Molecular docking screening, dynamics simulations, ADMET, and semi-synthesis prediction of flavones and flavonols from the COCONUT database as potent bifunctional neuraminidase inhibitors

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Article title
Abstract
Keywords
Introduction
Materials and methods
- Ligand preparation
- Protein preparation
- Molecular docking study
- Molecular dynamics simulations
- Prediction of absorption, distribution, metabolism, excretion, and toxicity
- Proposed the semi-synthesis
Results and discussion
- Molecular docking screening
- Molecular dynamics simulations
- ADMET study
- Proposed the semi-synthesis
Conclusion
Acknowledgments
References
Supplementary material

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