Screening of new HIV inhibitors based on the database of traditional Chinese medicine / 药学学报
Acta Pharmaceutica Sinica
; (12): 241-246, 2006.
Article
em Zh
| WPRIM
| ID: wpr-271467
Biblioteca responsável:
WPRO
ABSTRACT
<p><b>AIM</b>To report the preliminary result of the HIV inhibitor screening based on cheminformatics tools and the traditional Chinese medicine database.</p><p><b>METHODS</b>Database search was carried out with saquinavir molecule as a template, further screening was made with docking. Detailed studies using molecular dynamics simulation of 50 ps and 200 ps were made with respect to a potential leading compound, leucovorin.</p><p><b>RESULTS</b>The leucovorin molecule distinguished from other molecules as a potential drug candidate and is subject to extensive studies. The bonding profile and energy were calculated with MD simulations.</p><p><b>CONCLUSION</b>Our results could be very helpful when we modify leucovorin or design new inhibitors against HIV.</p>
Texto completo:
1
Base de dados:
WPRIM
Assunto principal:
Desenho de Fármacos
/
Modelos Moleculares
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Química
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Leucovorina
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Bases de Dados Factuais
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Protease de HIV
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Inibidores da Protease de HIV
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Saquinavir
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Fármacos Anti-HIV
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Avaliação Pré-Clínica de Medicamentos
Tipo de estudo:
Diagnostic_studies
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Prognostic_studies
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Screening_studies
Idioma:
Zh
Revista:
Acta Pharmaceutica Sinica
Ano de publicação:
2006
Tipo de documento:
Article