Metabolic activation of chemicals: in-silico simulation

SAR and QSAR in Environmental Research
O MekenyanR Vasilev

Abstract

The role of metabolism in prioritising chemicals according to their potential adverse health effects is extremely important given the fact that innocuous parents can be transformed into toxic metabolites. Our recent efforts in simulating metabolic activation of chemicals are reviewed in this work. The application of metabolic simulators to predict biodegradation (microbial degradation pathways), bioaccumulation (fish liver metabolism), skin sensitisation (skin metabolism), mutagenicity (rat liver S-9 metabolism) are discussed. The ability of OASIS approach to predict metabolism (toxicokinetics) and toxicity (toxicodynamics) of chemicals resulting from their metabolic activation in a single modelling platform is an important advantage of the method. It allows prioritisation of chemicals due to predicted toxicity of their metabolites.

References

Nov 1, 1994·Journal of Chemical Information and Computer Sciences·G KlopmanJ Talafous
Nov 1, 1994·Journal of Chemical Information and Computer Sciences·J TalafousG Klopman
Jan 1, 1993·SAR and QSAR in Environmental Research·S BinteinW Karcher
Sep 24, 1999·SAR and QSAR in Environmental Research·N GreeneC A Marchant
Jul 21, 2000·Bulletin of Environmental Contamination and Toxicology·S D DimitrovT W Schultz
Jun 20, 2002·SAR and QSAR in Environmental Research·J JaworskaO Mekenyan
Jun 21, 2002·SAR and QSAR in Environmental Research·E RorijeD B Beimborn
Aug 20, 2002·SAR and QSAR in Environmental Research·S DimitrovO Mekenyan
May 29, 2003·Current Topics in Medicinal Chemistry·Nico P E Vermeulen
Aug 20, 2003·Environmental Toxicology and Chemistry·Joanna S JaworskaPhilip H Howard
Apr 29, 2004·SAR and QSAR in Environmental Research·S DimitrovO Mekenyan
May 6, 2005·Environmental Science & Technology·Jay TunkelPhilip Howard
Jul 28, 2005·Journal of Chemical Information and Modeling·Sabcho DimitrovOvanes Mekenyan
Aug 30, 2005·International Journal of Toxicology·Sabcho D DimitrovOvanes G Mekenyan
Jan 24, 2006·SAR and QSAR in Environmental Research·S DimitrovO Mekenyan
Sep 9, 2010·Acta Crystallographica. Section D, Biological Crystallography·A StsiapanavaI Kuta Smatanova

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Citations

Jul 25, 2006·Expert Opinion on Drug Metabolism & Toxicology·Judith C Madden, Mark T D Cronin
Dec 7, 2007·Cutaneous and Ocular Toxicology·David Basketter, Gavin Maxwell
May 7, 2010·Clinical and Translational Science·Marianthi G LerapetritouLoannis P Androulakis

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