title: Biological Evaluation and Docking Analysis of Daturaolone as Potential Cyclooxygenase Inhibitor.
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.
authors.affiliation: Department of Geology, University of Swabi, Khyber Pakhtunkhwa, Anbar 23561, Pakistan.
authors.forename: Abdur
authors.initials: A
authors.lastname: Rauf
authors.affiliation: Department of Pharmacy, University of Naples Federico II, 80131 Naples, Italy.
authors.forename: Francesco
authors.initials: F
authors.lastname: Maione
authors.affiliation: Institute of Chemical Sciences, University of Peshawar, Peshawar 25120, Pakistan.
authors.forename: Ghias
authors.initials: G
authors.lastname: Uddin
authors.affiliation: Institute of Chemical Sciences, University of Peshawar, Peshawar 25120, Pakistan.
authors.forename: Muslim
authors.initials: M
authors.lastname: Raza
authors.affiliation: H.E.J. Research Institute of Chemistry, International Center for Chemical and Biological Sciences, University of Karachi, Karachi 75270, Pakistan.
authors.forename: Bina S
authors.initials: BS
authors.lastname: Siddiqui
authors.affiliation: Department of Pharmacy, Abdul Wali Khan University Mardan, Mardan 23200, Pakistan.
authors.forename: Naveed
authors.initials: N
authors.lastname: Muhammad
authors.affiliation: H.E.J. Research Institute of Chemistry, International Center for Chemical and Biological Sciences, University of Karachi, Karachi 75270, Pakistan.
authors.forename: Syed Uzair Ali
authors.initials: SU
authors.lastname: Shah
authors.affiliation: Department of Pharmacy, Abdul Wali Khan University Mardan, Mardan 23200, Pakistan.
authors.forename: Haroon
authors.initials: H
authors.lastname: Khan
authors.affiliation: Department of Pharmacy, University of Salerno, Fisciano, 84084 Salerno, Italy.
authors.forename: Vincenzo
authors.identifier: 0000-0002-1070-3207
authors.initials: V
authors.lastname: De Feo
authors.affiliation: Department of Pharmacy, University of Naples Federico II, 80131 Naples, Italy.
authors.forename: Nicola
authors.initials: N
authors.lastname: Mascolo