New in silico and conventional in vitro approaches to advance HIV drug discovery and design

Expert Opin Drug Discov. 2013 Jan;8(1):83-92. doi: 10.1517/17460441.2013.741118. Epub 2012 Nov 20.


Introduction: Recently, the new concept of the long-range intermolecular interactions in biological systems has been proposed. Combined use of molecular modeling techniques and the screening techniques based on the long-range interaction concept could significantly improve and accelerate discovery of new HIV drugs. However, any hit identified in silico needs to be characterized with respect to its biological target by enzymatic studies. Combined use of the in silico screening and the enzymatic studies allows an efficient selection of new anti-HIV drugs.

Areas covered: The focus of this article is on the in silico screening of molecular libraries for candidate new HIV drugs, which is based on the molecular descriptors determining the long-range interaction between the drugs and their therapeutic target. This article also reviews the techniques for enzyme kinetic studies which are required for optimization of in silico selected candidate anti-HIV drugs.

Expert opinion: The novel approach of combining in silico screening techniques with enzymatic studies enables the accurate measurement of the quantitative descriptors of ligand-enzyme interactions. This novel method is a powerful tool for new anti-HIV drug discovery which can also reduce the drug development costs.

Publication types

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

MeSH terms

  • Animals
  • Anti-HIV Agents / chemical synthesis
  • Anti-HIV Agents / chemistry*
  • Anti-HIV Agents / therapeutic use*
  • Computer Simulation / trends*
  • Drug Design*
  • Drug Discovery / methods
  • Drug Discovery / trends*
  • HIV Infections / drug therapy
  • HIV Infections / enzymology
  • Humans


  • Anti-HIV Agents