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Microemulsion of <italic>Medicago marina</italic> Essential Oil: <italic>In Vitro</italic> Evaluation of Antimicrobial, Antibiofilm, Anticoagulant Effects, and <italic>In Silico</italic> Studies Involving Molecular Docking and ADME Prediction.
- Source :
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Journal of Computational Biophysics & Chemistry . Nov2024, p1-21. 21p. - Publication Year :
- 2024
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Abstract
- This work characterizes microemulsions of <italic>Medicago marina</italic> essential oil and evaluates their antimicrobial, antibiofilm, and anticoagulant effects. <italic>Medicago marina</italic> L. aerial parts essential oil was hydro-distilled and analyzed by gas chromatography-FID and gas chromatography/mass spectrometry (GC/MS) for the first time from the Tunisian chemotype. The microemulsion was prepared using an oil/water formulation with a biopolymer (Arabic gum) and surfactant (Tween 20). Antibacterial and antifungal activities were evaluated using the microbroth dilution method, while anticoagulant activity was tested <italic>in vitro</italic> using prothrombin time (PT) and aPTT tests. Eventually, the binding affinities and molecule’s interactions of the main chemicals with the operational locations of C (30) carotenoid dehydrosqualene synthase and cytidine deaminase were explored. The essential oil contained 71 compounds of which 87.6% were identified. Major compounds were β-ionone (17.67%), 1-methyleugenol (10.75%), eugenol (8.86%), β-damascenone (4.33%), and α-humulene (4.32%). A microemulsion with a diameter of 1.63 μ m, a polydispersity index of 0.17, a zeta potential of –40.8 mV and a pH of 6 was obtained and it showed the highest antibacterial potential against a multitude of microbes, with low MICs varying between 0.406 mg/mL and 3.25 mg/mL. Significant antibiofilm activity was observed with over 80% inhibition at 4 × MIC concentration. It showed better anticoagulant activity than heparin, with PT and aPTT values of 19.5 s and 57 s, respectively, at 10 mg/mL. Molecular docking showed that “(E)-β-ionone” had the highest binding scores. Notable pharmacokinetic and drug-like qualities were found in the obtained molecules after establishing ADME profiling. As a result, <italic>Medicago marina</italic> L. Essential oil microemulsion can be used in food processing as a preservative. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 27374165
- Database :
- Academic Search Index
- Journal :
- Journal of Computational Biophysics & Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 180808438
- Full Text :
- https://doi.org/10.1142/s2737416524500649