Chemical composition/pharmacophore modelling- based, virtual screening, molecular docking and dynamic simulation studies for the discovery of novel superoxide dismutase (<i>SODs</i>) of bioactive molecules from aerial parts of <i>Inula Montana</i> as antioxydant’s agents

Achiri, Radja; Mesli, Fouzia; Benomari, Fatima Zohra; Djabou, Nassim; Tabti, Boufeldja; Muselli, Alain; Dib, Mohammed El Amine

doi:10.1080/07391102.2021.1971563

Cited by 6 publications

(4 citation statements)

References 66 publications

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“…Other natural compounds explored in recent examinations include, for example, essential oils, which represent alternatives to natural and synthetic antioxidant agents [ 66 , 67 ]. Among these, the essential oil of Inula montana , containing the E,E-farnesyl acetate was shown to be a new inhibitor with potent activity towards superoxide dismutase (SOD) and ctDNA inhibition [ 68 ]. Another area of recent interest is hydroxytyrosol (HT), the major phenolic compound in olive oil.…”

Section: From the Experimental Aspects To Translational Medicine: Ant...mentioning

confidence: 99%

Oxidative Stress in the Pathogenesis of Aorta Diseases as a Source of Potential Biomarkers and Therapeutic Targets, with a Particular Focus on Ascending Aorta Aneurysms

et al. 2022

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Aorta diseases, such as ascending aorta aneurysm (AsAA), are complex pathologies, currently defined as inflammatory diseases with a strong genetic susceptibility. They are difficult to manage, being insidious and silent pathologies whose diagnosis is based only on imaging data. No diagnostic and prognostic biomarkers or markers of outcome have been known until now. Thus, their identification is imperative. Certainly, a deep understanding of the mechanisms and pathways involved in their pathogenesis might help in such research. Recently, the key role of oxidative stress (OS) on the pathophysiology of aorta disease has emerged. Here, we describe and discuss these aspects by revealing some OS pathways as potential biomarkers, their underlying limitations, and potential solutions and approaches, as well as some potential treatments.

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Section: From the Experimental Aspects To Translational Medicine: Ant...mentioning

confidence: 99%

Oxidative Stress in the Pathogenesis of Aorta Diseases as a Source of Potential Biomarkers and Therapeutic Targets, with a Particular Focus on Ascending Aorta Aneurysms

et al. 2022

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“…It is reported that volatile compounds such as epi‐α‐muurolol and α‐cadinol may be moderate inhibitors of E. coli DNA gyrase subunit B, penicillin‐binding protein 2X, and penicillin‐binding protein 3 of Pseudomonas aeruginosa . It is also emphasized that some components may similarly act as a superoxide dismutase and ctDNA inhibitor [64] …”

Section: Resultsmentioning

confidence: 99%

“…It is also emphasized that some components may similarly act as a superoxide dismutase and ctDNA inhibitor. [64] Figure 2. Amplification products obtained from DNA samples of Amaranthus retroflexus seeds treated with essential oils extracted from Thuja orientalis using primers 28, 29, 25, and 27, respectively.…”

Section: Molecular Docking Studies For Eo Content and B-dna Interactionmentioning

confidence: 99%

In vitro Genotoxicity and In silico Docking Analyses of the Essential Oils of Thuja orientalis

BOZARI

2024

Chemistry & Biodiversity

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Two main objectives were pursued to assess the reliability of Thuja orientalis essential oils (TOEO). The first objective was to extract TOEO, analyze them by GC‐MS, and determine their in vitro genotoxicity against selected plants using the RAPD‐PCR method. The second objective was to evaluate the in‐silico toxicity of TOEO. The binding sites and energies of each content was calculated against B‐DNA. In‐silico analyses were performed using a simulation program, AutoDock Vina, and Toxicity Estimation Software Tools. 3‐carene, cedrol, and 2‐pinene were identified as the predominant components. In vitro studies showed that the TOEO had a more significant impact on reducing genomic stability in wheat compared to the amaranth. The lowest stability was determined as 39.78% in wheat and 53.58% in amaranth. Cedrol (‐5,7 kcal/mol) and selinene (‐5,6 kcal/mol) exhibited the highest binding affinity. The toxicity test indicated that components other than cyclohexene may have toxic effects, none of them were predicted to be mutagenic, and LD50 (mol/kg) values could vary between 1.33 and 1.55.

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“…Modern lifestyles expose humans to multiple sources of stress and pollution, industrial foods being on first the line, especially since they have been proven to have risks for dysregulating the immune system, as well as for disruptions of the endocrine system [1]. As an alternative, natural products based on aromatic and medicinal plants and their extracts, such as essential oils, have gained interest over the last decade.…”

Section: Introductionmentioning

confidence: 99%

Chemical Variability and Chemotype Concept of Essential Oils from Algerian Wild Plants

Benomari,

Sarazin,

Chaib

et al. 2023

Molecules

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The chemical compositions of eleven wild species of aromatic and medicinal plants indigenous to Algeria, including Thymus, Mentha, Rosmarinus, Lavandula, and Eucalyptus, were analyzed. The identification of the chemical composition of each oil was conducted using GC-FID and GC-MS capillary gas chromatography. The study investigated the chemical variability of the essential oils based on several parameters. These included the impact of the vegetative cycle on oil composition, variations among subspecies of the same species, variations among species within the same genus, the influence of environmental factors on composition variations within a species, chemo typing, and the genetic factors (such as hybridization) contributing to chemical variability. The concepts of chemotaxonomy, chemotype, and chemical markers were examined to understand their limitations and emphasize the importance of regulating the use of essential oils derived from wild plants. The study advocates for an approach that involves the domestication of wild plants and screening their chemical compositions according to more specific standards for each commercially available oil. Lastly, the nutritional implications and the variability of nutritional impact based on the chemical composition of the essential oils will be discussed.

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Chemical composition/pharmacophore modelling- based, virtual screening, molecular docking and dynamic simulation studies for the discovery of novel superoxide dismutase (SODs) of bioactive molecules from aerial parts of Inula Montana as antioxydant’s agents

Cited by 6 publications

References 66 publications

Oxidative Stress in the Pathogenesis of Aorta Diseases as a Source of Potential Biomarkers and Therapeutic Targets, with a Particular Focus on Ascending Aorta Aneurysms

Oxidative Stress in the Pathogenesis of Aorta Diseases as a Source of Potential Biomarkers and Therapeutic Targets, with a Particular Focus on Ascending Aorta Aneurysms

In vitro Genotoxicity and In silico Docking Analyses of the Essential Oils of Thuja orientalis

Chemical Variability and Chemotype Concept of Essential Oils from Algerian Wild Plants

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