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• W4386865251 endingPage "107291" @default.
• W4386865251 startingPage "107291" @default.
• W4386865251 abstract "This study was conducted to extract the essential oils (EOs) of Caccinia macranthera identify their phytochemicals, evaluate their phytotoxicity, antimicrobial activity and enzyme inhibition effects using in silico molecular docking technique. EOs of aerial parts, seeds, and roots of C. macranthera were extracted and analyzed via Gas chromatography-Mass Spectrometry. The antibacterial activity of EOs were determined on nine microorganisms via disk diffusion and microbroth dilution assays. In addition, the allelopathic properties of EOs were investigated by calculating the IC50s for inhibition of germination, seedling length and seedling weight growth of Cuscuta campestris seeds. In order to assess the possible inhibitory effect of major components of C. macranthera EOs on enzymes inhibiting germination and plant growth, molecular docking was employed against the glutamine synthetase (GS), acetohydroxyacid synthetase (AHAS), and 4-hydroxyphenyl pyruvate dioxygenase (HPPD) enzymes. The main compounds of EOs from aerial parts, seeds, and roots EOs were dihydrocarveol (29.5%), Trimethyl-2-Pentadecanone (13.6%), and Palmitic acid (16.8%), respectively. The maximum antibacterial effect was related to the aerial parts EO against Staphylococcus epidermidis. Phytotoxicity analysis exhibited a concentration-dependent increase (p ≤ 0.05) activity. The aerial parts EO demonstrated a substantial allelopathy effect, with IC50 values of 0.22 ± 0.026, 0.39 ± 0.021, and 0.20 ± 0.025 mg/mL, respectively, on inhibitory germination, seedling length and seedling weight growth of Cuscuta campestris seeds. Molecular docking analyzes showed that Oleic acid was suitable for dynamic stabilization of HPPD (-6.552 kJ/mol) and GS (-7.265 kJ/mol) and Eupatoriochromene had the inhibitory potential against AHAS, with docking score of -4.189 kJ/mol. The current research demonstrated that C. macranthera EOs from its aerial parts have an acceptable phytotoxic activity against Cuscuta campestris weed. The major components of EOs, Oleic acid and Eupatoriochromene, presented the strongest binding with HPPD, GS, and AHAS active sites causing disturbance in germination, photosynthesis and weed growth suggesting it as a natural herbicide for controlling the weeds." @default.
• W4386865251 created "2023-09-20" @default.
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• W4386865251 date "2023-10-01" @default.
• W4386865251 modified "2023-10-16" @default.
• W4386865251 title "Caccinia macranthera Brand var. macranthera: Phytochemical analysis, phytotoxicity and antimicrobial investigations of essential oils with concomitant in silico molecular docking based on OPLS force-field" @default.
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• W4386865251 doi "https://doi.org/10.1016/j.toxicon.2023.107291" @default.
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