Efficient synthesis of partial acylglycerols via Candida antarctica lipase-catalyzed esterification in a solvent-free system: Substrate selectivity and molecular modeling

Partial acylglycerols are valued for their emulsifying and stabilizing properties, but green synthesis remains challenging due to low yield and selectivity. This study aimed to examine the "lipase selectivity-substrate structure-product composition" relationship to enhance the yield of targeted partial acylglycerol. Results showed that Candida antarctica lipase favored fatty acids with shorter chains and higher unsaturation. Hydroxyl donors influenced the esterification process, with selectivity in the order: glycerol > monoacylglycerol > diacylglycerol. Substrate ratio also played a key role; a 10:1 ratio favored triacylglycerol production ( >80%), while a 1:1 ratio yielded >90% partial acylglycerols. Molecular docking simulations indicated that substrates primarily interacted with lipase via hydrogen bonding and hydrophobic interactions. These findings provide insights for optimizing reaction systems to convert basic lipids into high-value products.