Structure, evolution and virtual screening of NDM-1 strain from Kolkata.
Int J Bioinform Res Appl
; 10(3): 235-63, 2014.
Article
em En
| MEDLINE
| ID: mdl-24794069
ß-lactam antibiotics are utilised to treat bacterial infection. ß-lactamase enzymes (EC 3.5.2.6) are produced by several bacteria and are responsible for their resistance to ß-lactam antibiotics like penicillin, cephamycins and carbapenems. New Delhi Metallo-ß-lactamase (NDM-1) is a gene that makes bacteria resistant to ß-lactam antibiotics. Preparing a compound against NDM-1 will require additional investment and development by drug manufacturers as the current antibiotics will not treat patients with NDM-1 resistance. NDM-1 of Kolkata showed convergent-type evolution with other NDM-1 producing strains. The modelled structure exhibited α-ß-α barrel-type domain along with Zn metallo-ß-lactamase N-terminal domain. Compounds belonging to cephalosporins (relatively resistant to ß-lactamase) and other antibiotics ceftaroline, ceftobiprole, piperacillin, penamecillin, azidocillin, cefonicid, tigecycline and colistin have exhibited better binding affinity with the modelled NDM-1.
Palavras-chave
NDM1 evolution; NDM1 resistance; NDM1 structure; alphabetaalpha barrel; antibiotics; azidocillin; betalactamase enzymes; carbapenems; cefonicid; ceftaroline; ceftobiprole; cephalosporins; cephamycins; colistin; modelling; penamecillin; penicillin; piperacillin; threading; tigecycline; virtual screening
Texto completo:
1
Base de dados:
MEDLINE
Assunto principal:
Beta-Lactamases
/
Desenho de Fármacos
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Evolução Molecular
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Avaliação Pré-Clínica de Medicamentos
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Antibacterianos
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Modelos Químicos
Tipo de estudo:
Diagnostic_studies
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Screening_studies
Idioma:
En
Ano de publicação:
2014
Tipo de documento:
Article