Essential oil components interacting with insect odorant-binding proteins: a molecular modelling approach.

Essential oils (EOs) are natural products currently used to control arthropods, and their interaction with insect odorant-binding proteins (OBPs) is fundamental for the discovery of new repellents. This in silico study aimed to predict the potential of EO components to interact with odorant proteins. A total of 684 EO components from PubChem were docked against 23 odorant binding proteins from Protein Data Bank using AutoDock Vina. The ligands and proteins were optimized using Gaussian 09 and Sybyl-X 2.0, respectively. The nature of the protein-ligand interactions was characterized using LigandScout 4.0, and visualization of the binding mode in selected complexes was carried out by Pymol. Additionally, complexes with the best binding energy in molecular docking were subjected to 500 ns molecular dynamics simulations using Gromacs. The best binding affinity values were obtained for the 1DQE-ferutidine (-11 kcal/mol) and 2WCH-kaurene (-11.2 kcal/mol) complexes. Both are natural ligands that dock onto those proteins at the same binding site as DEET, a well-known insect repellent. This study identifies kaurene and ferutidine as possible candidates for natural insect repellents, offering a potential alternative to synthetic chemicals like DEET.

Oxidative stress and alterations in the expression of genes related to inflammation, DNA damage, and metal exposure in lung cells exposed to a hydroethanolic coal dust extract.

BACKGROUND: Open cast mining is well known as a concerning source of environmental and public health problems. This work aimed to obtain a hydroethanolic coal dust extract (≤ 38 µm) and to characterize its composition with particular regard to content of organic compounds by GC/MS, as well as describe its toxicity in vitro on Calu-1 after exposure to several concentrations (0-500 µg/mL). MATERIALS AND RESULTS: Cytotoxicity was measured with MTT assay and DCFH-DA probe was employed to estimate the amount of reactive oxygen species (ROS) in Calu-1 cells. RT-PCR was employed to quantify relative expression of genes associated with inflammation, oxidative stress, as well as metals, and lipid metabolism. Seventeen organic compounds were identified in the extract, highlighting undecane, dodecane, pentadecane and benzo[a]anthracene, 6,12-dimethyl-1,2,3,4-tetrahydro-. Cytotoxicity test showed a decrease trend in the cell viability after 24 h hours from the concentration of 62.5 µg/mL. Further, the extract raised intracellular ROS when compared with control. Expression levels of CYP1A1, IL-8, IL-6, MT1X, and NQO1 were up-regulated when cells were exposed to 125 µg/mL of coal dust, whereas PPAR-α was down-regulated, likely involving aryl hydrocarbon receptor regulation. CONCLUSIONS: In short, this study shows that despite hydroethanolic coal dust extract is not cytotoxic to Calu-1 cells, it produces an elevation of intracellular ROS and alters the expression in marker genes of oxidative stress, inflammation, metal transport, xenobiotic and lipid metabolism. These findings suggest that chemicals present in coal dust are biologically active and may interfere key biochemical process in the living organisms.

Toxicological effects of bituminous coal dust on the earthworm Eisenia fetida (Oligochaeta: Lumbricidae).

The exploitation of coal is an important resource to generate energy worldwide. However, during the processes of coal extraction, transport, and cargo, dust particles are released into the environment. The aim of this study was to determine the toxicological effects of bituminous coal dust (<38 µm), obtained from a sample collected in a coal mine in Colombia, on the annelid Eisenia fetida. The earthworm culture was standardized under laboratory conditions to evaluate mortality, as well as morphological, physiological and histological changes using concentrations varying from 1 to 4% w/w coal dust in artificial soil, after 7, 14, and 28 days of exposure. In addition, an avoidance assay was carried out after 48-h treatment. Histopathological analysis was performed at the end of the experiment. After the sub-chronic exposure, an increase in mortality was observed at the highest coal dust concentration compared to the untreated group. Alterations in morphology and physiology of the exposed annelids were mostly evidenced at the greatest tested concentrations (3-4%) and exposure times (≥14 days). Changes included loss of weight and color, abundant mucus production, constriction, peeling of the epidermis, clitellum involution, violent movements and lethargy. Avoidance of coal dust-polluted soil followed a concentration-response relationship. Histopathological findings revealed changes on the cuticle, as well as in the circular and longitudinal muscle layers in animals living in soils containing 3 and 4% coal particles. In short, E. fetida exposed to coal dust experienced several pathological changes, suggesting that this pollutant may induce population problems in macroinvertebrates present in coal mining areas.