Molecular modeling of Mycobacterium tuberculosis DNA gyrase and its molecular docking study with gatifloxacin inhibitors.
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.
da Cunha
Elaine E F
EE
Departamento de Quimica, Universidade Federal de Lavras Campus Universitario, Lavras 3037, CP: 37200-000, MG, Brazil. elaine_cunha@ufla.br
Barbosa
Edilaine F
EF
Oliveira
Aline A
AA
Ramalho
Teodorico C
TC
D000595:Amino Acid Sequence; D027081:DNA Gyrase / Q000737:chemistry*; D004791:Enzyme Inhibitors / Q000737:chemistry* / Q000494:pharmacology*; D024841:Fluoroquinolones / Q000737:chemistry*; D000077734:Gatifloxacin; D020128:Inhibitory Concentration 50; D008958:Models, Molecular; D008969:Molecular Sequence Data; D009169:Mycobacterium tuberculosis / Q000187:drug effects / Q000201:enzymology*; D055503:Protein Multimerization / Q000187:drug effects; D017433:Protein Structure, Secondary; D016415:Sequence Alignment; D017386:Sequence Homology, Amino Acid; D059005:Topoisomerase II Inhibitors
D004791:Enzyme Inhibitors; D024841:Fluoroquinolones; D059005:Topoisomerase II Inhibitors; D027081:DNA Gyrase; D000077734:Gatifloxacin