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Sökning: WFRF:(Roncaglioni Alessandra) > (2023) > Collaborative SAR M...

Collaborative SAR Modeling and Prospective In Vitro Validation of Oxidative Stress Activation in Human HepG2 Cells

Béquignon, Olivier J. M. (författare)
Leiden Academic Centre for Drug Research, Leiden University, Wassenaarseweg 76, 2333 AL Leiden, The Netherlands
Gómez-Tamayo, Jose C. (författare)
Research Programme on Biomedical Informatics (GRIB), Department of Medicine and Life Sciences, Hospital del Mar Medical Research Institute, Universitat Pompeu Fabra, Carrer del Dr. Aiguader 88, 08002 Barcelona, Spain
Lenselink, Eelke B. (författare)
Leiden Academic Centre for Drug Research, Leiden University, Wassenaarseweg 76, 2333 AL Leiden, The Netherlands
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Wink, Steven (författare)
Leiden Academic Centre for Drug Research, Leiden University, Wassenaarseweg 76, 2333 AL Leiden, The Netherlands
Hiemstra, Steven (författare)
Leiden Academic Centre for Drug Research, Leiden University, Wassenaarseweg 76, 2333 AL Leiden, The Netherlands
Lam, Chi Chung (författare)
Leiden Academic Centre for Drug Research, Leiden University, Wassenaarseweg 76, 2333 AL Leiden, The Netherlands
Gadaleta, Domenico (författare)
Laboratory of Environmental Chemistry and Toxicology, Department of Environmental Health Sciences, IRCCS─Istituto di Ricerche Farmacologiche Mario Negri, Via la Masa 19, 20156 Milano, Italy
Roncaglioni, Alessandra (författare)
Laboratory of Environmental Chemistry and Toxicology, Department of Environmental Health Sciences, IRCCS─Istituto di Ricerche Farmacologiche Mario Negri, Via la Masa 19, 20156 Milano, Italy
Norinder, Ulf, 1956- (författare)
Örebro universitet,Institutionen för naturvetenskap och teknik,MTM Research Centre
Water, Bob van de (författare)
Leiden Academic Centre for Drug Research, Leiden University, Wassenaarseweg 76, 2333 AL Leiden, The Netherlands
Pastor, Manuel (författare)
Research Programme on Biomedical Informatics (GRIB), Department of Medicine and Life Sciences, Hospital del Mar Medical Research Institute, Universitat Pompeu Fabra, Carrer del Dr. Aiguader 88, 08002 Barcelona, Spain
van Westen, Gerard J. P. (författare)
Leiden Academic Centre for Drug Research, Leiden University, Wassenaarseweg 76, 2333 AL Leiden, The Netherlands
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Leiden Academic Centre for Drug Research, Leiden University, Wassenaarseweg 76, 2333 AL Leiden, The Netherlands Research Programme on Biomedical Informatics (GRIB), Department of Medicine and Life Sciences, Hospital del Mar Medical Research Institute, Universitat Pompeu Fabra, Carrer del Dr Aiguader 88, 08002 Barcelona, Spain (creator_code:org_t)
American Chemical Society (ACS), 2023
2023
Engelska.
Ingår i: Journal of Chemical Information and Modeling. - : American Chemical Society (ACS). - 1549-9596 .- 1549-960X. ; 63:17, s. 5433-5445
Relaterad länk:
https://doi.org/10.1...
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https://urn.kb.se/re...
https://doi.org/10.1...
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  • Tidskriftsartikel (refereegranskat)
Abstract Ämnesord
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  • Oxidative stress is the consequence of an abnormal increase of reactive oxygen species (ROS). ROS are generated mainly during the metabolism in both normal and pathological conditions as well as from exposure to xenobiotics. Xenobiotics can, on the one hand, disrupt molecular machinery involved in redox processes and, on the other hand, reduce the effectiveness of the antioxidant activity. Such dysregulation may lead to oxidative damage when combined with oxidative stress overpassing the cell capacity to detoxify ROS. In this work, a green fluorescent protein (GFP)-tagged nuclear factor erythroid 2-related factor 2 (NRF2)-regulated sulfiredoxin reporter (Srxn1-GFP) was used to measure the antioxidant response of HepG2 cells to a large series of drug and drug-like compounds (2230 compounds). These compounds were then classified as positive or negative depending on cellular response and distributed among different modeling groups to establish structure-activity relationship (SAR) models. A selection of models was used to prospectively predict oxidative stress induced by a new set of compounds subsequently experimentally tested to validate the model predictions. Altogether, this exercise exemplifies the different challenges of developing SAR models of a phenotypic cellular readout, model combination, chemical space selection, and results interpretation.

Ämnesord

NATURVETENSKAP  -- Biologi -- Biokemi och molekylärbiologi (hsv//swe)
NATURAL SCIENCES  -- Biological Sciences -- Biochemistry and Molecular Biology (hsv//eng)

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