Abstract
Mirabilis longiflora L. has been used traditionally in some parts of Bangladesh for the treatment of headaches, infectious diseases, painkillers, skin disease, herpes infection, and wound healing, but its effects on multidrug-resistant (MDR) bacteria have remained unidentified. Therefore, we aimed to determine the antibacterial activity of the methanol extract of M. longiflora L. leaves (MEMLL) against MDR Pseudomonas aeruginosa and Bacillus cereus and to recognize possible multitargeting antibacterial phytocompounds through in silico computational approaches targeting the LasR and LpxC proteins in MDR Pseudomonas aeruginosa and the FosB and PlcR proteins in MDR Bacillus cereus. PPS, FT-IR, and GC-MS were used for profiling of the phytocompounds in MEMLL. The antimicrobial activity of MEMLL was evaluated using in vitro agar-well diffusion, MIC, and MBC assays. In silico methods were applied to identify multi-targeting agents from GC-MS-annotated phytocompounds. MEMLL showed dose-dependent antibacterial activity and exposed the presence of 33 phytochemicals in GC-MS analysis. Among these, 6-Hydroxy-4,4,7a-trimethyl-5,6,7,7a-tetrahydrobenzofuran-2(4 H)-one (CID 14334) was identified as a potential antibacterial phytocompound as it exhibited multi-modal and strong binding affinity towards LasR, LpxC, FosB, and PlcR, favorable pharmacokinetics, drug-likeness, physicochemical, and toxicity properties. Finally, Molecular dynamics (MD) simulations demonstrated the structural stability of CID 14,334 within the active sites of LasR, LpxC, FosB, and PlcR. The results of this study offer scientific validation for the traditional use of M. longiflora L. in bacterial infection-related diseases. It also suggests that 6-Hydroxy-4,4,7a-trimethyl-5,6,7,7a-tetrahydrobenzofuran-2(4 H)-one from M. longiflora L. might be responsible for the antibacterial activity and could act as a phytopharmacological lead for the development of LasR and LpxC inhibitors against MDR Pseudomonas aeruginosa and FosB and PlcR inhibitors against MDR Bacillus cereus.
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Abbreviations
- MEMLL:
-
Methanolic Extract of Mirabilis longiflora leaves
- MDR:
-
Multidrug resistance
- FT-IR:
-
Fourier-transform infrared spectroscopy
- PPS:
-
Preliminary phytochemical screening
- GC-MS:
-
Gas chromatography-mass spectrometry
- MIC:
-
Minimum Inhibitory Concentration
- MBC:
-
Minimum Bactericidal Concentration
- OPLS3e:
-
Extending Force Field Coverage for Drug-Like Small Molecules
- TIP3P:
-
Transferable intermolecular potential with 3 points
- ADME:
-
Absorption, Distribution, Metabolism, and Excretion
- SID:
-
Simulation Interaction Diagram
- RMSD:
-
Root mean square deviation
- RMSF:
-
Root mean square fluctuation
- Rg:
-
Radius of gyration
- SASA:
-
Solvent accessible surface area
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Acknowledgements
The authors are grateful to the Bangladesh Reference Institute for Chemical Measurements (BRICM) for their support in FT-IR and GC-MS analysis. We would like to thank and are grateful to the Laboratory of Computational Biology (BioSol Centre), Bangladesh, for instrumental support in conducting the dynamics simulation.
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Shahina Akhter: investigation, methodology, formal analysis, writing-original draft. Md. Enamul Kabir Talukder: investigation, data curation, methodology, formal analysis, writing-original draft, writing-review & editing. Md. Tarikul Islam: investigation, methodology, formal analysis, writing-original draft, writing-review & editing. Md. Baha Uddin: investigation, methodology, formal analysis. Nafis Fuad Shahir: investigation, methodology, formal analysis. Nazia Islam Rafi: investigation, methodology, formal analysis. Sadia Israt: investigation, methodology, formal analysis. Rahat Alam: resources, software, writing-review & editing. Mohamad Abu Hena Mostofa Jamal: resources, writing-review & editing. Md. Mashiar Rahman: conceptualization, resources, data curation, validation, supervision, funding acquisition, writing-review & editing.
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Akhter, S., Talukder, M.E.K., Islam, M.T. et al. Uncovering the bactericidal potential of extract and multi-targeting phytochemicals from Mirabilis longiflora L. leaves against multidrug-resistant Pseudomonas aeruginosa and Bacillus cereus. Sci Rep (2026). https://doi.org/10.1038/s41598-026-40444-3
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DOI: https://doi.org/10.1038/s41598-026-40444-3
