In vitro and in silico antioxidant and anti-inflammatory potential of essential oil of Cymbopogon citratus (DC.) Stapf. of North-Western Himalaya

The aim of this study was to explore the composition and evaluate the in silico and in vitro antioxidants and antimicrobial and anti-inflammatory effects of Apium graveolens var. dulce leaves essential oil (AGO) collected from Al-Kharj (Saudi Arabia). AGO was isolated using the hydro-distillation method, and its composition was studied using gas-chromatography-mass Spectrometry (GC–MS), antimicrobial activities using well diffusion assay, and antioxidant and anti-inflammatory activities using spectrophotometric methods. The pharmacological activities of their major compounds were predicted using PASS (prediction of activity spectra for substances) and drug-likening properties by ADME (absorption, distribution, metabolism, and excretion) through web-based online tools. Isocnidilide (40.1%) was identified as the major constituent of AGO along with β-Selinene, Senkyunolide A, Phytyl acetate, and 3-Butylphthalide. AGO exhibited a superior antibacterial activity, and the strongest activity was detected against Gram-positive bacteria and Candida albicans. Additionally, it exhibited a weaker antioxidant potential and stronger anti-inflammatory effects. PASS prediction supported the pharmacological finding, whereas ADMET revealed the safety of AGO. The molecular docking of isocnidilide was carried out for antibacterial (DNA gyrase), antioxidant (tyrosinase), and anti-inflammatory (cyclooxygenase-2) activities. The docking simulation results were involved hydrophilic interactions and demonstrated high binding affinity of isocnidilide for anti-inflammatory protein (cycloxygenase-2). The presence of isocnidilide makes AGO a potential anti-inflammatory and antimicrobial agent. AGO, and its major metabolite isocnidilide, may be a suitable candidate for the future drug development.

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Essential Oil of Cymbopogon Citratus Grown in Umuahia: A Viable Candidate for Anti-Inflammatory and Antioxidant Therapy

Acta Universitatis Cibiniensis Series E Food Technology ◽

10.2478/aucft-2021-0001 ◽

2021 ◽

Vol 25 (1) ◽

pp. 1-14

Author(s):

Uchechi Bliss Onyedikachi ◽

Favour Matthew Awah ◽

Charles Nnanna Chukwu ◽

Emmanuel Ejiofor

Keyword(s):

Essential Oil ◽

Vitamin C ◽

Therapeutic Potential ◽

Preliminary Evidence ◽

Gas Chromatography Mass Spectrometry ◽

Cymbopogon Citratus ◽

Antioxidant Power ◽

Ferric Reducing Antioxidant Power ◽

Anti Inflammatory

Abstract The essential oils of Cymbopogon citratus (EOCC) has found use in medicine, food and chemical industry. This study attempts to provide evidence of its suitability for antioxidant and anti-inflammatory therapy. Total phenol and total flavonoid of EOCC was 49.83±0.39mg GAE/g of extract and 352.82±3.45 µg QEC/g of extract respectively. Gas chromatography-mass spectrometry (GC-MS) analysis of its essential oil (EOCC) showed 25 peaks with myrcenyl acetate (9.703%), caryophyllene (8.997%), citronella (6.383%) been the most abundant. The in vitro anti-inflammatory assay using human red blood cell (HRBC) membrane stabilization shows that at 200µg/mL, the percentage inhibition of EOCC was significantly higher compared to diclofenac both for heat-induced and hypotonic induced haemolysis. 2,2-diphenyl-1-picrylhydrazyl (DPPH) and ferric reducing antioxidant power (FRAP) assays showed a comparable and dose-dependent increase from 50 to 400 μg/mL in relation to vitamin C. Half maximal inhibitory concentration (IC50) of EOCC (73.16±12.89 μg/mL and 656.01±0.01 μmol Fe (II)/L) was remarkably higher compared to that of vitamin C (69.09±4.52 μg/mL and 246.79±0.01 μmol Fe (II)/L) both for DPPH and FRAP assays respectively. In conclusion, results from this study establish preliminary evidence on the therapeutic potential of EOCC in managing inflammation and oxidative stress caused by free radicals.

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Essential oil from Galls formed on leaves of Pistacia atlantica Desf.: New in-vitro and in-silico studies of anti-inflammatory activities

South African Journal of Botany ◽

10.1016/j.sajb.2021.09.024 ◽

2022 ◽

Vol 144 ◽

pp. 464-470

Author(s):

Sifi Ibrahim ◽

Yousfi Mohamed ◽

Benarous Khedidja ◽

Dzoyem Jean Paul ◽

Eloff Jacobus Nicolaas

Keyword(s):

Essential Oil ◽

In Silico ◽

Pistacia Atlantica ◽

In Silico Studies ◽

Anti Inflammatory

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In vitro antioxidant and anti-inflammatory activities of green cardamom essential oil and in silico molecular docking of its major bioactives

Journal of Taibah University for Science ◽

10.1080/16583655.2021.2002550 ◽

2021 ◽

Vol 15 (1) ◽

pp. 757-768

Author(s):

Aftab Alam ◽

Talha jawaid ◽

Pravej Alam

Keyword(s):

Molecular Docking ◽

Essential Oil ◽

In Silico ◽

Green Cardamom ◽

Anti Inflammatory ◽

In Silico Molecular Docking

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In silico and In vitro evaluation of the anti-inflammatory and antioxidant potential of Cymbopogon citratus from North-western Himalayas

10.1101/2020.05.31.124982 ◽

2020 ◽

Cited By ~ 1

Author(s):

Deeksha Salaria ◽

Rajan Rolta ◽

Nitin Sharma ◽

Kamal Dev ◽

Anuradha Sourirajan ◽

...

Keyword(s):

In Silico ◽

Chemical Constituents ◽

Radical Scavenging ◽

Inflammatory Activity ◽

Perennial Herb ◽

Binding Potential ◽

Western Himalayas ◽

Cymbopogon Citratus ◽

Anti Inflammatory

AbstractCymbopogon citratus which is an aromatic perennial herb belonging to family Gramineae is known for its application in food and healthcare industry. The present study attempts to evaluate the potential of essential oil from Cymbopogon citratus (CEO) as an anti-inflammatory and antioxidant agent. CEO showed significant DPPH radical scavenging activity (IC50 - 91.0 ± 9.25 µg/ml), as compared to Ascorbic acid (IC50-33.38 ± 2.29 µg/ml). CEO also exhibited significant in-vitro anti-inflammatory activity with IC50 - 397.11± 1.45µg/ml) as compared to diclofenac sodium (IC50 - 682.98 ± 7.47 µg/ml). Chemical constituents of the oil was determined using Gas Chromatography/Mass Spectroscopy, showed that 8-methyl-3,7-Nonadien-2-one (E), α-Pinene, limonene, citral, limonene oxide and Epoxy-α-terpenyl acetate were the major constituents. The in silico molecular docking study showed phytocompounds of CEO (Caryophyllene oxide and β-caryophyllene) have considerable binding potential with 1HD2 and 5IKQ receptors. PASS prediction of these phytocompounds also confirmed strong anti-inflammatory activity of C. citratus. The ADMET analysis also showed that these phytocompounds are safer to replace the synthetic drugs with side effects. This work establishes the anti inflammatory potential of CEO as an alternative to existing therapeutic approach to treatment of inflammation and also natural source of antioxidant compounds.

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Comparative Analysis of In-Vitro Biological Activities of Methyl Eugenol Rich Cymbopogon khasianus Hack., Leaf Essential Oil with Pure Methyl Eugenol Compound

Current Pharmaceutical Biotechnology ◽

10.2174/1389201021666200217113921 ◽

2020 ◽

Vol 21 (10) ◽

pp. 927-938 ◽

Cited By ~ 7

Author(s):

Roktim Gogoi ◽

Rikraj Loying ◽

Neelav Sarma ◽

Twahira Begum ◽

Sudin K. Pandey ◽

...

Keyword(s):

Chemical Composition ◽

Essential Oil ◽

Biological Activities ◽

Methyl Eugenol ◽

Dpph Assay ◽

Pure Compound ◽

Allium Cepa Assay ◽

Anti Inflammatory ◽

Lemongrass Essential Oil

Background: The essential oil of methyl eugenol rich Cymbopogon khasianus Hack. was evaluated and its bioactivities were compared with pure methyl eugenol. So far, methyl eugenol rich essential oil of lemongrass was not studied for any biological activities; hence, the present study was conducted. Objective: This study examined the chemical composition of essential oil of methyl eugenol rich Cymbopogon khasianus Hack., and evaluated its antioxidant, anti-inflammatory, antimicrobial, and herbicidal properties and genotoxicity, which were compared with pure compound, methyl eugenol. Material and Methods: Methyl eugenol rich variety of Cymbopogon khasianus Hack., with registration no. INGR18037 (c.v. Jor Lab L-9) was collected from experimental farm CSIR-NEIST, Jorhat, Assam (26.7378°N, 94.1570°E). The essential oil wasobtained by hydro-distillation using a Clevenger apparatus. The chemical composition of the essential oil was evaluated using GC/MS analysis and its antioxidant (DPPH assay, reducing power assay), anti-inflammatory (Egg albumin denaturation assay), and antimicrobial (Disc diffusion assay, MIC) properties, seed germination effect and genotoxicity (Allium cepa assay) were studied and compared with pure Methyl Eugenol compound (ME). Results: Major components detected in the Essential Oil (EO) through Gas chromatography/mass spectroscopy analysis were methyl eugenol (73.17%) and β-myrcene (8.58%). A total of 35components were detected with a total identified area percentage of 98.34%. DPPH assay revealed considerable antioxidant activity of methyl eugenol rich lemongrass essential oil (IC50= 2.263 μg/mL), which is lower than standard ascorbic acid (IC50 2.58 μg/mL), and higher than standard Methyl Eugenol (ME) (IC50 2.253 μg/mL). Methyl eugenol rich lemongrass EO showed IC50 38.00 μg/mL, ME 36.44 μg/mL, and sodium diclofenac 22.76 μg/mL, in in-vitro anti-inflammatory test. Moderate antimicrobial activity towards the 8 tested microbes was shown by methyl eugenol rich lemongrass essential oil whose effectiveness against the microbes was less as compared to pure ME standard. Seed germination assay further revealed the herbicidal properties of methyl eugenol rich essential oil. Moreover, Allium cepa assay revealed moderate genotoxicity of the essential oil. Conclusion: This paper compared the antioxidant, anti-inflammatory, antimicrobial, genotoxicity and herbicidal activities of methyl eugenol rich lemongrass with pure methyl eugenol. This methyl eugenol rich lemongrass variety can be used as an alternative of methyl eugenol pure compound. Hence, the essential oil of this variety has the potential of developing cost-effective, easily available antioxidative/ antimicrobial drugs but its use should be under the safety range of methyl eugenol and needs further clinical trials.

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

Antioxidants ◽

10.3390/antiox10071081 ◽

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.

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