Abstract: AimTo report the preliminary result of the HIV inhibitor screening based on cheminformatics tools and the traditional Chinese medicine database. MethodsDatabase 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. ResultsThe 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. ConclusionOur results could be very helpful when we modify leucovorin or design new inhibitors against HIV.