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Division of Molecular and Computational Toxicology .\ MolTox ..\ Dept. Chemistry and Pharmaceutical Sciences ...\\ Faculty of Science |
Members of the division as of November 2020 - Covid times.
Location, Netherlands (Amsterdam, Hoofddorp, Leiden, 's-Hertogenbosch) and India - via Zoom. [Other group photos]
The Division of Molecular and Computational Toxicology is specialised in developing computational and human in vitro (non-animal) based strategies for the understanding of the molecular mechanisms of chemical-induced toxicity in order to better predict chemical safety in humans.
The research combines and integrates three main tracks:
(1) Phase I
and phase II metabolism and transport (phase III), including the influences
of polymorphisms;
(2) Molecular mechanisms of chemical- and
nanomaterial- induced cellular perturbations (primarily kidney and liver cells);
(3) Computational methods for site of metabolism prediction including molecular docking and dynamics..
The laboratory is specialised in analytical chemistry, cell culture, toxicity determination, omic analysis, molecular docking and dynamics. In vitro models include human primary cells, human cell lines and induced
human Pluripotent Stem Cell derived cells.
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Address: Division of Molecular and Computational Toxicology, Department of Chemistry and Pharmaceutical Sciences, Amsterdam Institute for Molecules, Medicines and Systems, Vrije Universiteit Amsterdam, De Boelelaan, 1108, 1081 HZ Amsterdam, The Netherlands. Floor 3, O|2 building. [ Google map link ] email p.jennings@vu.nl, e.v.langemeijer@vu.nl |
De Team
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2020: Multiparametric assessment of mitochondrial respiratory inhibition in HepG2 and RPTEC/TERT1 cells using a panel of mitochondrial targeting agrochemicals. W. van der Stel, G. Carta, J. Eakins, S. Darici, J. Delp, A. Forsby, S. H. Bennekou, I. Gardner, M. Leist, E. H. J. Danen, P. Walker, B. van de Water, and P. Jennings. Journal https://www.ncbi.nlm.nih.gov/pubmed/32607615 10.1007/s00204-020-02792-5
2020: New approach methodologies (NAMs) for human-relevant biokinetics predictions: Meeting the paradigm shift in toxicology towards an animal-free chemical risk assessment. A. Punt, H. Bouwmeester, B. J. Blaauboer, S. Coecke, B. Hakkert, D. F. G. Hendriks, P. Jennings, N. I. Kramer, S. Neuhoff, R. Masereeuw, A. Paini, Aacm Peijnenburg, M. Rooseboom, M. L. Shuler, I. Sorrell, B. Spee, M. Strikwold, A. D. Van der Meer, M. Van der Zande, M. Vinken, H. Yang, P. M. J. Bos, and M. B. Heringa. Journal https://www.ncbi.nlm.nih.gov/pubmed/32521035 10.14573/altex.2003242
2020: Acetylene containing cyclo(L-Tyr-L-Tyr)-analogs as mechanism-based inhibitors of CYP121A1 from Mycobacterium tuberculosis. S. Ortega Ugalde, K. Wallraven, A. Speer, W. Bitter, T. N. Grossmann, and J. N. M. Commandeur. Journal 177, 113938 https://www.ncbi.nlm.nih.gov/pubmed/32224137 10.1016/j.bcp.2020.113938
2020: Combined Linear Interaction Energy and Alchemical Solvation Free-Energy Approach for Protein-Binding Affinity Computation. E. A. Rifai, V. Ferrario, J. Pleiss, and D. P. Geerke. Journal 16, 1300-1310 https://www.ncbi.nlm.nih.gov/pubmed/31894691 10.1021/acs.jctc.9b00890
2020: Vision of a near future: Bridging the human health-environment divide. Toward an integrated strategy to understand mechanisms across species for chemical safety assessment. C. Rivetti, T. E. H. Allen, J. B. Brown, E. Butler, P. L. Carmichael, J. K. Colbourne, M. Dent, F. Falciani, L. Gunnarsson, S. Gutsell, J. A. Harrill, G. Hodges, P. Jennings, R. Judson, A. Kienzler, L. Margiotta-Casaluci, I. Muller, S. F. Owen, C. Rendal, P. J. Russell, S. Scott, F. Sewell, I. Shah, I. Sorrel, M. R. Viant, C. Westmoreland, A. White, and B. Campos. Journal 62, 104692 https://www.ncbi.nlm.nih.gov/pubmed/31669395 10.1016/j.tiv.2019.104692
2020: Polarisable force fields: what do they add
in biomolecular simulations? V.
S. Inakollu, D. P. Geerke, C. N. Rowley, and H. Yu. Journal 61,
182-190 https://www.ncbi.nlm.nih.gov/pubmed/32044671 10.1016/j.sbi.2019.12.012 |
Highlights
The group is a partner in several EU level projects on drug and chemical safety, including EUToxRisk, OpenRiskNet and the completed IMI projects StemBANCC and MIP-DILI. Anja has a new project on matrigel replacement, funded by Stiftung zur Foerderderung der Erforschung von Ersatz- und Ergänzungsmethoden zur Einschränkung von Tierversuchen (set). Read more here.
MolTox Duckery
The logo symbolises the ability to model from biological data (the blue liver shaped centre) - in order to expand / fly to new heights of knowledge. The logo also represents the aquatic based habitat of Amsterdam.
We hope you don't think we are quackers.
http://moltox.chem.vu.nl https://www.aimms.vu.nl/
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