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

Abstract

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.

Synthesis, Structure and Antibacterial Activity of Potent DNA Gyrase Inhibitors: N′-Benzoyl-3-(4-Bromophenyl)-1H-Pyrazole-5-Carbohydrazide Derivatives

“…Over the past decade, bacterial DNA gyrase has drawn much attention as a selected target for finding potent antibacterial agents [1]–[6]. DNA gyrase is mainly inhibited by quinolones and coumarins, some of which are widely used for the treatment of bacterial infectious diseases (e.g., ciprofloxacin) [7]–[11].…”

The Structural Modeling of the Interaction between Levofloxacin and theMycobacterium tuberculosisGyrase Catalytic Site Sheds Light on the Mechanisms of Fluoroquinolones Resistant Tuberculosis in Colombian Clinical Isolates

“…We used the same homology modeling technique that had allowed Cunha and colleagues to propose the first MTB GyrA hypothetical structure three-dimensional model [13]. Calculating the distance between Asp94 and Arg98 facilitated the visualization of a pocket that is believed to accommodate LVX (Figures 1 and 2), thus underscoring the critical role played by both residues in the FQ binding.…”

Drug design for hemagglutinin: Screening and molecular dynamics from traditional Chinese medicine database

“…different topics (Bhargavi et al, 2010;Cambria et al, 2010;Cao and Wang, 2010;Chang et al, 2010;Chen, 2010;da Cunha et al, 2010;Huang et al, 2010a,b;Kahlon et al, 2010;Koshy et al, 2010). Previously, we had conduced in silico studies on influenza hemagglutinin (Chen et al, 2009a.…”