Synthesis and biologic evaluation of substituted 5-methyl-2-phenyl-1H-pyrazol-3(2H)-one derivatives as selective COX-2 inhibitors: molecular docking study

Chem Biol Drug Des. 2014 Oct;84(4):409-19. doi: 10.1111/cbdd.12324. Epub 2014 Jun 5.

Abstract

The present study reported the synthesis and biologic evaluation of new pyrazolone derivatives for COX-2 inhibitory activities and investigated in vivo for their anti-inflammatory activities using carrageenan-induced rat paw edema model as well as in vitro using HRBC membrane stabilization and protein denaturation method. Eight derivatives showed pronounced COX-2 inhibition, and 5a, 5d, and 5f exhibited the highest COX-2 inhibition. The derivatives were further evaluated for antioxidant activity wherein 5a and 5b showed potent free radical-scavenging activity against DPPH, nitric oxide, and hydrogen peroxide radicals. Molecular docking study revealed the binding orientations of pyrazolone derivatives into the active sites of COX-2 and thereby helps to design the potent inhibitors.

Keywords: anti-inflammatory; antioxidants; molecular docking; pyrazolone.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Animals
  • Anti-Inflammatory Agents / chemical synthesis*
  • Anti-Inflammatory Agents / pharmacology
  • Anti-Inflammatory Agents / therapeutic use
  • Antioxidants / chemistry
  • Binding Sites
  • Carrageenan / toxicity
  • Catalytic Domain
  • Cyclooxygenase 1 / chemistry
  • Cyclooxygenase 1 / metabolism
  • Cyclooxygenase 2 / chemistry*
  • Cyclooxygenase 2 / metabolism
  • Cyclooxygenase 2 Inhibitors / chemical synthesis*
  • Cyclooxygenase 2 Inhibitors / pharmacology
  • Cyclooxygenase 2 Inhibitors / therapeutic use
  • Edema / chemically induced
  • Edema / drug therapy
  • Erythrocytes / cytology
  • Erythrocytes / drug effects
  • Hemolysis / drug effects
  • Male
  • Molecular Docking Simulation
  • Nitric Oxide / chemistry
  • Pyrazolones / chemistry*
  • Pyrazolones / pharmacology
  • Pyrazolones / therapeutic use
  • Rats
  • Rats, Sprague-Dawley

Substances

  • Anti-Inflammatory Agents
  • Antioxidants
  • Cyclooxygenase 2 Inhibitors
  • Pyrazolones
  • Nitric Oxide
  • Carrageenan
  • Cyclooxygenase 1
  • Cyclooxygenase 2