[Screening of new HIV inhibitors based on the database of traditional Chinese medicine].
OBJECTIVE
To report the preliminary result of the HIV inhibitor screening based on cheminformatics tools and the traditional Chinese medicine database.


METHODS
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.


RESULTS
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.


CONCLUSIONS
Our results could be very helpful when we modify leucovorin or design new inhibitors against HIV.
Gao
Wei-na
WN
Institute of Bioinformatics and Drug Discovery, Tianjin Normal University, China.
Li
Yun
Y
Zhang
Rui
R
Gao
Hui
H
Xu
Wei-ren
WR
Li
Ai-xiu
AX
Du
Qi-shi
QS
Zhang
Xin
X
Wei
Dong-qing
DQ
D019380:Anti-HIV Agents / Q000737:chemistry*; D016208:Databases, Factual; D015195:Drug Design; D004353:Drug Evaluation, Preclinical / Q000379:methods; D016333:HIV Protease / Q000737:chemistry*; D017320:HIV Protease Inhibitors / Q000737:chemistry*; D002955:Leucovorin / Q000737:chemistry; D008024:Ligands; D008516:Medicine, Chinese Traditional; D008958:Models, Molecular; D008968:Molecular Conformation; D019258:Saquinavir / Q000737:chemistry
D019380:Anti-HIV Agents; D017320:HIV Protease Inhibitors; D008024:Ligands; D016333:HIV Protease; D019258:Saquinavir; D002955:Leucovorin