Chemoinformatic Analysis of Selected Cacalolides from Psacalium decompositum (A. Gray) H. Rob. & Brettell and Psacalium peltatum (Kunth) Cass. and Their Effects on FcεRI-Dependent Degranulation in Mast Cells.

Cacalolides are a kind of sesquiterpenoids natural compounds synthesized by Psacalium decompositum (A. Gray) H. Rob. & Brettell or Psacalium peltatum (Kunth) Cass. Antioxidant and hypoglycemic effects have been found for cacalolides such as cacalol, cacalone or maturine, however, their effects on inflammatory processes are still largely unclear. The main aim of this study was to investigate the biological activities of secondary metabolites from P. decompositum and P. peltatum through two approaches: (1) chemoinformatic and toxicoinformatic analysis based on ethnopharmacologic background; and (2) the evaluation of their potential anti-inflammatory/anti-allergic effects in bone marrow-derived mast cells by IgE/antigen complexes. The bioinformatics properties of the compounds: cacalol; cacalone; cacalol acetate and maturin acetate were evaluated through Osiris DataWarrior software and Molinspiration and PROTOX server. In vitro studies were performed to test the ability of these four compounds to inhibit antigen-dependent degranulation and intracellular calcium mobilization, as well as the production of reactive oxygen species in bone marrow-derived mast cells. Our findings showed that cacalol displayed better bioinformatics properties, also exhibited a potent inhibitory activity on IgE/antigen-dependent degranulation and significantly reduced the intracellular calcium mobilization on mast cells. These data suggested that cacalol could reduce the negative effects of the mast cell-dependent inflammatory process.

Antioxidant activity of Heterotheca inuloides extracts and of some of its metabolites.

Arnica (Heterotheca inuloides) is a widely used medicinal plant in México; it has been recognized as anti-inflammatory, analgesic, cytotoxic, scavenger of superoxide anion and also as a preventive of lipid peroxidation. In vivo studies have demonstrated a hepatoprotective action of the methanolic extract of this plant as well as of quercetin, one of its main components, and the evidence obtained pointed out to an antioxidant mechanism. In this work, we focused on the free radical scavenging capacity of acetonic and methanolic extracts of H. inuloides in comparison with reference compounds. The two extracts were 2-12 times more effective (IC50, microg/mL) than the reference compounds to cope with the following radicals or molecules tested: 2,2'-azinobis-(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS(+)), 2,2-diphenyl-1-picrylhydrazyl (DPPH), peroxynitrite (ONOO(-)), superoxide (O2(-)), singlet oxygen ((1)O(2)), hypochlorous acid (HOCl), hydrogen peroxide (H2O2), hydroxyl (OH). Additionally, five secondary metabolites isolated from the methanolic extract displayed potent concentration-dependent antioxidant effects against reactive oxygen species produced in vitro (IC50 values in the range of 0.018-4.31mg/mL). d-Chiro-inositol showed the higher antioxidant effect against O2(-), H2O2 and OH while spinasterol and quercetin were the most active against (1)O(2) and ONOO(-), respectively. The antioxidant properties of the extracts and metabolites tested partially support the wide use of this plant in traditional medicine.