Journal
ENVIRONMENTAL SCIENCE & TECHNOLOGY
Volume 55, Issue 21, Pages 14720-14731Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.est.1c02960
Keywords
artificial intelligence; molecular docking; molecular dynamic simulation; toxicity of ionic liquids; emerging pollutants; design of green chemicals
Categories
Funding
- National Natural Science Foundation of China [22036002]
- National Key R&D Program of China [2016YFA0203103]
- Pearl River Talent Recruitment Program of Guangdong province [2019ZT08L387]
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By combining the results from multiple machine learning approaches, more reliable and stable QSAR models were obtained, and the binding mechanism between ILs and AChE was revealed. This systematic approach will contribute to the design of the next generation of biosafe ILs.
Quantitative structure-activity relationship (QSAR) modeling can be used to predict the toxicity of ionic liquids (ILs), but most QSAR models have been constructed by arbitrarily selecting one machine learning method and ignored the overall interactions between ILs and biological systems, such as proteins. In order to obtain more reliable and interpretable QSAR models and reveal the related molecular mechanism, we performed a systematic analysis of acetylcholinesterase (AChE) inhibition by 153 ILs using machine learning and molecular modeling. Our results showed that more reliable and stable QSAR models (R-2 > 0.85 for both cross-validation and external validation) were obtained by combining the results from multiple machine learning approaches. In addition, molecular docking results revealed that the cations and organic anions of ILs bound to specific amino acid residues of AChE through noncovalent interactions such as pi interactions and hydrogen bonds. The calculation results of binding free energy showed that an electrostatic interaction (Delta E-ele < -285 kJ/mol) was the main driving force for the binding of ILs to AChE. The overall findings from this investigation demonstrate that a systematic approach is much more convincing. Future research in this direction will help design the next generation of biosafe ILs.
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