International Journal of Environmental Research and Public Health

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Dear Colleagues,

In recent decades, we have witnessed the remarkable evolution of molecular tools in Life Science research, with an emphasis on high-throughput and “omics” methodologies. Ecotoxicologists and environmental toxicologists have contributed to significant methodological advances, in large part due to the obstacles and challenges of surveying nonconventional biological models. It is now acknowledged that Environmental Risk Assessment (ERA) should evolve beyond traditional single-endpoint and biomarker approaches directed at specific biogeographical scenarios to integrative strategies that enable modeling and forecasting. Similarly, there is growing awareness of the need for certifiable quantification of toxicants in the environment and living tissue as a means of properly establishing causation in a changing world where humans and wildlife are exposed to an increasing range of pollutants.

Understanding how the networks of genes and the products of their expression are modulated by exposure is paramount to devise toxicological mechanisms and understand downstream pathophysiological effects. In this respect, “omics” and other state-of-the-art approaches are needed to build qualitative and, preferably, quantitative models. Herein, I call for the participation of fellow toxicologists, ecotoxicologists, and environmental toxicologists developing their research with the support of molecular tools, in vivo, in vitro, and even in silico for the purpose of ERA for any class of pollutants, from metals to nanomaterials and compounds of emerging concern or their mixtures. High-quality original research articles combining toxicokinetics and molecular toxicodynamics reaching out to a broad international audience, as well as review papers focusing on methods and future perspectives, are welcome.

Dr. Pedro M. Costa
Guest Editor

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Keywords

system biology
molecular toxicology
gene expression
transcriptomics, proteomics
epigenomics
metabolomics
bioinformatics
pollution
environment

Published Papers (2 papers)

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Research

31 pages, 6514 KiB

Open AccessArticle

In Silico Insights on the Pro-Inflammatory Potential of Polycyclic Aromatic Hydrocarbons and the Prospective Anti-Inflammatory Capacity of Andrographis paniculata Phytocompounds

by Trixia Julaton, Aibelou Taclendo, Glenn Oyong, Ofelia Rempillo, Maria Cecilia Galvez and Edgar Vallar

Int. J. Environ. Res. Public Health 2022, 19(14), 8588; https://doi.org/10.3390/ijerph19148588 - 14 Jul 2022

Cited by 6 | Viewed by 1796

Abstract

Inflammation linked to various diseases is the biological response to certain stimuli. The pro-inflammatory potential of Polycyclic Aromatic Hydrocarbons (PAHs) as potential inducers of inflammation bound to the Toll-like Receptor 4 (TLR4) and the anti-inflammatory capacity of A. paniculata (AP) phytocompounds as prospective inhibitors of the Nuclear Factor Kappa B (NF-κB) p50 transcription factor are investigated via in silico techniques. The molecular docking of the PAHs and AP phytocompounds is performed in AutoDock Vina by calculating their binding energies. The molecular dynamics simulations (MDS) of the apo and ligand-bound complex of the top binding ligands were performed in CABS-flex. The agonists, which included the PAHs indeno(1,2,3-cd)pyrene (IP), and dibenz(a,h)anthracene (DahA), had the highest binding energies of −10 kcal/mol and −9.2 kcal/mol, respectively. The most stable antagonists in the binding site with binding energies to the NF-κB p50 were the AP phytocompounds with −5.6 kcal/mol for ergosterol peroxide and −5.3 kcal/mol for 14-deoxy-14,15-dehydroandrographolide. The MDS of the apo human TLR4 and PAH-bound TLR4, and the apo p50 and the AP phytocompound-bound NF-κB p50 showed minimal fluctuations. These results reveal that IP and DahA are significant inducers of inflammation, whereas ergosterol peroxide and 14-deoxy-14,15-dehydroandrographolide are inhibitors of the NF-κB pathway. Furthermore, the study theorizes that any inflammatory activity induced by PAH can be potentially inhibited by A. paniculata phytocompounds. Full article

(This article belongs to the Special Issue Molecular Tools in Environmental Risk Assessment: Time for Systems Ecotoxicology?)

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29 pages, 12734 KiB

Open AccessArticle

In Silico Approach in the Evaluation of Pro-Inflammatory Potential of Polycyclic Aromatic Hydrocarbons and Volatile Organic Compounds through Binding Affinity to the Human Toll-Like Receptor 4

by Marie Beatriz Cabral, Celine Joy Dela Cruz, Yumika Sato, Glenn Oyong, Ofelia Rempillo, Maria Cecilia Galvez and Edgar Vallar

Int. J. Environ. Res. Public Health 2022, 19(14), 8360; https://doi.org/10.3390/ijerph19148360 - 8 Jul 2022

Cited by 2 | Viewed by 2220

Abstract

Polycyclic aromatic hydrocarbons (PAHs) and volatile organic compounds (VOCs) are widespread across the globe, existing in the environment in complex mixtures potentially capable of initiating respiratory illnesses. Here, we use an in silico approach to evaluate the potential pro-inflammatory effects of various carcinogenic PAHs and VOCs through their binding affinity towards the human toll-like receptor 4 (TLR4). For receptors and ligands, RCSB Protein Data Bank and PubChem were used in obtaining their 3D structures, respectively. Autodock Vina was utilized to obtain the best docking poses and binding affinities of each PAH and VOC. Out of the 14 PAHs included in this study, indeno(1,2,3-cd)pyrene, benzo(ghi)perylene, and benzo[a]pyrene had the highest binding affinity values of −10, −9, and −8.9 kcal/mol, respectively. For the VOCs, out of the 10 compounds studied, benzene, 1,4-dichlorobenzene, and styrene had the highest binding affinity values of −3.6, −3.9, and −4.6 kcal/mol, respectively. Compounds with higher affinity than LPS (−4.1 kcal/com) could potentially induce inflammation, while compounds with lower affinity would be less likely to induce an inflammatory response. Meanwhile, molecular dynamics simulation and RMSF statistical analysis proved that the protein, TLR4, stably preserve its conformation despite ligand interactions. Overall, the structure of the TLR4 was considered inflexible. Full article

(This article belongs to the Special Issue Molecular Tools in Environmental Risk Assessment: Time for Systems Ecotoxicology?)

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