Molecular modeling and experimental verification of lipase-catalyzed enantioselective esterification of racemic naproxen in supercritical carbon dioxide |
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Authors: | Cheong Hoon Kwon Jeong Yeong Jeong Jeong Won Kang |
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Affiliation: | (1) Department of Chemical and Biological Engineering, Korea University, 5 ga Anam-dong, Sungbuk-gu, Seoul, 136-701, Korea |
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Abstract: | Experimental and simulation analyses were performed on the lipase-catalyzed esterification reaction of racemic naproxen by
CALB (candida antarctica lipase B) enzyme in supercritical carbon dioxide. The reaction pathways were investigated by quantum mechanical analysis,
and the enantioselectivity of the products was predicted by molecular dynamics simulation analysis. Calculated results from
molecular modeling in supercritical carbon dioxide were qualitatively compared with experimental data by using racemic naproxen
as a substrate. All molecular modeling results and experimental data were acquired and compared with those in ambient and
supercritical condition. Moreover, to verify the stability of enzymatic reaction in each solvent condition, reaction pathways
were investigated in several solvent conditions (vacuum, water, hexane and supercritical carbon dioxide), and the stability
of enzymatic reaction in supercritical carbon dioxide was compared with other solvent conditions.
This paper is dedicated to Professor Chul Soo Lee on the occasion of his retirement from Korea University. |
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Keywords: | Racemic Naproxen Candida antarctica Lipase B Enantioselectivity Supercritical Carbon Dioxide Quantum Mechanical Analysis Molecular Dynamics Simulation |
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