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<p><i>Boswellia carterii</i> Birdw., known as <i>B. carteri</i>, widely used in folk medicine in the treatment of various pathological disorders, including gastrointestinal bleeding, bone and joint disease, episiotomy wounds, and infections. However, the scientific evidence supporting the use of <i>B. carterii</i> as antibacterial agent need further exploration. The current exploratory study aims to determine the volatile composition of <i>B. carterii</i> essential oil (EO) and investigate their antibacterial potential against four bacterial strains using in vitro and Density Functional Theory (DFT), and molecular docking simulation. The chemical profile of <i>B. carterii</i> EO determined through GC–MS analysis, and the antibacterial activity was tested in vitro using two complementary assay, namely disc-diffusion and microdilution assays. DFT and molecular docking simulation were used to predict the underlying antibacterial mode of action. The results of GC–MS analysis revealed the dominance of monoterpenes compounds α-phellandrene (55.98%) and α-pinene (23.96%). <i>B. carterii</i> EO exhibited high antibacterial activity against <i>Staphylococcus aureus</i> ATCC 29213 (19.00 ± 0.22&#xa0;mm), <i>Bacillus subtilis</i> ATCC 6633 (18.73 ± 1.34&#xa0;mm), and <i>Klebsiella aerogenes</i> ATCC 13048 (15.1 ± 1.65&#xa0;mm), respectively. Moderate activity was observed against <i>Listeria innocua</i> ATCC 33090 (14.02 ± 1.05&#xa0;mm) and <i>Escherichia coli</i> ATCC 25922 (14.02 ± 1.05&#xa0;mm), based on the disc-diffusion test. The minimum inhibitory concentration (MIC) and minimum bactericidal concentration (MBC) tests showed the efficacy of <i>B. carterii</i> EO as an antibacterial agent, with low MIC and MBC values ranging from 0.25% to 4% (v/v). The MBC/MIC ratios for all tested bacteria were less than four, indicating that <i>B. carterii</i> EO possesses remarkable bactericidal properties. The computational approach demonstrated that <i>B. carterii</i> components may act synergistically to target the active sites of the proteins, thereby increasing the therapeutic efficacy of <i>B. carterii</i> EO. Further investigations are recommended to understand the mode of antibacterial action of <i>B. carterii</i> EO.</p>

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Deciphering the Antibacterial Therapeutic Effect of Boswellia carterii Essential Oil: DFT, Molecular Docking, and In vitro Investigation

  • 期刊论文

  • 发表日期：

    2025年11月10日

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  • Hamza Assaggaf

摘要

Boswellia carterii Birdw., known as B. carteri, widely used in folk medicine in the treatment of various pathological disorders, including gastrointestinal bleeding, bone and joint disease, episiotomy wounds, and infections. However, the scientific evidence supporting the use of B. carterii as antibacterial agent need further exploration. The current exploratory study aims to determine the volatile composition of B. carterii essential oil (EO) and investigate their antibacterial potential against four bacterial strains using in vitro and Density Functional Theory (DFT), and molecular docking simulation. The chemical profile of B. carterii EO determined through GC–MS analysis, and the antibacterial activity was tested in vitro using two complementary assay, namely disc-diffusion and microdilution assays. DFT and molecular docking simulation were used to predict the underlying antibacterial mode of action. The results of GC–MS analysis revealed the dominance of monoterpenes compounds α-phellandrene (55.98%) and α-pinene (23.96%). B. carterii EO exhibited high antibacterial activity against Staphylococcus aureus ATCC 29213 (19.00 ± 0.22 mm), Bacillus subtilis ATCC 6633 (18.73 ± 1.34 mm), and Klebsiella aerogenes ATCC 13048 (15.1 ± 1.65 mm), respectively. Moderate activity was observed against Listeria innocua ATCC 33090 (14.02 ± 1.05 mm) and Escherichia coli ATCC 25922 (14.02 ± 1.05 mm), based on the disc-diffusion test. The minimum inhibitory concentration (MIC) and minimum bactericidal concentration (MBC) tests showed the efficacy of B. carterii EO as an antibacterial agent, with low MIC and MBC values ranging from 0.25% to 4% (v/v). The MBC/MIC ratios for all tested bacteria were less than four, indicating that B. carterii EO possesses remarkable bactericidal properties. The computational approach demonstrated that B. carterii components may act synergistically to target the active sites of the proteins, thereby increasing the therapeutic efficacy of B. carterii EO. Further investigations are recommended to understand the mode of antibacterial action of B. carterii EO.