What question did this study set out to answer?

The aim is to evaluate the antimicrobial efficacy of Anagallis foemina terpenoids against carbapenem-resistant A. baumannii.

April 1, 2026Open Access

Integrated experimental and computational evaluation of Anagallis foemina derived terpenoids against carbapenem resistant Acinetobacter baumannii

Key Points

The aim is to evaluate the antimicrobial efficacy of Anagallis foemina terpenoids against carbapenem-resistant A. baumannii.
Isolated terpenoids obtained from Anagallis foemina were tested for antimicrobial activity.
Gas chromatography-mass spectrometry (GC–MS) identified bioactive compounds.
Agar well diffusion assays measured inhibition zones against MDR A. baumannii.
Minimum inhibitory concentration (MIC) and minimum bactericidal concentration (MBC) were determined.
Molecular docking and dynamics simulations assessed binding and stability of compounds against β-lactamase.
A. foemina extract showed significant antibacterial activity with a zone of inhibition of 20.16 ± 0.29 mm at 15 mg/mL.
The MIC and MBC were determined to be 1.25 mg/mL and 2.5 mg/mL, respectively, indicating strong bactericidal effects.
Sub-MIC concentrations of the extract inhibited biofilm formation by over 90%.
Molecular docking indicated moderate binding affinities to OXA-24 β-lactamase, suggesting potential therapeutic effects.
ADMET analysis highlighted favorable properties for further drug development.

Abstract

As carbapenem resistance in Acinetobacter baumannii continues to rise worldwide, > 74% of clinical isolates are now resistant to carbapenemases. This pathogen has become a critical WHO priority and is associated with approximately 57,000 deaths per year; thus, the need for new antimicrobial agents is urgent. Here, we demonstrate that the ethanolic extract of Anagallis foemina Mill. has shown robust activity against MDR A. baumannii isolates from tertiary care hospitals. Gas chromatography-mass spectrometry (GC–MS) identified 16 bioactive compounds. Agar well diffusion assays showed an inhibition zone of 20.16 ± 0.29 mm at 15 mg/mL, exceeding that of imipenem (8 mm). The minimum inhibitory concentration (MIC) of 1.25 mg/mL, coupled with a minimum bactericidal concentration (MBC) of 2.5 mg/mL (MBC/MIC ratio = 2.0), indicated potent bactericidal activity. Sub-MIC concentrations inhibited biofilm formation by > 90%. Molecular docking showed moderate predicted binding between α-Terpinen-7-al (DockingScore: −5.4 kcal/mol) and γ-Terpinen-7-al (−5.3 kcal/mol) to OXA-24 β-lactamase. The complicated stability was verified for 100 ns production phases. Molecular dynamics simulations were carried out to confirm the stability of the complex and protein-ligand root mean square deviations (RMSD) of < 2.5 Å were obtained. Computational ADMET analysis revealed favorable drug-like properties, gastrointestinal absorption, and no toxicity risk. These findings identify A. foemina derived terpenoids as exploratory natural product leads warranting further investigation through isolated compound bioassays, enzyme kinetics, and cellular studies to validate predicted binding modes and antimicrobial potential against MDR A. baumannii.

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