Screening of new HIV inhibitors based on the database of traditional Chinese medicine / 药学学报
Acta Pharmaceutica Sinica
;
(12): 241-246, 2006.
Artigo
em Chinês
| WPRIM
| ID: wpr-271467
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:
DisponíveL
Índice:
WPRIM (Pacífico Ocidental)
Assunto principal:
Desenho de Fármacos
/
Modelos Moleculares
/
Química
/
Leucovorina
/
Bases de Dados Factuais
/
Protease de HIV
/
Inibidores da Protease de HIV
/
Saquinavir
/
Fármacos Anti-HIV
/
Avaliação Pré-Clínica de Medicamentos
Tipo de estudo:
Estudo diagnóstico
/
Estudo prognóstico
/
Estudo de rastreamento
Idioma:
Chinês
Revista:
Acta Pharmaceutica Sinica
Ano de publicação:
2006
Tipo de documento:
Artigo
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