Computational Evaluation of Punica granatum Leaf Phytochemicals against Multi-drug Resistant E. coli: Molecular Docking, ADMET, MD Simulation, and DFT Studies
Granatin B from Punica granatum leaves is a promising candidate for treating MDR E. coli infections. The integration of molecular docking, ADME, toxicity, MD simulations, and DFT analysis underscores its therapeutic potential and paves the way for further experimental validation and development as a novel antibacterial agent.
Authors
- Shivam Mishra (ORCID: https://orcid.org/0000-0002-5237-9820)
- Nidhi Mishra (ORCID: https://orcid.org/0000-0002-6028-7723)
- Shristi Modanwal (ORCID: https://orcid.org/0000-0002-9123-6400)
- Prabhat Kumar (ORCID: https://orcid.org/0000-0003-0921-5166)
- Ashutosh Mishra (ORCID: https://orcid.org/0000-0003-2430-3893)
Institutions
- Indian Institute of Information Technology Allahabad (IN)
- Singhania University (IN)
Publication Details
- Journal
- Current Computer - Aided Drug Design
- Published
- 2025-01-09
- DOI
- https://doi.org/10.2174/0115734099343126241105102839
- Primary Topic
- Garlic and Onion Studies
- Type
- article
- Field-Weighted Citation Impact
- 0.00