scholarly journals Identification of trans-2-cis-8-Matricaria-ester from the Essential Oil of Erigeron multiradiatus and Evaluation of Its Antileishmanial Potential by in Vitro and in Silico Approaches

ACS Omega ◽  
2019 ◽  
Vol 4 (11) ◽  
pp. 14640-14649 ◽  
Author(s):  
Satish Chandra Pandey ◽  
Devendra Singh Dhami ◽  
Anubhuti Jha ◽  
Girish Chandra Shah ◽  
Awanish Kumar ◽  
...  
Keyword(s):  
Essential Oil ◽  
In Silico ◽  
Matricaria Ester

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

Molecules ◽  
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.

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

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.

scholarly journals In-vitro, in-vivo, and in-silico assessment of radical scavenging and cytotoxic activities of Oliveria decumbens essential oil and its main components

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Tahereh Jamali ◽  
Gholamreza Kavoosi ◽  
Yousef Jamali ◽  
Saeed Mortezazadeh ◽  
Susan K. Ardestani
Keyword(s):  
Nitric Oxide ◽  
Flow Cytometry ◽  
Essential Oil ◽  
Cancer Cells ◽  
In Silico ◽  
Antioxidant Properties ◽  
Radical Scavenging ◽  
Main Components

AbstractWe aimed to explore and compare new insights on the pharmacological potential of Oliveria decumbence essential oil (OEO) and its main components highlighting their antioxidant activity in-vitro, in-vivo, and in-silico and also cytotoxic effects of OEO against A549 lung cancer cells. At first, based on GC–MS analysis, thymol, carvacrol, p-cymene, and γ-terpinene were introduced as basic ingredients of OEO and their in-vitro antioxidant capacity was considered by standard methods. Collectively, OEO exhibited strong antioxidant properties even more than its components. In LPS-stimulated macrophages treated with OEO, the reduction of ROS (Reactive-oxygen-species) and NO (nitric-oxide) and down-regulation of iNOS (inducible nitric-oxide-synthase) and NOX (NADPH-oxidase) mRNA expression was observed and compared with that of OEO components. According to the results, OEO, thymol, and carvacrol exhibited the highest radical scavenging potency compared to p-cymene, and γ-terpinene. In-silico Molecular-Docking and Molecular-Dynamics simulation indicated that thymol and carvacrol but no p-cymene and γ-terpinene may establish coordinative bonds in iNOS active site and thereby inhibit iNOS. However, they did not show any evidence for NOX inhibition. In the following, MTT assay showed that OEO induces cytotoxicity in A549 cancer cells despite having a limited effect on L929 normal cells. Apoptotic death and its dependence on caspase-3 activity and Bax/Bcl2 ratio in OEO-treated cells were established by fluorescence microscopy, flow cytometry, colorimetric assay, and western blot analysis. Additionally, flow cytometry studies demonstrated increased levels of ROS in OEO-treated cells. Therefore, OEO, despite showing antioxidant properties, induces apoptosis in cancer cells by increasing ROS levels. Collectively, our results provided new insight into the usage of OEO and main components, thymol, and carvacrol, into the development of novel antioxidant and anti-cancer agents.

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