[Screening of new HIV inhibitors based on the database of traditional Chinese medicine]
Wei-na Gao1, Yun Li, Rui Zhang
1Institute of Bioinformatics and Drug Discovery, Tianjin Normal University, China.
Aim:
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.
Conclusion:
Our results could be very helpful when we modify leucovorin or design new inhibitors against HIV.