Rapid prediction and identification of lipase inhibitors in volatile oil from Pinus massoniana L. needles. (September 2017)

• Record Type: Journal Article
• Authors: Wang, Miao; Gu, Dongyu; Li, Haoquan; Wang, Qi; Kang, Jie; Chu, Tingting; Guo, Hong; Yang, Yi; Tian, Jing
• Is Part Of: Phytochemistry. Volume 141(2017)
• Page Start: 114
• Page End: 120
• Publication Date: 2017-09
• Subjects: Pinus massoniana L. needles -- Molecular docking -- GC-MS -- Lipase inhibitor; Botanical chemistry -- Periodicals; Biochemistry -- Periodicals; Botany -- Periodicals; Chimie végétale -- Périodiques; 572.2
• DOI: 10.1016/j.phytochem.2017.06.002
• Languages: English
• ISSNs: 0031-9422

Abstract

Abstract: A facile method based on gas chromatography–mass spectrometry (GC–MS) and molecular docking was established to analyze, identify, and predict lipase inhibitors in volatile oil from Pinus massoniana L. needles (PMLN). The volatile oil, with an IC50 value of 15.25 ± 0.06 μg/mL, exhibited potential inhibitory activity against lipase in vitro. In total, 33 compounds were identified from the volatile oil through GC–MS analysis. The major compounds in the volatile oil were β-pinene (39.24%), α-pinene (14.68%), germacrene D (9.08%), caryophyllene (6.94%), α-terpineol (5.39%), β-phellandrene (4.82%), and D-limonene (3.93%). The identified compounds were individually docked with lipase as the target through molecular docking. Among the compounds, longifolene characterized by preferable binding energy and the good inhibition constant exhibited potential lipase inhibitory activity. The IC50 value of longifolene was 25.10 ± 0.49 μM, indicating that this compound is the active ingredient responsible for the lipase inhibitory activity of PMLN volatile oil. Graphical abstract: Highlights: Screening lipase inhibitor combined with GC-MS and molecular docking. Investigation the binding interactions between predicted inhibitors and lipase protein. Longifolene was a potential lipase inhibitor in the pine essential oil. Validation the predicted activity of longifolene in vitro.