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<p><i>Origanum majorana</i> L. is a perennial herb of the Lamiaceae family, traditionally used for bone fractures. The paste of leaves is applied to fire burns, boils, cuts, and wounds. This study aims to investigate the synergistic antibacterial activity of the hydroalcoholic extract and subfractions of <i>Origanum majorana</i> L. leaves in combination with antibiotics against Gram-positive &amp; Gram-negative bacteria. Identification and characterization of phytoconstituents were done by the LC–MS technique. The molecular mechanism of phytoconstituents was studied by molecular docking and MD simulation. Antibacterial activity was evaluated by agar well diffusion and broth microdilution method, and synergistic activity was assessed by the checkerboard method. A crude hydroalcoholic extract of <i>O. majorana</i> identified (putatively) a total of nine phytoconstituents by LC–MS. Phytoconstituents such as apigenin, apigenin-7-O-glucoside, quercetin, and rosmarinic acid were found to be active by molecular docking for antibacterial activity. Among all these phytoconstituents, apigenin-7-O-glucoside has a stable protein–ligand complex with 3VSL for a 100&#xa0;ns time period by MD simulation. The chloroform fraction showed antibacterial activity with a zone of inhibition of 12.33 ± 0.577&#xa0;mm against MRSA and <i>S. aureus,</i> whereas <i>the</i> ethyl acetate fraction showed the best antibacterial activity against <i>S. aureus and P. aeruginosa</i> zone of inhibition of 10.33 ± 0.577 &amp; 13 ± 1. Among all the crude extracts and fractions, the ethyl-acetate fraction has the lowest MIC against <i>S. aureus</i> (128&#xa0;µg/ml), MRSA (256&#xa0;µg/ml), and <i>P. aeruginosa</i> (256&#xa0;µg/ml). Crude extract, chloroform fraction, and ethyl-acetate fraction also found synergistic activity with vancomycin and erythromycin against <i>MRSA</i>, <i>S. aureus,</i> and <i>P. aeruginosa</i> with FICI 0.187–0.5. Furthermore, based on in silico data quantification of active phytoconstituent apigenin 7-<i>O-</i>glucoside was found; 0.315 ± 0.04, 4.06 ± 0.04 and 3.889 ± 0.02&#xa0;mg/g in crude extract, ethyl acetate fraction, and remaining fraction, respectively at (Retention time) RT 21.3. The current study suggested that a combination of ethyl-acetate subfraction of <i>O. majorana</i> (hydroalcoholic extract) and vancomycin and erythromycin need further mechanistic validation, in vivo infection model and toxicity study.</p>

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In silico and in vitro antibacterial investigation of Origanum majorana L. leaves extract against gram-positive and gram-negative bacteria

  • 期刊论文

  • 发表日期：

    2026年6月20日

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  • Rajan Rolta,
  • Deeksha Salaria,
  • Megha Soni,
  • Gajendra Choudhary,
  • Uma Ranjan Lal,
  • Ajay Prakash,
  • Arunanshu Behera,
  • Vikas Gautam,
  • Lileswar Kaman,
  • Bikash Medhi

摘要

Origanum majorana L. is a perennial herb of the Lamiaceae family, traditionally used for bone fractures. The paste of leaves is applied to fire burns, boils, cuts, and wounds. This study aims to investigate the synergistic antibacterial activity of the hydroalcoholic extract and subfractions of Origanum majorana L. leaves in combination with antibiotics against Gram-positive & Gram-negative bacteria. Identification and characterization of phytoconstituents were done by the LC–MS technique. The molecular mechanism of phytoconstituents was studied by molecular docking and MD simulation. Antibacterial activity was evaluated by agar well diffusion and broth microdilution method, and synergistic activity was assessed by the checkerboard method. A crude hydroalcoholic extract of O. majorana identified (putatively) a total of nine phytoconstituents by LC–MS. Phytoconstituents such as apigenin, apigenin-7-O-glucoside, quercetin, and rosmarinic acid were found to be active by molecular docking for antibacterial activity. Among all these phytoconstituents, apigenin-7-O-glucoside has a stable protein–ligand complex with 3VSL for a 100 ns time period by MD simulation. The chloroform fraction showed antibacterial activity with a zone of inhibition of 12.33 ± 0.577 mm against MRSA and S. aureus, whereas the ethyl acetate fraction showed the best antibacterial activity against S. aureus and P. aeruginosa zone of inhibition of 10.33 ± 0.577 & 13 ± 1. Among all the crude extracts and fractions, the ethyl-acetate fraction has the lowest MIC against S. aureus (128 µg/ml), MRSA (256 µg/ml), and P. aeruginosa (256 µg/ml). Crude extract, chloroform fraction, and ethyl-acetate fraction also found synergistic activity with vancomycin and erythromycin against MRSA, S. aureus, and P. aeruginosa with FICI 0.187–0.5. Furthermore, based on in silico data quantification of active phytoconstituent apigenin 7-O-glucoside was found; 0.315 ± 0.04, 4.06 ± 0.04 and 3.889 ± 0.02 mg/g in crude extract, ethyl acetate fraction, and remaining fraction, respectively at (Retention time) RT 21.3. The current study suggested that a combination of ethyl-acetate subfraction of O. majorana (hydroalcoholic extract) and vancomycin and erythromycin need further mechanistic validation, in vivo infection model and toxicity study.