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High-Throughput Screening Tobacco Constituents for Addiction Potential Using Docking of Nicotinic Acetylcholine Receptors

High-Throughput Screening Tobacco Constituents for Addiction Potential Using Docking of Nicotinic Acetylcholine Receptors

Principal Investigator: Huixiao Hong

Funding Mechanism: NCTR

ID number: C13025/E0754801

Award Date: 6/13/2014

Institution: National Center for Toxicological Research


More than 8,000 chemicals identified in tobacco products and smoke have not been thoroughly evaluated for their potential to cause addiction. One of the mechanisms of addiction is nicotine binding to nicotinic acetylcholine receptors (nAChRs). In humans, two nAChR subtypes (α4β2 and α7) are most commonly found in the central nervous system; thus, chemicals that bind to α4β2 and α7 have potential to cause addiction. However, experimentally measuring the nAChR binding affinity of all tobacco constituents is difficult, if not impossible; thus, efficient screening methods for evaluating the addiction potential of these constituents are needed.  In this project, researchers will develop three-dimensional computer simulations of α4β2 and α7 structures; using these simulations, researchers will then screen more than 8,000 tobacco constituents in order to estimate their nAChR binding affinity (and, thus, their potential to cause addiction). The results will be presented as a database of tobacco constituents and their addiction potential estimates. Project results may be used to inform regulatory decision making or to select chemicals for laboratory testing.