A priori molecular descriptors in QSAR: a case of HIV-1 protease inhibitors. II. Molecular graphics and modeling

J Mol Graph Model. 2003 Jun;21(6):499-515. doi: 10.1016/S1093-3263(02)00202-4.

Abstract

Molecular graphics and modeling methods illustrated the chemical background of the a priori approach from part I, and visualized steric and electronic enzyme-inhibitor relationships at qualitative and quantitative level for 34 and its derivatives. The enzyme-inhibitor electron density overlap occurs at 1.5-5.5A cut-off distance, beyond van der Waals radii. Derivatives of 34 exhibit linear relationships between biological activity, molecular size and number of intermolecular interactions.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Binding Sites
  • HIV Protease / chemistry
  • HIV Protease / metabolism
  • HIV Protease Inhibitors / chemistry*
  • HIV Protease Inhibitors / metabolism
  • HIV-1 / enzymology*
  • Models, Molecular*
  • Protein Structure, Tertiary
  • Quantitative Structure-Activity Relationship*

Substances

  • HIV Protease Inhibitors
  • HIV Protease