Chemical Profile of Ruta graveolens, Evaluation of the Antioxidant and Antibacterial Potential of Its Essential Oil, and Molecular Docking Simulations

2021 ◽  
Vol 11 (24) ◽  
pp. 11753
Author(s):  
Călin Jianu ◽  
Ionuț Goleț ◽  
Daniela Stoin ◽  
Ileana Cocan ◽  
Gabriel Bujancă ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Essential Oil ◽  
Radical Scavenging ◽  
Gas Chromatography Mass Spectrometry ◽  
Ruta Graveolens ◽  
Docking Analysis ◽  
Docking Simulations ◽  
Β Carotene ◽  
Antibacterial Potential

The research aimed to investigate the chemical composition and antioxidant and antibacterial potential of the essential oil (EO) isolated from the aerial parts (flowers, leaves, and stems) of Ruta graveolens L., growing in western Romania. Ruta graveolens L. essential oil (RGEO) was isolated by steam distillation (0.29% v/w), and the content was assessed by gas chromatography-mass spectrometry (GC-MS). Findings revealed that 2-Undecanone (76.19%) and 2-Nonanone (7.83%) followed by 2-Undecanol (1.85%) and 2-Tridecanone (1.42%) are the main detected compounds of the oil. The RGEO exerted broad-spectrum antibacterial and antifungal effects, S. pyogenes, S. aureus, and S. mutans being the most susceptible tested strains. The antioxidant activity of RGEO was assessed by peroxide and thiobarbituric acid value, 1,1-diphenyl-2-picrylhydrazyl radical (DPPH), and β-carotene/linoleic acid bleaching testing. The results indicated moderate radical scavenging and relative antioxidative activity in DPPH and β-carotene bleaching tests. However, between the 8th and 16th days of the incubation period, the inhibition of primary oxidation compounds induced by the RGEO was significantly stronger (p < 0.001) than butylated hydroxyanisole (BHA). Molecular docking analysis highlighted that a potential antimicrobial mechanism of the RGEO could be exerted through the inhibition of D-Alanine-d-alanine ligase (DDl) by several RGEO components. Docking analysis also revealed that a high number RGEO components could exert a potential in vitro protein-targeted antioxidant effect through xanthine oxidase and lipoxygenase inhibition. Consequently, RGEO could be a new natural source of antiseptics and antioxidants, representing an option for the use of synthetic additives in the food and pharmaceutical industry.

scholarly journals Chemical Composition, In Vitro and In Silico Antioxidant Potential of Melissa officinalis subsp. officinalis Essential Oil

Antioxidants ◽  
2021 ◽  
Vol 10 (7) ◽  
pp. 1081
Author(s):  
Matilda Rădulescu ◽  
Călin Jianu ◽  
Alexandra Teodora Lukinich-Gruia ◽  
Marius Mioc ◽  
Alexandra Mioc ◽  
...  
Keyword(s):  
Antioxidant Activity ◽  
Chemical Composition ◽  
Essential Oil ◽  
In Silico ◽  
Antioxidant Properties ◽  
Radical Scavenging ◽  
Inhibitory Effect ◽  
Melissa Officinalis ◽  
Β Carotene

The investigation aimed to study the in vitro and in silico antioxidant properties of Melissa officinalis subsp. officinalis essential oil (MOEO). The chemical composition of MOEO was determined using GC–MS analysis. Among 36 compounds identified in MOEO, the main were beta-cubebene (27.66%), beta-caryophyllene (27.41%), alpha-cadinene (4.72%), caryophyllene oxide (4.09%), and alpha-cadinol (4.07%), respectively. In vitro antioxidant properties of MOEO have been studied in 2,2’-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) (ABTS) and 2,2-diphenyl-1-picrylhydrazyl (DPPH) free-radical scavenging, and inhibition of β-carotene bleaching assays. The half-maximal inhibitory concentration (IC50) for the radical scavenging abilities of ABTS and DPPH were 1.225 ± 0.011 μg/mL and 14.015 ± 0.027 μg/mL, respectively, demonstrating good antioxidant activity. Moreover, MOEO exhibited a strong inhibitory effect (94.031 ± 0.082%) in the β-carotene bleaching assay by neutralizing hydroperoxides, responsible for the oxidation of highly unsaturated β-carotene. Furthermore, molecular docking showed that the MOEO components could exert an in vitro antioxidant activity through xanthine oxidoreductase inhibition. The most active structures are minor MOEO components (approximately 6%), among which the highest affinity for the target protein belongs to carvacrol.

scholarly journals Ducrosia ismaelis Asch. essential oil: chemical composition profile and anticancer, antimicrobial and antioxidant potential assessment

2020 ◽  
Vol 18 (1) ◽  
pp. 175-184 ◽  
Author(s):  
Ramzi A. Mothana ◽  
Fahd A. Nasr ◽  
Jamal M. Khaled ◽  
Omar M. Noman ◽  
Nael Abutaha ◽  
...  
Keyword(s):  
Gas Chromatography ◽  
Essential Oil ◽  
Antioxidant Activities ◽  
Radical Scavenging ◽  
Gas Chromatography Mass Spectrometry ◽  
Moderate Activity ◽  
Antioxidant Agent ◽  
Total Oil ◽  
Β Carotene ◽  
Mcf 7

AbstractThe essential oil of Ducrosia ismaelis Asch. (Apiaceae) that grows wild in Saudi Arabia was investigated utilizing gas chromatography (GC), and gas chromatography-mass spectrometry. Fifty constituents were characterized, representing 96.1% of the total oil. The D. ismaelis essential oil (DIEO) was distinguished by a high composition of oxygenated monoterpenes (51.6%). Decanal (40.6%), α-pinene (15.1%) and dodecanal (13.7%) were the fundamental components. Additionally, DIEO was evaluated for its cytotoxic, antibacterial, antifungal and antioxidant activities. DIEO revealed a great cytotoxic effectiveness against the tested cancer cell lines with IC50 values between 66.2 and 137.3 μg/mL particularly against MCF-7 cancer cells. Furthermore, the induction of apoptosis against MCF-7 cells has been asserted using staining assay (annexin VFITC and/or propidium iodide (PI) dyes) and flow cytometry technique. The DIEO possessed a strong antimicrobial activity against Gram-positive bacterial and fungal strains with MIC-values between 0.07 and 0.31 mg/ml. The values of MBC or MFC were almost once higher than those of MIC’s. Moreover, the β-carotene-bleaching and DPPH free radical-scavenging tests showed that DIEO had a moderate activity (68%) as an antioxidant agent in decolouring of the β-carotene at 1.0 mg/mL and a moderate radical scavenging for DPPH (66 and 72%) at 0.50 and 1.0 mg/mL.

scholarly journals Antioxidant and Antimicrobial Properties of the Essential Oil and Extracts ofZanthoxylum alatumGrown in North-Western Himalaya

2013 ◽  
Vol 2013 ◽  
pp. 1-9 ◽  
Author(s):  
Sanjay Guleria ◽  
A. K. Tiku ◽  
Apurva Koul ◽  
Sahil Gupta ◽  
Gurjinder Singh ◽  
...  
Keyword(s):  
Essential Oil ◽  
Methanolic Extract ◽  
Micrococcus Luteus ◽  
Radical Scavenging Activity ◽  
Radical Scavenging ◽  
Reducing Power ◽  
Preparative Thin Layer Chromatography ◽  
Gas Chromatography Mass Spectrometry ◽  
Curvularia Lunata

The essential oil obtained from the fresh leaves ofZanthoxylum alatumwas analysed by gas chromatography/mass spectrometry (GC/MS). Fourteen components were identified, and linalool (30.58%), 2-decanone (20.85%),β-fenchol (9.43%), 2-tridecanone (8.86%),β-phellandrene (5.99%), Sabinene (4.82%), andα-pinene (4.11%) were the main components. The EO and methanolic extract ofZ. alatumexhibited potent antifungal activity againstAlternaria alternata,Alternaria brassicae, andCurvularia lunata. The EO also showed significant antibacterial activity againstBacillus subtilis,Micrococcus luteus,Staphylococcus aureus, andEscherichia coli. Further, antimicrobial constituents of the EO were isolated by bioautography and preparative thin layer chromatography (PTLC) and identified asβ-fenchol and linalool using GC/MS analysis. In addition to this, the free radical scavenging activity and antioxidant potential of EO and methanolic extract/fractions ofZ. alatumwere also investigated usingin vitroassays including scavenging ability against DPPH•, reducing power and chelating ability on Fe2+ions. Our results demonstrate thatZ. alatumcould be used as a resource of antioxidant and antimicrobial compounds which may find applications in food and pesticide industries.

scholarly journals Composition, In Vitro Antioxidant and Antimicrobial Activities of Essential Oil and Oleoresins Obtained from Black Cumin Seeds (Nigella sativaL.)

2014 ◽  
Vol 2014 ◽  
pp. 1-10 ◽  
Author(s):  
Sunita Singh ◽  
S. S. Das ◽  
G. Singh ◽  
Carola Schuff ◽  
Marina P. de Lampasona ◽  
...  
Keyword(s):  
Essential Oil ◽  
Ethyl Acetate ◽  
Linseed Oil ◽  
Radical Scavenging ◽  
Thiobarbituric Acid ◽  
Antimicrobial Activities ◽  
Gas Chromatography Mass Spectrometry ◽  
Diffusion Method ◽  
Black Cumin

Gas chromatography-mass spectrometry (GC-MS) analysis revealed the major components in black cumin essential oils which were thymoquinone (37.6%) followed by p-cymene (31.2%),α-thujene (5.6%), thymohydroquinone (3.4%), and longifolene (2.0%), whereas the oleoresins extracted in different solvents contain linoleic acid as a major component. The antioxidant activity of essential oil and oleoresins was evaluated against linseed oil system at 200 ppm concentration by peroxide value, thiobarbituric acid value, ferric thiocyanate, ferrous ion chelating activity, and 1,1-diphenyl-2-picrylhydrazyl radical scavenging methods. The essential oil and ethyl acetate oleoresin were found to be better than synthetic antioxidants. The total phenol contents (gallic acid equivalents, mg GAE per g) in black cumin essential oil, ethyl acetate, ethanol, and n-hexane oleoresins were calculated as11.47±0.05,10.88±0.9,9.68±0.06, and8.33±0.01, respectively, by Folin-Ciocalteau method. The essential oil showed up to 90% zone inhibition againstFusarium moniliformein inverted petri plate method. Using agar well diffusion method for evaluating antibacterial activity, the essential oil was found to be highly effective against Gram-positive bacteria.

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 Chemical Composition, Antibacterial and Antioxidant Activity of the Essential Oil of Bupleurum longiradiatum

2010 ◽  
Vol 5 (7) ◽  
pp. 1934578X1000500 ◽  
Author(s):  
Baojun Shi ◽  
Wei Liu ◽  
Shao-peng Wei ◽  
Wen-jun Wu
Keyword(s):  
Lipid Peroxidation ◽  
Antioxidant Activity ◽  
Essential Oil ◽  
Radical Scavenging Activity ◽  
Radical Scavenging ◽  
Gas Chromatography Mass Spectrometry ◽  
Dpph Radical ◽  
Bacterial Strains ◽  
Bupleurum Longiradiatum

The essential oil from the roots of Bupleurum longiradiatum, obtained by hydrodistillation was analyzed by gas chromatography/mass spectrometry (GC/MS) and evaluated for antimicrobial activity and antioxidant activity. Fifty-one compounds were identified, representing 99.3% of the total oil. The major constituents were thymol (7.0%), butylidene phthalide (6.8%), 5-indolol (5.6%), heptanal (5.3%), 4-hydroxy-2-methylacetophenone (5.3%), 4,5-diethyl-octane (5.3%), bormeol (5.1%) and hexanoic acid (5.1%). The oil was tested against 4 bacteria at different concentrations using disc diffusion and 96-well dilution methods. The inhibition zones and minimum inhibitory concentration values for bacterial strains were in the range of 7.0–18.0 mm and 250 −500 μg/mL, respectively. The in vitro antioxidant activity was assessed by DPPH radical scavenging and inhibition of lipid peroxidation methods. The oil showed a potent free radical scavenging activity, as evidenced by the low IC50 value for DPPH radical (566.2μg/mL) and inhibition of lipid peroxidation (induced by FeSO4, H2O2 and CCl4) with IC50 values of 275.2 μg/mL, 296.9 μg/mL and 118.7 μg/mL, respectively.

scholarly journals Assessment of Antioxidant effect of the essential oil and methanol extract of Centaurea dimorpha Viv. aerial parts from Algeria.

2019 ◽  
Vol 6 (1) ◽  
pp. 54-62
Author(s):  
Abdelwahab Belkassam ◽  
Amar Zellagui ◽  
Noureddine Gherraf ◽  
Guido Flamini ◽  
Pier Luigi Cioni ◽  
...  
Keyword(s):  
Essential Oil ◽  
Essential Oils ◽  
Methanol Extract ◽  
Methanolic Extract ◽  
Radical Scavenging ◽  
Gas Chromatography Mass Spectrometry ◽  
Tetradecanoic Acid ◽  
Aerial Parts ◽  
In Vitro Antioxidant Activity

Abstract The essential oils obtained by hydrodistillation of aerial parts of Centaurea dimorpha Viv. were analyzed by means of gas chromatography-mass spectrometry (GC-MS). The main constituents were Caryophyllene oxide (09.88%), limonene (5.73%), tetradecanoic acid (5.68%), spathulenol (5.44%), methyl hexadecanoate (4.45%), and α-pinene (03.08%). To our best knowledge this is the first study of essential oils from the aerial parts of Centaurea dimorpha growing in Algeria. Moreover the essential oil and methanolic extract were screened for their possible in vitro antioxidant activity by DPPH free radical-scavenging test. The findings showed that the percentage inhibition is 10.67 and 77.01 respectively at a concentration of 1mole/L.

scholarly journals Antioxidant and α-Glucosidase Inhibitory Activities of Fisetin

2018 ◽  
Vol 13 (11) ◽  
pp. 1934578X1801301 ◽  
Author(s):  
Yike Yue ◽  
Yongsheng Chen ◽  
Sheng Geng ◽  
Guizhao Liang ◽  
Benguo Liu
Keyword(s):  
Antioxidant Activity ◽  
Molecular Docking ◽  
Medicinal Plants ◽  
Hydrogen Bonds ◽  
Competitive Inhibition ◽  
Radical Scavenging ◽  
Docking Analysis ◽  
Inhibitory Activities ◽  
Molecular Docking Analysis

Fisetin is a flavonoid widespread in vegetables, fruits and medicinal plants. The in vitro antioxidant and α-glucosidase inhibitory activities of fisetin were systemically investigated in this study. The DPPH and ABTS radical scavenging performance of fisetin was higher than that of BHA. In the ORAC and PSC assays, fisetin also exhibited strong antioxidant activity. The α-glucosidase inhibitory activity of fisetin (IC50, 9.38±0.35 μg/mL) was significantly superior to that of acarbose (IC50, 1.07±0.15 mg/mL). Its inhibition type was determined to be a mixed competitive and non-competitive inhibition mode. Molecular docking analysis suggested it could exert the α-glucosidase inhibitory role by forming hydrogen bonds with the TRP391, ASP392, ARG428 and ASP568 residues of α-glucosidase.

scholarly journals In Silico and In Vitro Evaluation of the Antimicrobial and Antioxidant Potential of Mentha × smithiana R. GRAHAM Essential Oil from Western Romania

Foods ◽  
2021 ◽  
Vol 10 (4) ◽  
pp. 815
Author(s):  
Călin Jianu ◽  
Daniela Stoin ◽  
Ileana Cocan ◽  
Ioan David ◽  
Georgeta Pop ◽  
...  
Keyword(s):  
Antioxidant Activity ◽  
Linoleic Acid ◽  
Essential Oil ◽  
In Silico ◽  
Cumulative Effect ◽  
Antioxidant Potential ◽  
Gas Chromatography Mass Spectrometry ◽  
Pharmaceutical Industries ◽  
Β Carotene

This study was conducted to identify the volatile compounds of Mentha × smithiana essential oil (MSEO) and evaluate its antioxidant and antibacterial potential. The essential oil (EO) content was assessed by gas chromatography–mass spectrometry (GC-MS). Carvone (55.71%), limonene (18.83%), trans-carveol (3.54%), cis-carveol (2.72%), beta-bourbonene (1.94%), and caryophyllene oxide (1.59%) were the main identified compounds. The MSEO displayed broad-spectrum antibacterial effects and was also found to be the most effective antifungal agent against Candida albicans and Candida parapsilosis. The antioxidant activity of MSEO was tested against cold-pressed sunflower oil by peroxide, thiobarbituric acid, 1,1-diphenyl-2-picrylhydrazyl radical (DPPH), and β-carotene/linoleic acid bleaching methods. The EO showed strong antioxidant effects as reflected by IC50 values of 0.83 ± 0.01 mg/mL and relative antioxidative activity of 87.32 ± 0.03% in DPPH and β-carotene/linoleic acid bleaching assays, respectively. Moreover, in the first 8 days of the incubation period, the inhibition of primary and secondary oxidation compounds induced by the MSEO (0.3 mg/mL) was significantly stronger (p < 0.05) than that of butylated hydroxyanisole. In silico molecular docking studies were conducted to highlight the underlying antimicrobial mechanism as well as the in vitro antioxidant potential. Recorded data showed that the antimicrobial activity of MSEO compounds could be exerted through the D-Alanine-d-alanine ligase (DDl) inhibition and may be attributed to a cumulative effect. The most active compounds are minor components of the MSEO. Docking results also revealed that several mint EO components could exert their in vitro antioxidant activity by employing xanthine oxidase inhibition. Consequently, MSEO could be a new natural source of antioxidants and antiseptics, with potential applications in the food and pharmaceutical industries as an alternative to the utilization of synthetic additives.

scholarly journals GCMS BASED METABOLIC PROFILING OF ESSENTIAL OIL OF CITRUS MACROPTERA MONTRUZ. LEAVES AND PEEL, ASSESSMENT OF IN VITROANTIOXIDANT AND ANTI-INFLAMMATORY ACTIVITY

2017 ◽  
Vol 9 (9) ◽  
pp. 107
Author(s):  
Nongalleima Khumukcham ◽  
T Ajungla ◽  
Chingakham Brajakishore Singh
Keyword(s):  
Essential Oil ◽  
Antioxidant Activities ◽  
Radical Scavenging ◽  
Reducing Power ◽  
Volatile Oil ◽  
Inflammatory Activity ◽  
Gas Chromatography Mass Spectrometry ◽  
Anti Oxidant ◽  
Anti Inflammatory

Objective: The present investigation was designed for Gas Chromatography Mass Spectrometry (GCMS) based metabolite profiling of Citrus macroptera Montruz. Leaves and peel oils followed by assessment of in vitro antioxidant and anti-inflammatory activity.Methods: Essential oil was extracted from leaves and peels of Citrus macroptera Montruz. The oil samples were subjected to GCMS analysis using Shimadzu GCMS-QP2010 equiped with an AOC-2oi auto-injector and AOC-2os autosampler units. In vitro antioxidant activities were evaluated using DPPH radical scavenging, reducing power and nitric oxide reducing method. In vitro anti-inflammatory activity was evaluated using protease inhibitory assay, heat induced haemolysis and albumin denaturation assay.Results: Both the peels and leaves of Citrus macroptera Montruz. Yielded good amount of essential oil. 57 compounds each were identified from leaves as well as peel of C. macroptera. 10 common compounds have been detected in both the oil samples. Peels oil showed IC50 at 118.07 µg/ml and that of leaves showed IC50 at 252.93 µg/ml in DPPH (1, 1-diphenyl-2-picrylhydrazyl) assay. In reducing assay, peel and leaves oil showed IC50 at 122.5 µg/ml and 208.24 µg/ml. In albumin denaturation, the peels showed IC50 at 73.91 µg/ml and that of leaves showed IC50 at 87.48 µg/ml.Conclusion: The oil yield denotes peel as better source of volatile oil than leaves. Essential oil of peel showed more anti-oxidant and anti-inflammatory activity than that of leaves essential oil.

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