title: Molecular simulations probing Kushecarpin A as a new lipoxygenase inhibitor.
abstract: Zizyphus oxyphylla Edgew is used in Pakistan as a folk medicinal remedy for inflammatory conditions, pains especially rheumatic pain, fevers, allergy and diabetes. The aim of the current study was to scientifically validate the folk use of Z. oxyphylla Edgew by using the isolated compound in vitro and in vivo levels. Kushecarpin A was isolated from ethyl acetate fraction of the plant crude extract. Molecular docking simulations predicted Kushecarpin A as a potential new lipoxygenase (LOX) inhibitor. Kushecarpin A showed significant lipoxygenase inhibition (IC(50): 7.2 ± 0.02 μM) thus validated computational prediction. It also exhibited significant and highly significant inhibition (p < 0.05 and p < 0.01) of carrageenan-induced hind paw oedema at the doses of 5, 10 and 20 mg/kg. Kushecarpin A seems to be a potentially new anti-inflammatory compound responsible for anti-inflammatory activities of Z. oxyphylla Edgew. In vitro and in vivo anti-inflammatory inflammatory activities were found in good agreement with the folk medicinal use of Z. oxyphylla Edgew in inflammatory disorders.
authors.affiliation: Department of Pharmacy, University of Peshawar, 25120 Pakistan.
authors.forename: Muhammad
authors.initials: M
authors.lastname: Nisar
authors.forename: Waqar Ahmad
authors.initials: WA
authors.lastname: Kaleem
authors.forename: Inamullah
authors.initials: I
authors.lastname: Khan
authors.forename: Achyut
authors.initials: A
authors.lastname: Adhikari
authors.forename: Nematullah
authors.initials: N
authors.lastname: Khan
authors.forename: Muhammad Raza
authors.initials: MR
authors.lastname: Shah
authors.forename: Ihsan Ali
authors.initials: IA
authors.lastname: Khan
authors.forename: Mughal
authors.initials: M
authors.lastname: Qayum
authors.lastname: Samiullah
authors.forename: Muhammad
authors.initials: M
authors.lastname: Ismail
authors.forename: Akhter
authors.initials: A
authors.lastname: Aman
mesh_terms: D000818:Animals; D003198:Computer Simulation; D004487:Edema / Q000188:drug therapy* / Q000378:metabolism; D006576:Heterocyclic Compounds, 4 or More Rings / Q000302:isolation & purification / Q000494:pharmacology / Q000627:therapeutic use*; D008084:Lipoxygenase / Q000378:metabolism*; D016859:Lipoxygenase Inhibitors / Q000302:isolation & purification / Q000494:pharmacology / Q000627:therapeutic use*; D010154:Pakistan; D008517:Phytotherapy; D035261:Plant Components, Aerial; D010936:Plant Extracts / Q000737:chemistry / Q000494:pharmacology / Q000627:therapeutic use*; D051381:Rats; D031957:Ziziphus / Q000737:chemistry*
chemical_list: D006576:Heterocyclic Compounds, 4 or More Rings; D016859:Lipoxygenase Inhibitors; D010936:Plant Extracts; C570379:kushecarpin A; D008084:Lipoxygenase