An enzyme-catalyzed dynamic kinetic resolution strategy was applied for the asymmetric synthesis of phthalidyl esters in high yields (up to 95%) and enantiomeric purities (up to 99% ) through a direct one-pot procedure. Preparation of phthalidyl ester prodrugs and a scale-up reaction demonstrated the potential of this method for practical applications.
Download full-text PDF |
Source |
---|---|
http://dx.doi.org/10.1021/acs.joc.2c02531 | DOI Listing |
J Chem Theory Comput
January 2025
Department of Chemistry and Biochemistry, University of Texas at Arlington, Arlington, Texas 76019, United States.
Integrating machine learning potentials (MLPs) with quantum mechanical/molecular mechanical (QM/MM) free energy simulations has emerged as a powerful approach for studying enzymatic catalysis. However, its practical application has been hindered by the time-consuming process of generating the necessary training, validation, and test data for MLP models through QM/MM simulations. Furthermore, the entire process needs to be repeated for each specific enzyme system and reaction.
View Article and Find Full Text PDFbioRxiv
December 2024
Laboratory of Dynamics in Biological Systems, Department of Cellular and Molecular Medicine, KU Leuven, Herestraat, 49, Leuven, Belgium.
Temperature profoundly impacts organismal physiology and ecological dynamics, particularly affecting ectothermic species and making them especially vulnerable to climate changes. Although complex physiological processes usually involve dozens of enzymes, empirically it is found that the rates of these processes often obey the Arrhenius equation, which was originally derived for single-enzyme-catalyzed reactions. Here we have examined the temperature scaling of the early embryonic cell cycle, with the goal of understanding why the Arrhenius equation approximately holds and why it breaks down at temperature extremes.
View Article and Find Full Text PDFPhytochem Anal
December 2024
Central Laboratory, Changchun Normal University, Changchun, China.
Introduction: Studies show that Pinelliae Rhizoma Praeparatum (PRP) has some pharmacological effects in enhancing immunity and against gout.
Objectives: A mathematical model was created for extraction process optimization, analysis and identification, activity screening, and isolation and purification; moreover, the mechanism of action was studied.
Methods: First, the extraction of PRP was investigated using the gray wolf optimization mathematical regression model; the extraction variables were optimized to maximize the yield.
Org Lett
December 2024
School of Pharmacy, Jiangsu University, Zhenjiang 212013, China.
Utilizing enzymes as biocatalysts, an alternative strategy has been developed for the highly enantioselective synthesis of chiral 2,3-dihydrobenzofuran (2,3-DHB) esters via the dynamic kinetic resolution of 2,3-dihydro-3-benzofuranols, which are generated from an intramolecular Aldol reaction. This protocol provides easy access to a series of 2,3-DHB ester derivatives, prodrugs, and allows for functional group transformations. Biological evaluation also indicates that some of the products exhibit potent anti-inflammatory activity.
View Article and Find Full Text PDFLangmuir
December 2024
Department of Biomedical Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802, United States.
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!