Journal of Structural Chemistry

, Volume 48, Issue 1, pp 155–160

Modeling of drug molecule orientation within a receptor cavity in the BiS algorithm framework

  • V. A. Potemkin
  • M. A. Grishina
  • E. V. Bartashevich
Open Access
Article

Abstract

The BiS algorithm is suggested for modeling the drug molecule orientation within a receptor cavity. It is based on the assumption of complementarity of the field created by biologically active compounds and the field of the responsive receptor. The comparison of predicted orientations of various biologically active compounds on the relevant receptors with the data of X-ray structural studies (Protein Data Bank) reveals that the results obtained with this approach surpasses those reported in the literature. The suggested technique made it possible to elucidate the details of the action mechanism of DNA antimetabolites, dihydrofolate reductase inhibitors. The dependence of the activity on the structural parameters of “ligand-receptor” complexes is determined.

Keywords

biological activity 3D QSAR approach structures of receptor-ligand complexes guest-host 

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Copyright information

© Springer Science+Business Media, Inc. 2007

Authors and Affiliations

  • V. A. Potemkin
    • 1
  • M. A. Grishina
    • 1
  • E. V. Bartashevich
    • 1
  1. 1.Chelyabinsk State UniversityChelyabinsk

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