Rapidly screening of pancreatic lipase inhibitors from Sibiraea angustata (rehd.) Hand.-Mazz. leaves using affinity ultrafiltration combined with HPLC-QTOFMS, molecular docking, targeted separation, and in vitro experimental verification

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An integrated strategy was proposed for the rapid screening of pancreatic lipase inhibitors from Sibiraea angustata (Rehd.) Hand.-Mazz. (S. angustata) leaves based on affinity ultrafiltration, high-performance liquid chromatography-quadrupole time-of-flight mass spectrometry (HPLC-QTOFMS), molecular docking, targeted separation and in vitro experimental verification. A total of fifteen target compounds, including five flavonoids, one phenylpropanol glycoside and nine terpenoids, had been screened as pancreatic lipase inhibitors from the ethyl acetate and n-butanol fractions of S. angustata leaves. Among these target compounds, thirteen of them are reported as pancreatic lipase inhibitors for the first time. Hyperin, quercetin-3,4′-diglucoside and peltatoside showed stronger binding abilities with pancreatic lipase with ΔG values −9.9, −10.2 and −9.2 kcal/mol while the IC50 values were 0.987 ± 0.079, 0.718 ± 0.054 and 0.916 ± 0.069 mmol/L, respectively. The target compounds quercetin-3,4′-diglucoside and peltatoside were separated with purities higher than 98% using macroporous resin and preparative chromatography.