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<p>Although <i>Rosmarinus officinalis L.</i> (rosemary) introduces numerous effective antimicrobials, the computational-based QSARs/ADMET characteristics, in silico molecular docking analysis, and the properties of its phytochemicals as effective promising multitarget-correlated antimicrobials have not clearly evaluated. In the present study, in silico predictive computational-based QSAR/ADMET analysis, molecular docking simulation, and in vitro antimicrobial investigation were performed. A computational-based work was performed to demonstrate the powerful of the main bioactive compounds of rosemary leaves (1,8-cineole, apigenin, camphor, carnosic acid, rosmanol, rosmarinic acid, and ursolic acid) that potentially regulate the antimicrobial activities of rosemary through targeting selective promising antimicrobial-mediated target proteins to reduce cell survival and microbial pathogenicity. The effective promising multitarget-correlated antimicrobial properties were determined through evaluating the physicochemical properties, pharmacokinetic characteristics, drug-likeness scores, and the toxicological features as well as the binding scores, binding affinities, binding stability, and the non-covalent intermolecular interactions of rosemary phytochemicals toward selective antimicrobial-correlated potential targets, including <i>N. gonorrhoeae</i> LeuRS, <i>S. pneumoniae</i> LeuRS, <i>S. aureus</i> MetRS and IleRS, and <i>S. pyogenes</i> SSADH as well as <i>C. albicans</i> DHFR, Pyrophosphorylase, and CYP51 compared to mupirocin and ketoconazole as a reference standard antibacterial and antifungal agent, respectively. As in vitro investigation, the alcoholic extract of rosemary dried leaves potentially inhibited growth and reduced survival zones of <i>E. cloacae</i>, <i>S. aureus</i>, <i>E. coli</i>, and <i>K. pneumoniae</i> that clearly correlated to the antimicrobial properties of the main bioactive ingredients of rosemary dried leaves.</p>

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Multifunctional antimicrobial properties of Rosmarinus officinalis L.: in silico bioactivity prediction, molecular docking, and in vitro evaluation

  • 期刊论文

  • 发表日期：

    2025年9月26日

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  • Sanaa Almowallad,
  • Suad S. Alanazi,
  • Amnah Obidan,
  • Seham O. Alsulami,
  • Fatema A. A. Younis,
  • Hayam A. Alwabsi

摘要

Although Rosmarinus officinalis L. (rosemary) introduces numerous effective antimicrobials, the computational-based QSARs/ADMET characteristics, in silico molecular docking analysis, and the properties of its phytochemicals as effective promising multitarget-correlated antimicrobials have not clearly evaluated. In the present study, in silico predictive computational-based QSAR/ADMET analysis, molecular docking simulation, and in vitro antimicrobial investigation were performed. A computational-based work was performed to demonstrate the powerful of the main bioactive compounds of rosemary leaves (1,8-cineole, apigenin, camphor, carnosic acid, rosmanol, rosmarinic acid, and ursolic acid) that potentially regulate the antimicrobial activities of rosemary through targeting selective promising antimicrobial-mediated target proteins to reduce cell survival and microbial pathogenicity. The effective promising multitarget-correlated antimicrobial properties were determined through evaluating the physicochemical properties, pharmacokinetic characteristics, drug-likeness scores, and the toxicological features as well as the binding scores, binding affinities, binding stability, and the non-covalent intermolecular interactions of rosemary phytochemicals toward selective antimicrobial-correlated potential targets, including N. gonorrhoeae LeuRS, S. pneumoniae LeuRS, S. aureus MetRS and IleRS, and S. pyogenes SSADH as well as C. albicans DHFR, Pyrophosphorylase, and CYP51 compared to mupirocin and ketoconazole as a reference standard antibacterial and antifungal agent, respectively. As in vitro investigation, the alcoholic extract of rosemary dried leaves potentially inhibited growth and reduced survival zones of E. cloacae, S. aureus, E. coli, and K. pneumoniae that clearly correlated to the antimicrobial properties of the main bioactive ingredients of rosemary dried leaves.