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Competitive docking model for prediction of the human nicotinic acetylcholine receptor α7 binding of tobacco constituents
| Content Provider | Semantic Scholar |
|---|---|
| Author | Ng, Hui Wen Leggett, Carmine Sakkiah, Sugunadevi Pan, Bohu Ye, Hao Wu, Leihong Selvaraj, Chandrabose Tong, Weida Huixiao |
| Copyright Year | 2018 |
| Abstract | The detrimental health effects associated with tobacco use constitute a major public health concern. The addiction associated with nicotine found in tobacco products has led to difficulty in quitting among users. Nicotinic acetylcholine receptors (nAChRs) are the targets of nicotine and are responsible for addiction to tobacco products. However, it is unknown if the other >8000 tobacco constituents are addictive. Since it is time-consuming and costly to experimentally assess addictive potential of such larger number of chemicals, computationally predicting human nAChRs binding is important for in silico evaluation of addiction potential of tobacco constituents and needs structures of human nAChRs. Therefore, we constructed three-dimensional structures of the ligand binding domain of human nAChR α7 subtype and then developed a predictive model based on the constructed structures to predict human nAChR α7 binding activity of tobacco constituents. The predictive model correctly predicted 11 out of 12 test compounds to be binders of nAChR α7. The model is a useful tool for high-throughput screening of potential addictive tobacco constituents. These results could inform regulatory science research by providing a new validated predictive tool using cutting-edge computational methodology to high-throughput screen tobacco additives and constituents for their binding interaction with the human α7 nicotinic receptor. The tool represents a prediction model capable of screening thousands of chemicals found in tobacco products for addiction potential, which improves the understanding of the potential effects of additives. |
| Starting Page | 16899 |
| Ending Page | 16916 |
| Page Count | 18 |
| File Format | PDF HTM / HTML |
| PubMed reference number | 29682193v1 |
| Alternate Webpage(s) | https://doi.org/10.18632/oncotarget.24458 |
| DOI | 10.18632/oncotarget.24458 |
| Journal | Oncotarget |
| Volume Number | 9 |
| Language | English |
| Access Restriction | Open |
| Subject Keyword | Acetylcholine Addictive Behavior Boat dock Cholinergic Receptors Large Ligand Binding Domain Ligands Nicotine Nicotinic Receptors Tobacco |
| Content Type | Text |
| Resource Type | Article |
