کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
4767881 1424507 2017 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Prediction of solvent effect on enzyme enantioselectivity
ترجمه فارسی عنوان
پیش بینی تأثیر حلال بر آنتیموان آنانتیزی آلزایمر
موضوعات مرتبط
مهندسی و علوم پایه مهندسی شیمی مهندسی شیمی (عمومی)
چکیده انگلیسی
Enantiomeric ratios for the esterification reaction of 2-phenylpropionic acid with 1-octanol catalyzed by immobilized Candida antarctica lipase B in sixteen organic solvents have been measured. Correlation equations that relate the enzyme enantioselectivity with the van der Waals volume (Vw), the van der Waals area (Aw), and the Hildebrand solubility parameters (δ2) of the solvents were obtained, and they were compared with linear solvation energy relationship (LSER) correlation equations, which relates the enzyme enantioselectivity with polarity, acidity, basicity, and Hildebrand solubility parameters of the solvents. Statistical analysis of the experimental data for the esterification reaction investigated here as well as for seven other reactions taken from the literature showed that the pure solvent Vw, Aw and δ2 parameters, sufficiently describe the dependence of enzyme enantioselectivity on the properties of the solvent, yielding better results than the LSER equations that use one more parameter. Furthermore, the enzyme enantioselectivity has been related to the infinite dilution activity coefficients of substrates in the solvent, which are predicted by the COSMO-RS model. It is shown that the predicted by COSMO-RS ratios of infinite dilution activity coefficients of the two enantiomers can be used to correlate satisfactorily the enantiomeric ratios.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Fluid Phase Equilibria - Volume 450, 25 October 2017, Pages 126-132
نویسندگان
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