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Congratulations to Dr. Supratik Kar and Mr. Roderick McDowell for their superb performance during the 14th International Symposium on Recent Advances in Environmental Health Research.

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EXPLORING LIGAND AND STRUCTURE BASED MODELING FOR ENDOCRINE-DISRUPTING RESPONSE PREDICTION OF PER-AND POLYFLUOROALKYL SUBSTANCES

Supratik Kar¹, Maria S. Sepúlveda², Kunal Roy³ and Jerzy Leszczynski1

¹ Interdisciplinary Center for Nanotoxicity, Department of Chemistry and Biochemistry, Jackson State
University, Jackson, MS-39217, USA
²Department of Forestry and Natural Resources, Purdue University, West Lafayette, Indiana-47907, USA
³Drug Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical Technology, Jadavpur University, Kolkata-700032, India

See the Abstract
Abstract: Exposure to poly- and perfluoroalkyl substances (PFASs), an emerging class of endocrine
disrupting halogenated pollutants, has been linked to thyroid toxicity in human populations across the
globe. The PFASs can compete with thyroxine (T4) for binding to the human thyroid hormone transport
protein transthyretin (TTR) which may lead to reduce thyroid hormone levels leading to endocrine
disrupting activity. Distress about their environmental fate and endocrine-disrupting activity has initiated
several research projects, but the amount of experimental data available for these pollutants is limited. In
this background, twenty-four PFASs, together with 6 structurally similar natural fatty acids binding
capacity in a radioligand-binding assay values were modeled with classification- and regression-based
quantitative structure-toxicity relationship (QSTR) tools using simple molecular descriptors obtained from
chemical structures of the compounds to identify the responsible structural features and fragments of these
diverse classes of PFASs. Additionally, docking study performed employing the crystal structure complex
of TTR with bound 2,´6´-difluorobiphenyl-4-carboxylic acid (PDB: 2F7I) to constitute the receptor model
for human TTR provided corroborating evidence for these binding interactions and indicated multiple
high-affinity modes of binding. The developed in silico models therefore provide an understanding of
important structural attributes of these chemicals and may provide important information for the design of
chemicals for future synthesis of molecules as well as may serve as an efficient query tool for screening of
large databases with diminished systemic toxicity profile. The study will be extended to mixture toxicity
prediction in future with new approaches.
Keywords: Docking, Endocrine disruption, PFASs, QSAR, Thyroid hormone, Thyroxine, Transport
protein transthyretin
Acknowledgements: Authors wish to thank the National Science Foundation (NSF/CREST HRD-1547754,
and EPSCoR (Award#: 362492-190200-01/NSFEPS-0903787) for financial support.
Acknowledgements: The research described in this publication was made possible by a grant from the
National Institutes of Health (NIMHD-G12MD007581) through the RCMI-Center for Environmental
Health at Jackson State University.

CYTOGENOTOXIC EFFECTS OF VERNONIA AMYGDALINA AND PACLITAXEL ON ESTROGEN RECEPTOR NEGATIVE BREAST CANCER CELLS

Roderick McDowell, Carolyn B. Howard and Clement G. Yedjou

Breast Cancer Research Laboratory, NIH/RCMI-Center for Environmental Health, College of Science, Engineering and Technology, Department of Biology, Jackson State University, Jackson, Mississippi, USA

Read more about the International Symposium, here