazil
来源：
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS | 2010年 / 27卷 / 05期
关键词：
Homology modeling; DNA gyrase; Mycobacterium tuberculosis; Docking; HUMAN DIHYDROFOLATE REDUCTASES; SWISS-MODEL; FLUOROQUINOLONE RESISTANCE; PROTEIN; BINDING; DERIVATIVES; POLYMERASE; MECHANISM; ALIGNMENT; COMPLEX;
D O I：
10.1080/07391102.2010.10508576
中图分类号：
Q5 [生物化学]; Q7 [分子生物学];
学科分类号：
071010 ; 081704 ;
摘要：
Mycobacterium tuberculosis (Mt) is a leading cause of infectious disease in the world today. This outlook is aggravated by a growing number of Mt infections in individuals who are immunocompromised as a result of HIV infections. Thus, new and more potent anti-tuberculosis agents are necessary. Therefore, DNA gyrase was selected as a target enzyme to combat Mt. In this work. the first three-dimensional molecular model of the hypothetical structures for the Mycobacterium tuberculosis DNA gyrase (mtDNAg) was elucidated by a homology modeling method. In addition, the orientations and binding affinities of some gatifloxacin analogs with those new structures were investigated. Our findings Could be helpful for the design of new more potent gatifloxacin analogs.
引用
收藏
页码：619 / 625
页数：7
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