Predictive in silico Modeling of Ionic Liquids toward Inhibition of the Acetyl Cholinesterase Enzyme of Electrophorus electricus: A Predictive Toxicology Approach was written by Das, Rudra Narayan;Roy, Kunal. And the article was included in Industrial & Engineering Chemistry Research in 2014.Related Products of 17281-59-3 This article mentions the following:
Chems. are the essential components of the industry for maneuvering the required need of the living ecosystem. Ionic liquids are a group of promising novel chems. with potential usefulness toward various industrial applications, although they are not entirely devoid of hazardous outcomes. The present study is an attempt to investigate the chem. attributes of a wide variety of 292 ionic liquids toward their inhibitory potential of acetyl cholinesterase enzyme of elec. eel through the development of predictive regression and classification-based quant. math. models in the light of the OECD guidelines. Mol. docking studies have addnl. corroborated the results. Hydrophilicity, hydrophobicity, branching, and pos. charged N-species were observed to be the major chem. contributors to such toxicity. The docking studies chiefly portrayed the π-cationic type interaction of the cationic N+ atom with the Phe 288, Phe 290, and Trp 23 residues of the acyl binding pocket to be responsible for enzyme inhibition. In the experiment, the researchers used many compounds, for example, 1-(Cyanomethyl)pyridin-1-ium chloride (cas: 17281-59-3Related Products of 17281-59-3).
1-(Cyanomethyl)pyridin-1-ium chloride (cas: 17281-59-3) belongs to pyridine derivatives. Pyridine is diamagnetic and has a diamagnetic susceptibility of −48.7 × 10−6 cm3·mol−1.The molecular electric dipole moment is 2.2 debyes. The standard enthalpy of formation is 100.2 kJ·mol−1 in the liquid phase and 140.4 kJ·mol−1 in the gas phase. One of the examples of pyridines is the well-known alkaloid lithoprimidine, which is an A3 adenosine receptor antagonist and N,N-dimethylaminopyridine (DMAP) analog, commonly used in organic synthesis.Related Products of 17281-59-3