title: [Screening of new HIV inhibitors based on the database of traditional Chinese medicine].
abstract: 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.
authors.affiliation: Institute of Bioinformatics and Drug Discovery, Tianjin Normal University, China.
authors.forename: Wei-na
authors.initials: WN
authors.lastname: Gao
authors.forename: Yun
authors.initials: Y
authors.lastname: Li
authors.forename: Rui
authors.initials: R
authors.lastname: Zhang
authors.forename: Hui
authors.initials: H
authors.lastname: Gao
authors.forename: Wei-ren
authors.initials: WR
authors.lastname: Xu
authors.forename: Ai-xiu
authors.initials: AX
authors.lastname: Li
authors.forename: Qi-shi
authors.initials: QS
authors.lastname: Du
authors.forename: Xin
authors.initials: X
authors.lastname: Zhang
authors.forename: Dong-qing
authors.initials: DQ
authors.lastname: Wei
mesh_terms: 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
chemical_list: D019380:Anti-HIV Agents; D017320:HIV Protease Inhibitors; D008024:Ligands; D016333:HIV Protease; D019258:Saquinavir; D002955:Leucovorin