Punica granatum leaf extract as a natural antibacterial agent explored by experimental and computational methods
Tasnim, Faria, Hosen, Md Eram, Hasan, Al Riyad, Hasan, Md Taohid, Rahaman, Md Mizanur, Hossain, Md Motaher, Jubayed, Md Abdulla Al, Aktaruzzaman, Md, Altayyar, Mansour, Yihune, Endalamaw, Islam, Md Tarikul, and Zaki, Magdi E.A. (2025) Punica granatum leaf extract as a natural antibacterial agent explored by experimental and computational methods. Scientific Reports, 15 (1). 17489.
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Abstract
The rise of multidrug-resistant (MDR) microorganisms, particularly Escherichia coli, poses a significant threat to global public health, necessitating the development of alternative treatments. This study investigates the antibacterial properties of methanolic Punica granatum (pomegranate) leaf extract (MPGL) against MDR E. coli and explores its potential as a source of natural inhibitors for the CTX-M-9 beta-lactamase enzyme, a key contributor to antibiotic resistance. The disc diffusion assay revealed that MPGL exhibited significant antibacterial activity, with the highest inhibition zone of 16.67 ± 0.29 mm at 100 µg/disc. Additionally, an in silico approach was employed to identify potential inhibitors from P. granatum phytochemicals. Molecular docking studies demonstrated strong binding affinities of Epicatechin, Kaempferol, and Apigenin to the CTX-M-9 beta-lactamase protein (PDB ID: 1YLY), with binding energies of -6.25, -5.23, and − 5.21 kcal/mol, respectively. These compounds also showed favorable pharmacokinetic and toxicity profiles in ADMET analysis, indicating their potential as safe and effective therapeutic agents. Molecular dynamics simulations further confirmed the stability of these compounds in complex with the target protein over a 100 ns trajectory, with Epicatechin showing the most stable interactions. The study highlights the promising antibacterial activity of P. granatum leaf extract and identifies Epicatechin, Kaempferol, and Apigenin as potential lead compounds for developing novel therapies against MDR E. coli. These findings underscore the potential of plant-based compounds in combating antibiotic resistance and provide a foundation for further research into phytopharmaceuticals as alternative treatments for bacterial infections.
| Item ID: | 87718 |
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| Item Type: | Article (Research - C1) |
| ISSN: | 2045-2322 |
| Keywords: | ADMET, Antibacterial activity, CTX-M-9 beta-lactamase, Molecular Docking, Molecular dynamics simulation, Punica granatum |
| Copyright Information: | © The Author(s) 2025. This article is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License, which permits any non-commercial use, sharing, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if you modified the licensed material. You do not have permission under this licence to share adapted material derived from this article or parts of it. The images or other third party material in this article are included in the article’s Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. |
| Date Deposited: | 29 Jan 2026 04:17 |
| FoR Codes: | 32 BIOMEDICAL AND CLINICAL SCIENCES > 3214 Pharmacology and pharmaceutical sciences > 321402 Clinical pharmacology and therapeutics @ 100% |
| SEO Codes: | 20 HEALTH > 2001 Clinical health > 200105 Treatment of human diseases and conditions @ 100% |
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