Estimation of binding affinities for celecoxib analogues with COX-2 via Monte Carlo-extended linear response

Bioorg Med Chem Lett. 2002 Feb 11;12(3):267-70. doi: 10.1016/s0960-894x(01)00825-3.

Abstract

Monte Carlo (MC)-extended linear response (ELR) calculations have been used for prediction of binding affinities of celecoxib analogues with the COX-2 enzyme. Three physically motivated descriptors from the MC simulations were used in a regression equation to fit 45 experimental activities with r(2)=0.71 and q(2)=0.68. The ELR approach provides a promising screen for optimization of enzyme inhibitors.

Publication types

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

MeSH terms

  • Algorithms
  • Celecoxib
  • Combinatorial Chemistry Techniques
  • Cyclooxygenase 2
  • Cyclooxygenase 2 Inhibitors
  • Cyclooxygenase Inhibitors / chemical synthesis
  • Cyclooxygenase Inhibitors / chemistry*
  • Cyclooxygenase Inhibitors / pharmacology*
  • Electrochemistry
  • Isoenzymes / metabolism*
  • Linear Models
  • Models, Chemical
  • Monte Carlo Method
  • Prostaglandin-Endoperoxide Synthases / metabolism*
  • Pyrazoles
  • Structure-Activity Relationship
  • Sulfonamides / chemistry*
  • Sulfonamides / pharmacology*

Substances

  • Cyclooxygenase 2 Inhibitors
  • Cyclooxygenase Inhibitors
  • Isoenzymes
  • Pyrazoles
  • Sulfonamides
  • Cyclooxygenase 2
  • Prostaglandin-Endoperoxide Synthases
  • Celecoxib