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Functionally active modulators targeting the LRRK2 WD40 repeat domain identified by FRASE-bot in CACHE Challenge #1.
Chem Sci
January 2025
University of Missouri - Columbia, Department of Chemistry USA
Critical Assessment of Computational Hit-Finding Experiments (CACHE) Challenges emerged as real-life stress tests for computational hit-finding strategies. In CACHE Challenge #1, 23 participants contributed their original workflows to identify small-molecule ligands for the WD40 repeat (WDR) of LRRK2, a promising Parkinson's target. We applied the FRASE-based hit-finding robot (FRASE-bot), a platform for interaction-based screening allowing a drastic reduction of the explorable chemical space and a concurrent detection of putative ligand-binding sites.
View Article and Find Full Text PDFDevelopment and application of a non-targeted analysis method using GC-MS and LC-MS for identifying chemical contaminants in drinking water via point-of-use filters.
Microchem J
December 2024
Center for Computational Toxicology and Exposure, Office of Research and Development, U.S. Environmental Protection Agency, Research Triangle Park, NC 27711, USA.
While many chemicals are regulated and routinely monitored in drinking water, they represent just a portion of all contaminants that may be present. Typical drinking water analyses involve sampling one liter or less of water, which could lead to trace level contaminants going undetected. In this study, a method was developed for using point-of-use activated carbon block drinking water filters as sampling devices.
View Article and Find Full Text PDFMethod for determining of cytotoxicity based on the release of fluorescent proteins.
BMC Mol Cell Biol
January 2025
Institute of Future Biophysics, Institutskiy per. 9, Dolgoprudny, Moscow Oblast, Moscow, Russia.
This paper describes a method for determining the cytotoxicity of chemical compounds based on the detection of fluorescent proteins-in this case, green fluorescent protein (GFP) and red fluorescent protein (RFP), which are released into the medium from dead cells. This method is similar in principle to the lactate dehydrogenase test (LDH test), but it does not require a reaction with a chromogenic substrate. This method also makes it possible to independently determine the viability of different lines when used in cocultures.
View Article and Find Full Text PDFPilot-scale phosphorus recovery from mobile toilet wastewater in Bangkok, Thailand.
Sci Rep
January 2025
School of Environmental Health, Institute of Public Health, Suranaree University of Technology, Nakhon Ratchasima, Thailand.
The objective of this study is to enhance the capacity of struvite-phosphate forming reactor utilized in the production of phosphorus fertilizer from wastewater collected from mobile toilets, characterized by phosphorus (P) concentrations of 5.0 ± 1.1 g/l.
View Article and Find Full Text PDFComparative characterization of organ-specific phase I and II biotransformation enzyme kinetics in salmonid S9 sub-cellular fractions and cell lines.
Cell Biol Toxicol
January 2025
Department of Environmental Toxicology, Swiss Federal Institute of Aquatic Science and Technology, Eawag, 8600, Dübendorf, Switzerland.
Advancing in vitro systems to address the effects of chemical pollution requires a thorough characterization of their functionalities, such as their repertoire of biotransformation enzymes. Currently, knowledge regarding the presence, activity magnitudes, and inducibility of different biotransformation pathways in vitro is scarce, particularly across organs. We report organ-specific kinetics for phase I and II biotransformation enzymes, under basal and induced conditions, in two in vitro systems using salmonid fish: S9 sub-cellular fractions from brown trout (Salmo trutta) and rainbow trout (Oncorhynchus mykiss) were compared with rainbow trout cell lines.
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