A strategy based on gas chromatography–mass spectrometry and virtual molecular docking for analysis and prediction of bioactive composition in natural product essential oil

2017 ◽  
Vol 1501 ◽  
pp. 128-133 ◽  
Author(s):  
Haiyang Wang ◽  
Dongyu Gu ◽  
Miao Wang ◽  
Hong Guo ◽  
Huijuan Wu ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Gas Chromatography ◽  
Molecular Docking ◽  
Essential Oil ◽  
Natural Product ◽  
Gas Chromatography Mass Spectrometry ◽  
Chromatography Mass Spectrometry

scholarly journals GAS CHROMATOGRAPHY–MASS SPECTROMETRY ANALYSIS, IN VITRO ACTIVITIES, AND IN SILICO MOLECULAR DOCKING OF MAJOR COMPONENTS OF MICHELIA ALBA DC ESSENTIAL OIL AND SCENTED EXTRACTS

2018 ◽  
Vol 11 (12) ◽  
pp. 499
Author(s):  
Thongchai Khammee ◽  
Amornmart Jaratrungtawee ◽  
Mayoso Kuno
Keyword(s):  
Mass Spectrometry ◽  
Gas Chromatography ◽  
Molecular Docking ◽  
Essential Oil ◽  
Binding Energies ◽  
Mass Spectrometry Analysis ◽  
Gas Chromatography Mass Spectrometry ◽  
Spectrometry Analysis ◽  
Chromatography Mass Spectrometry

Objective: The essential oil and scented extracts of Michelia alba DC. were analyzed by gas chromatography–mass spectrometry (GC–MS) and investigated for antidiabetic activities in vitro and in silico.Methods: The identification of steam distilled essential oil and scented extracts of M. alba was performed by GC–MS on the Agilent 7890A chromatograph couple with GC-7000 Mass Triple Quadrupole. The extractions have been evaluated the antidiabetic activities by alpha-amylase (α-amylase) assay using starch as substrates. In addition, computational molecular docking analysis of significant components was studied to understanding how selected compounds interacted with α-amylase using AutoDock 4.2.Results: The yields of M. alba of steam distilled essential oil and solvent extractions including hexane, diethyl ether, and dichloromethane were 0.16%, 0.02%, 0.47%, and 0.92%, respectively. GC–MS analysis of essential oil revealed that the main component was monoterpenoids β-linalool (65.03%). Meanwhile, 2-methylbutanoic acid was a primary in hexane extract (36.54%) and dichloromethane extract (33.07%). In the case of ether extract, the primary compound was β-linalool (37.32%) same as in essential oil. The antidiabetic activities evaluation demonstrates that essential oil and scented extracts have shown promising α-amylase inhibition activity. Essential oil from steam distillation revealed the best inhibition potential with a half maximal inhibitory concentration value of 0.67±4.7 mg/ml and their significant components demonstrated negative binding energies, indicating a high affinity to the α-amylase-binding site using molecular docking simulation.Conclusion: Data from this study suggest that essential oil and scented extracts of M. alba DC possess in vitro α-amylase activities and can be used for therapy of diabetes.

scholarly journals Volatile Constituents of the Leaves of Kalanchoe pinnata From the Venezuelan Andes

2019 ◽  
Vol 14 (5) ◽  
pp. 1934578X1984270
Author(s):  
Ysbelia Obregón-Díaz ◽  
Alida Pérez-Colmenares ◽  
Karelys Obregón-Alarcón ◽  
Rosa Aparicio-Zambrano ◽  
Luis Rojas-Fermín ◽  
...  
Keyword(s):  
Mass Spectrometry ◽  
Gas Chromatography ◽  
Essential Oil ◽  
Gas Chromatography Mass Spectrometry ◽  
Volatile Constituents ◽  
Chromatography Mass Spectrometry ◽  
Kalanchoe Pinnata

The essential oil from the leaves of Kalanchoe pinnata (Lam.) Pers. (Crassulaceae), collected in the Venezuelan Andes, was obtained by hydrodistillation and its composition determined by gas chromatography (GC) and gas chromatography/mass spectrometry (GC/MS). Nineteen compounds were identified, representing 95.2% of the oil. The most abundant components were α-curcumene (44.7%), 1-octen-3-ol (18.1%), β-curcumene (4.9%), and β-caryophyllene (3.7%).

scholarly journals Comparative Phytochemical Analyses of Resins of Boswellia Species (B. papyrifera (Del.) Hochst., B. neglecta S. Moore, and B. rivae Engl.) from Northwestern, Southern, and Southeastern Ethiopia

2014 ◽  
Vol 2014 ◽  
pp. 1-9 ◽  
Author(s):  
Deribachew Bekana ◽  
Tesfahun Kebede ◽  
Mulugeta Assefa ◽  
Habtemariam Kassa
Keyword(s):  
Mass Spectrometry ◽  
Gas Chromatography ◽  
Essential Oil ◽  
Essential Oils ◽  
Methanol Extract ◽  
Gas Chromatography Mass Spectrometry ◽  
Boswellic Acid ◽  
Methanol Extracts ◽  
Chromatography Mass Spectrometry ◽  
Octyl Acetate

Oleogum resins of B. papyrifera, B. neglecta, and B. rivae were collected from northwestern, southern, and southeastern Ethiopia, and their respective methanol extracts and essential oils were extracted and analyzed by gas chromatography (GC) and gas chromatography-mass spectrometry (GC-MS). The investigation on essential oils led to the identification of 6, 7, and 8 constituents for B. papyrifera, B. neglecta, and B. rivae, respectively. The essential oil of B. papyrifera is mainly characterized by the presence of octyl acetate (57.1–65.7%) and n-octanol (3.4–8.8%). B. neglecta is rich in α-pinene (32.6–50.7%) followed by terpinen-4-ol (17.5–29.9%) and α-thujene (12.7–16.5%), whereas B. rivae was predominated by α-pinene (32.5–66.2%) followed by p-cymene (5.7–21.1%) and limonene (1.1–19.6%). Methanol extracts of the three Boswellia species were found to consist of diterpines (incensole, incensyl acetate and verticilla-4(20),7,11-triene), triterpenes (β-amyrin, α-amyrin, β-amyrenone, and α-amyrenone), nortriterpenes (24-noroleana-3,12-diene and 24-norursa-3,12-diene), and α-boswellic acid. The investigation on the methanol extract showed that only B. papyrifera contains diterpenes and nortriterpenes, whereas B. rivae and B. neglecta consist of only triterpenes. The results indicate that the three Boswellia species were characterized by some terpenes and these terpenoic constituents could be recognized as chemotaxonomical markers for each species.

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