Biological Evaluation and Docking Analysis of Daturaolone as Potential Cyclooxygenase Inhibitor

曼陀罗酮作为潜在环氧合酶抑制剂的生物学评价及对接分析

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作者:Abdur Rauf, Francesco Maione, Ghias Uddin, Muslim Raza, Bina S Siddiqui, Naveed Muhammad, Syed Uzair Ali Shah, Haroon Khan, Vincenzo De Feo, Nicola Mascolo

Abstract

This study deals with the isolation of the active constituent(s) from a methanolic extract of Pistacia integerrima J. L. Stewart barks and it was also oriented to evaluate the in vivo and in silico anti-inflammatory activity. By NMR and crystallography techniques, we have isolated a triterpenoid identified as daturaolone (compound 1). This compound showed in vivo a significant and dose dependent (1-30 mg/kg) anti-inflammatory activity on carrageenan-induced mouse paw oedema (ED50 = 10.1 mg/kg) and on acetic acid-induced writhing responses in mice (ED50 = 13.8 mg/kg). In the in vivo experiments, the effect of tested compound was also evaluated in presence of the reference drug diclofenac (1-30 mg/kg). Moreover, in silico analysis of receptor ligand complex shows that compound 1 interacts with cyclooxygenases (COXs) binding sites displaying an interesting interaction with COX-1. These findings suggest that compound 1 isolated from P. integerrima possesses in vivo anti-inflammatory and antinociceptive potentials, which are supported in silico by an interaction with COXs receptors.

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