Lipase Substrate Anchoring Dynamics Guided the Rational Design of Novel Deep Eutectic Solvents for Glucose Ester Synthesis

• DOI: 10.1021/acs.jafc.4c06877
• Publication Date: 2024-10-10T11:32:35Z
• Authors: Yuan Qi; Zihan Zhang; Yanjiao Liu; Chunyi Liang; Wenya Chong; Binbin Nian; Yi Hu
• Keywords: Anchoring; Candida antarctica; Rational design

Glucose esters, heralded for their emulsifying and solubilizing properties, have found increasing application in food, pharmaceutical, cosmetic sectors. However, the environmental impact of chemical synthesis problem enzyme inactivation enzymatic hindered application. To this end, deep eutectic solvents (DESs) with stabilized activity better solubility properties are considered a promising solution. In study, 12 kinds hydrophilic DESs 22 hydrophobic were screened, we examined efficiency glucose esters. The results indicated that d,l-menthol-based excellent performance, highest yield 92.85%. molecular dynamics simulations suggested it can be attributed to changing size substrate binding pocket, which turn affects anchoring ability catalytic lipase. further evaluate effects solvent on enzymes, novel strategy, namely, index, is based stability tetrahedral intermediate, was proposed used designing more efficient DESs. Fortunately, cyclohexanone (menthol analogues) successfully developed 98.85%.