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>