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
in Zh
| WPRIM
| ID: wpr-271467
Responsible library:
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>
Full text:
1
Index:
WPRIM
Main subject:
Drug Design
/
Models, Molecular
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Chemistry
/
Leucovorin
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Databases, Factual
/
HIV Protease
/
HIV Protease Inhibitors
/
Saquinavir
/
Anti-HIV Agents
/
Drug Evaluation, Preclinical
Type of study:
Diagnostic_studies
/
Prognostic_studies
/
Screening_studies
Language:
Zh
Journal:
Acta Pharmaceutica Sinica
Year:
2006
Type:
Article