Antiviral drug design: computational analyses of the effects of the L100I mutation for HIV-RT on the binding of NNRTIs

Bioorg Med Chem Lett. 2001 Nov 5;11(21):2799-802. doi: 10.1016/s0960-894x(01)00510-8.

Abstract

Monte Carlo/free energy perturbation (MC/FEP) calculations were used to evaluate the binding free energy change for HIV-RT/inhibitor complexes upon L100I mutation. Inhibitor size and flexibility adjacent to hydrogen-bonding sites are evident as important considerations for antiviral drug design.

Publication types

  • Research Support, U.S. Gov't, P.H.S.

MeSH terms

  • Drug Design
  • HIV Reverse Transcriptase / antagonists & inhibitors
  • HIV Reverse Transcriptase / genetics*
  • HIV Reverse Transcriptase / metabolism
  • Models, Molecular
  • Mutation*
  • Reverse Transcriptase Inhibitors / chemical synthesis*
  • Reverse Transcriptase Inhibitors / chemistry
  • Reverse Transcriptase Inhibitors / metabolism

Substances

  • Reverse Transcriptase Inhibitors
  • HIV Reverse Transcriptase