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Impact of volatile organic compounds on chromium containing atmospheric particulate: insights from molecular dynamics simulations.

ABSTRACT: The effect of volatile organic compounds (VOCs) on chromium-containing atmospheric particles remains obscured because of difficulties in experimental measurements. Moreover, several ambiguities exist in the literature related to accurate measurements of atmospheric chromium concentration to evaluate its toxicity. We investigated the interaction energies and diffusivity for several VOCs in chromium (III)-containing atmospheric particles using classical molecular dynamics simulations. We analyzed xylene, toluene, ascorbic acid, carbon tetrachloride, styrene, methyl ethyl ketone, naphthalene, and anthracene in Cr(III) solutions, with and without air, to compare their effects on solution chemistry. The interaction energy between Cr(III) and water changed from 48 to 180% for different VOCs, with the highest change with anthracene and the lowest change with naphthalene. The results revealed no direct interactions between Cr(III) particles and the analyzed volatile organic compounds, except ascorbic acid. Interactions of Cr(III) and ascorbic acid differ significantly between the solution phase and the particulate phase. The diffusion of Cr(III) and all the VOCs also were observed in a similar order of magnitude (~?10^-5 cm²/s). The results can further assist in exploring the variation in chromium chemistry and reaction rates in the atmospheric particles in the presence of VOCs.

SUBMITTER: Shah D

PROVIDER: S-EPMC7567111 | biostudies-literature | 2020 Oct

REPOSITORIES: biostudies-literature

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Impact of volatile organic compounds on chromium containing atmospheric particulate: insights from molecular dynamics simulations.

Shah Dhawal D Karibayev Mirat M Adotey Enoch Kwasi EK Amouei Torkmahalleh Mehdi M

Scientific reports 20201015 1

The effect of volatile organic compounds (VOCs) on chromium-containing atmospheric particles remains obscured because of difficulties in experimental measurements. Moreover, several ambiguities exist in the literature related to accurate measurements of atmospheric chromium concentration to evaluate its toxicity. We investigated the interaction energies and diffusivity for several VOCs in chromium (III)-containing atmospheric particles using classical molecular dynamics simulations. We analyzed ...[more]

PMID: 33060789

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Project description:Adaptation to environmental perturbations requires living systems to coordinately regulate signaling pathways, gene expression, and metabolism. To better understand the mechanisms underlying adaptation, the regulatory nodes within networks must be elucidated. Here, ARO8-2 (which encodes an aminotransferase), PDC (which encodes a decarboxylase), and STR3 (which encodes a demethiolase) were identified as key genes involved in the catabolism of methionine in the mycoparasitic fungus Clonostachys rosea, isolated from Tuber melanosporum ascocarps. Exogenous Met induced the transcription of ARO8-2 and PDC but repressed the transcription of STR3, which is controlled by the putative MSN2 and GLN3 binding sites responding to nitrogen catabolite repression. Met and its structural derivatives function as glutamine synthetase inhibitors, resulting in the downregulation of STR3 expression. The putative GLN3 binding site was necessary for STR3 downregulation. In Saccharomyces cerevisiae, Met and its structural derivatives also triggered downregulation of demethiolase gene expression. Altogether, the results indicated that exogenous Met triggered nitrogen catabolite repression, which stimulated the Ehrlich pathway and negatively regulated the demethiolation pathway via the methionine sulfoximine-responsive regulatory pathway. This finding revealed the regulatory nodes within the networks controlling the catabolism of Met into volatile organic sulfur-containing compounds, thereby enhancing our understanding of adaptation.IMPORTANCE Methionine shuttles organic nitrogen and plays a central role in nitrogen metabolism. Exogenous Met strongly induces the expression of ARO8-2 and PDC, represses the expression of STR3, and generates volatile organic sulfur-containing compounds via the Ehrlich and demethiolation pathways. In this study, we used genetic, bioinformatic, and metabolite-based analyses to confirm that transcriptional control of the aminotransferase gene ARO8-2, the decarboxylase gene PDC, and the demethiolase gene STR3 modulates Met catabolism into volatile organic sulfur-containing compounds. Importantly, we found that, in addition to the Ehrlich pathway, the demethiolation pathway was regulated by a nitrogen catabolite repression-sensitive regulatory pathway that controlled the transcription of genes required to catabolize poor nitrogen sources. This work significantly advances our understanding of nitrogen catabolite repression-sensitive transcriptional regulation of sulfur-containing amino acid catabolism and provides a basis for engineering Met catabolism pathways for the production of fuel and valuable flavor alcohols.

Dataset Information

Impact of volatile organic compounds on chromium containing atmospheric particulate: insights from molecular dynamics simulations.

Publications

Impact of volatile organic compounds on chromium containing atmospheric particulate: insights from molecular dynamics simulations.

Similar Datasets

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