[Screening of new HIV inhibitors based on the database of traditional Chinese medicine]

Yao Xue Xue Bao. 2006 Mar;41(3):241-6.
[Article in Chinese]

Abstract

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.

Publication types

  • English Abstract
  • Research Support, Non-U.S. Gov't

MeSH terms

  • Anti-HIV Agents / chemistry*
  • Databases, Factual
  • Drug Design*
  • Drug Evaluation, Preclinical / methods
  • HIV Protease / chemistry*
  • HIV Protease Inhibitors / chemistry*
  • Leucovorin / chemistry
  • Ligands
  • Medicine, Chinese Traditional*
  • Models, Molecular
  • Molecular Conformation
  • Saquinavir / chemistry

Substances

  • Anti-HIV Agents
  • HIV Protease Inhibitors
  • Ligands
  • HIV Protease
  • Saquinavir
  • Leucovorin