Molecular docking of taraxerol acetate as a new COX inhibitor

Ubaid Ur Rehman,Inamullah Khan,Mudasser Ahmed Khan,- Ishtiaq Ishtiaq,Muhammad Raza Shah,Jasmin Shah

doi:10.3329/bjp.v8i2.14167

Abstract

Cycloxygenase inhibitors are one of the main class of therapeutic agents for management of inflammation. New COX inhibitors are discovered from natural and synthetic sources. In the current investigation taraxerol acetate have been discovered as a new COX inhibitor. Taraxerol acetate showed considerable inhibitory activity against both COX-1 (IC50: 116.3 ± 0.03 ?M) and COX-2 (IC50: 94.7 ± 0.02 ?M) enzymes using in-vitro enzyme inhibition assay. Molecular docking revealed significant interactions of taraxerol acetate with the important amino acid residues surrounding the inhibitor in binding pocket of COX-2 enzyme. This study indicate potential of taraxerol acetate to be further explored and modified as a new lead compound for better management of inflammatory conditions via targeting COX enzymes.

Highlights

Cycloxygenases (COX) are involved in biosynthesis of prostaglandins (PGs) as major cytokines playing critical role in inflammations
The aerial parts of A. roxburghiana were collected from the University campus of Hazara University Mansehra, Pakistan
Preliminary fractionation of the crude extract was done by suspending the crude extract in water and extraction using solvents of increasing polarity: Hexane, chloroform, ethyl acetate and n-butanol

Summary

Introduction

Cycloxygenases (COX) are involved in biosynthesis of prostaglandins (PGs) as major cytokines playing critical role in inflammations. The aerial parts (green stems with leaves) of A. roxburghiana were collected from the University campus of Hazara University Mansehra, Pakistan. Ted voucher specimen (no 3486) was deposited at the Herbarium of Hazara University, Mansehra Pakistan. The plant materials were shade dried and ground into powder.

Results

Conclusion