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Rapid prediction and identification of lipase inhibitors in volatile oil from Pinus massoniana L. needles.
Phytochemistry. 2017 Sep; 141:114-120.P

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.

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Authors+Show Affiliations

Wang M
School of Biological Engineering, Dalian Polytechnic University, Dalian 116034, China.
Gu D
School of Marine Science and Environment Engineering, Dalian Ocean University, Dalian 116023, China. Electronic address: gudongyu@dlou.edu.cn.
Li H
School of Biological Engineering, Dalian Polytechnic University, Dalian 116034, China.
Wang Q
School of Marine Science and Environment Engineering, Dalian Ocean University, Dalian 116023, China.
Kang J
School of Biological Engineering, Dalian Polytechnic University, Dalian 116034, China.
Chu T
School of Light Industry and Chemical Engineering, Dalian Polytechnic University, Dalian 116034, China.
Guo H
School of Light Industry and Chemical Engineering, Dalian Polytechnic University, Dalian 116034, China.
Yang Y
School of Light Industry and Chemical Engineering, Dalian Polytechnic University, Dalian 116034, China. Electronic address: yangyi105@mails.ucas.ac.cn.
Tian J
School of Biological Engineering, Dalian Polytechnic University, Dalian 116034, China. Electronic address: tianjing@dlpu.edu.cn.

MeSH

Bicyclic MonoterpenesBridged Bicyclo CompoundsCyclohexane MonoterpenesCyclohexenesEnzyme InhibitorsGas Chromatography-Mass SpectrometryLimoneneLipaseMolecular Docking SimulationMonoterpenesOils, VolatilePinusPlant LeavesPlant OilsPolycyclic SesquiterpenesSesquiterpenesSesquiterpenes, GermacraneTerpenes

Pub Type(s)

Journal Article

Language

eng

PubMed ID

28609696

Citation

Wang, Miao, et al. "Rapid Prediction and Identification of Lipase Inhibitors in Volatile Oil From Pinus Massoniana L. Needles." Phytochemistry, vol. 141, 2017, pp. 114-120.
Wang M, Gu D, Li H, et al. Rapid prediction and identification of lipase inhibitors in volatile oil from Pinus massoniana L. needles. Phytochemistry. 2017;141:114-120.
Wang, M., Gu, D., Li, H., Wang, Q., Kang, J., Chu, T., Guo, H., Yang, Y., & Tian, J. (2017). Rapid prediction and identification of lipase inhibitors in volatile oil from Pinus massoniana L. needles. Phytochemistry, 141, 114-120. https://doi.org/10.1016/j.phytochem.2017.06.002
Wang M, et al. Rapid Prediction and Identification of Lipase Inhibitors in Volatile Oil From Pinus Massoniana L. Needles. Phytochemistry. 2017;141:114-120. PubMed PMID: 28609696.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - Rapid prediction and identification of lipase inhibitors in volatile oil from Pinus massoniana L. needles. AU - Wang,Miao, AU - Gu,Dongyu, AU - Li,Haoquan, AU - Wang,Qi, AU - Kang,Jie, AU - Chu,Tingting, AU - Guo,Hong, AU - Yang,Yi, AU - Tian,Jing, Y1 - 2017/06/10/ PY - 2017/01/12/received PY - 2017/05/15/revised PY - 2017/06/02/accepted PY - 2017/6/14/pubmed PY - 2017/7/22/medline PY - 2017/6/14/entrez KW - GC-MS KW - Lipase inhibitor KW - Molecular docking KW - Pinus massoniana L. needles SP - 114 EP - 120 JF - Phytochemistry JO - Phytochemistry VL - 141 N2 - 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. SN - 1873-3700 UR - https://www.unboundmedicine.com/medline/citation/28609696/Rapid_prediction_and_identification_of_lipase_inhibitors_in_volatile_oil_from_Pinus_massoniana_L__needles_ L2 - https://linkinghub.elsevier.com/retrieve/pii/S0031-9422(17)30222-4 DB - PRIME DP - Unbound Medicine ER -