Tarragon essential oil as a source of bioactive compounds with anti-quorum sensing and anti-proteolytic activity against Pseudomonas spp. isolated from fish – in vitro, in silico and in situ approaches

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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Anti-oxidative and anti-hyperglycemic properties of Agastache foeniculum essential oil and oily fraction in hyperglycemia-stimulated and lipopolysaccharide-stimulated macrophage cells: In vitro and in silico studies

Journal of Ethnopharmacology ◽

10.1016/j.jep.2021.114814 ◽

2021 ◽

pp. 114814

Author(s):

Fatemeh Najafi ◽

Gholamreza Kavoosi ◽

Roghayeh Siahbalaei ◽

Amina Kariminia

Keyword(s):

Essential Oil ◽

In Silico ◽

Macrophage Cells ◽

In Silico Studies

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

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.2021.2001371 ◽

2021 ◽

pp. 1-15

Author(s):

Deeksha Salaria ◽

Rajan Rolta ◽

Nitin Sharma ◽

Chirag N. Patel ◽

Arabinda Ghosh ◽

...

Keyword(s):

Essential Oil ◽

In Silico ◽

Western Himalaya ◽

Cymbopogon Citratus ◽

Anti Inflammatory ◽

North Western

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Determination of Chemical Composition, In Vitro and In Silico Evaluation of Essential Oil from Leaves of Apium graveolens Grown in Saudi Arabia

Molecules ◽

10.3390/molecules26237372 ◽

2021 ◽

Vol 26 (23) ◽

pp. 7372

Author(s):

Ahmed I. Foudah ◽

Mohammed H. Alqarni ◽

Aftab Alam ◽

Mohammad Ayman Salkini ◽

Pravej Alam ◽

...

Keyword(s):

Saudi Arabia ◽

Essential Oil ◽

In Silico ◽

Docking Simulation ◽

Antimicrobial Activities ◽

Apium Graveolens ◽

Gas Chromatography Mass Spectrometry ◽

Major Constituent ◽

Anti Inflammatory

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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Chemical profile and antiperiodontal potential of Thymus linearis Benth. Essential oil using ADMET prediction, In silico and in vitro tools

Main Group Chemistry ◽

10.3233/mgc-210115 ◽

2021 ◽

pp. 1-16

Author(s):

Abdul Rafey ◽

Aqsa Batool ◽

Muhammad Kamran ◽

Samiullah Khan ◽

Muhammad Akram ◽

...

Keyword(s):

Essential Oil ◽

In Silico ◽

Treatment Options ◽

Significant Inhibition ◽

Bacterial Biofilm ◽

Health Concern ◽

Major Constituent ◽

Antimicrobial Studies ◽

Development Of Resistance

Periodontitis is an important health concern that is associated with long term complications. Development of resistance to antibiotics limits the treatment options in periodontitis. We investigated Thymus linearis essential oil for treatment of periodontitis. The essential oil was collected using hydrodistillation and characterized using GC-MS. The constituents were further analyzed for druglikeness, ADMET properties and molecular docking using transcription regulators 2UV0 and 3QP5. The GC-MS results revealed that carvacrol was a major constituent (76.26%) followed by caryophyllene oxide (6.83%) and L-borneol (6.08%). The in vitro antimicrobial studies showed significant inhibition against Staphylococcus aureus, Staphylococcus epidermidis and Pseudomonas aeruginosa (MIC range 0.024 –0.312μg/mL). The essential oil showed a good inhibition of bacterial biofilm produced by S. aureus (72%) and S. epidermidis (70%). Finally, the antiquorum sensing property (30 mm zone of inhibition) was recorded with violacein inhibition (58%). Based on in silico and in vitro findings, it was concluded that T. linearis essential oil can be used for the treatment of periodontal infections.

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