Molecular Docking-Based Screening of Phenylpropanoids as Potential Antifungal Agents Against Magnaporthe oryzae
DOI:
https://doi.org/10.65896/ijsaes.v2i1.27Keywords:
phenylpropanoid compounds, antifungal agents, rice blast disease, in silico screening, plant-derived metabolitesAbstract
Background: Rice blast disease caused by Magnaporthe oryzae leads to annual yield losses of 10–30%, exacerbated by fungicide resistance and environmental toxicity of synthetic chemicals. Phenylpropanoids have shown potential as eco-friendly antifungal agents, yet systematic molecular screening against key pathogenic targets remains limited. Aim: This study aimed to identify potential phenylpropanoid-based antifungal compounds targeting Isocitrate Lyase (ICL1) and MoErs1 proteins of M. oryzae through an in silico approach. Methods: A total of 317 phenylpropanoid-derived ligands were screened using molecular docking against ICL1 (PDB ID: 5e9f) and MoErs1 (PDB ID: 7vs2). Docking simulations were conducted using AutoDock Vina, followed by interaction analysis using LigPlot+ and PLIP to evaluate binding affinity and interaction patterns. Results: Six compounds, Vitisin A, Miyabenol A, Viniferol D, Suffruticosol A, Suffruticosol B, and Isohopeaphenol, demonstrated superior binding affinity (up to −11.57 kcal/mol) compared to commercial fungicides Edifenphos and Tricyclazole. These ligands formed stable complexes through hydrogen bonding, hydrophobic interactions, and π-stacking with key active-site residues of both target proteins. Conclusion: These findings suggest that selected phenylpropanoids have strong potential as multi-target antifungal agents against M. oryzae. This study provides a structural foundation for developing environmentally friendly biofungicides and contributes to sustainable crop protection strategies, although further experimental validation is required.
References
Al Mamun Khan, M. A., Ahsan, A., Khan, M. A., Sanjana, J. M., Biswas, S., Saleh, M. A., Gupta, D. R., Hoque, M. N., Sakif, T. I., Rahman, M. M., & Islam, T. (2023). In-silico prediction of highly promising natural fungicides against the destructive blast fungus Magnaporthe oryzae. Heliyon, 9(4), e15113. https://doi.org/10.1016/j.heliyon.2023.e15113
Azad, I. (2023). Molecular Docking in the Study of Ligand-Protein Recognition: An Overview. In E. Salih Istifli (Ed.), Biomedical {Engineering} (Vol. 15). IntechOpen. https://doi.org/10.5772/intechopen.106583
Binkowski, T. A., Naghibzadeh, S., & Liang, J. (2003). CASTp: Computed Atlas of Surface Topography of proteins. Nucleic Acids Research, 31(13), 3352–3355. https://doi.org/10.1093/nar/gkg512
Cai, H., Liu, H., Song, W., Du, M., Shi, W., & Teng, H. (2026). Boosting Antifungal Efficacy against Magnaporthe oryzae via C═C Bond Modification in SDHI Tails. Journal of Agricultural and Food Chemistry, 74(1), 275–283. https://doi.org/10.1021/acs.jafc.5c08693
Devanna, B. N., Jain, P., Solanke, A. U., Das, A., Thakur, S., Singh, P. K., Kumari, M., Dubey, H., Jaswal, R., Pawar, D., Kapoor, R., Singh, J., Arora, K., Saklani, B. K., Anil Kumar, C., Maganti, S. M., Sonah, H., Deshmukh, R., Rathour, R., & Sharma, T. R. (2022). Understanding the Dynamics of Blast Resistance in Rice-Magnaporthe oryzae Interactions. Journal of Fungi, 8(6), 584. https://doi.org/10.3390/jof8060584
FAO. (2026). FAOSTAT: Crops and livestock products. Food and Agriculture Organization of the United Nations. https://www.fao.org/faostat/en/#data/QCL
Jiang, N., Yan, J., Liang, Y., Shi, Y., He, Z., Wu, Y., Zeng, Q., Liu, X., & Peng, J. (2020). Resistance Genes and their Interactions with Bacterial Blight/Leaf Streak Pathogens (Xanthomonas oryzae) in Rice (Oryza sativa L.)-an Updated Review. Rice (New York, N.Y.), 13(1), 3. https://doi.org/10.1186/s12284-019-0358-y
Khan, Md. A., Al Mamun Khan, Md. A., Mahfuz, A. M. U. B., Sanjana, J. M., Ahsan, A., Gupta, D. R., Hoque, M. N., & Islam, T. (2022). Highly potent natural fungicides identified in silico against the cereal killer fungus Magnaporthe oryzae. Scientific Reports, 12(1), 20232. https://doi.org/10.1038/s41598-022-22217-w
Kumari, A., Kumar, V., Ovadia, R., & Oren-Shamir, M. (2023). Phenylalanine in motion: A tale of an essential molecule with many faces. Biotechnology Advances, 68, 108246. https://doi.org/10.1016/j.biotechadv.2023.108246
Li, F., Hu, H., Zhang, J., Jiang, J., Su, Z., Xie, Y., Huang, J., Liu, C., Liu, H., Zheng, L., Huang, J., Sun, W., & Chen, X.-L. (2025). Nucleoside Derivatives Target Magnaporthe oryzae Appressoria Function and Nucleotide Metabolism for Fungal Disease Control. Journal of Agricultural and Food Chemistry, 73(26), 16229–16241. https://doi.org/10.1021/acs.jafc.5c04638
Liu, M., Wang, F., He, B., Hu, J., Dai, Y., Chen, W., Yi, M., Zhang, H., Ye, Y., Cui, Z., Zheng, X., Wang, P., Xing, W., & Zhang, Z. (2024). Targeting Magnaporthe oryzae effector MoErs1 and host papain-like protease OsRD21 interaction to combat rice blast. Nature Plants, 10(4), 618–632. https://doi.org/10.1038/s41477-024-01642-x
Ortiz, A., & Sansinenea, E. (2023). Phenylpropanoid Derivatives and Their Role in Plants’ Health and as antimicrobials. Current Microbiology, 80(12), 380. https://doi.org/10.1007/s00284-023-03502-x
Park, Y., Cho, Y., Lee, Y.-H., Lee, Y.-W., & Rhee, S. (2016). Crystal structure and functional analysis of isocitrate lyases from Magnaporthe oryzae and Fusarium graminearum. Journal of Structural Biology, 194(3), 395–403. https://doi.org/10.1016/j.jsb.2016.03.019
Ramaroson, M.-L., Koutouan, C., Helesbeux, J.-J., Le Clerc, V., Hamama, L., Geoffriau, E., & Briard, M. (2022). Role of Phenylpropanoids and Flavonoids in Plant Resistance to Pests and Diseases. Molecules, 27(23), 8371. https://doi.org/10.3390/molecules27238371
Schake, P., Bolz, S. N., Linnemann, K., & Schroeder, M. (2025). PLIP 2025: introducing protein-protein interactions to the protein-ligand interaction profiler. Nucleic Acids Research, 53(W1), W463–W465. https://doi.org/10.1093/nar/gkaf361
Singh, S., Bani Baker, Q., & Singh, D. B. (2022). Molecular docking and molecular dynamics simulation. In Bioinformatics (pp. 291–304). Elsevier. https://doi.org/10.1016/B978-0-323-89775-4.00014-6
USDA. (2026). Production - Rice. https://www.fas.usda.gov/data/production/0422110
Wang, D., Zhu, F., Wang, J., Ju, H., Yan, Y., Qi, S., Ou, Y., & Tian, C. (2024). Pathogenicity Analyses of Rice Blast Fungus (Pyricularia oryzae) from Japonica Rice Area of Northeast China. Pathogens, 13(3), 211. https://doi.org/10.3390/pathogens13030211
Wang, S., Zhao, Y., Yi, L., Shen, M., Wang, C., Zhang, X., Yang, J., Peng, Y.-L., Wang, D., & Liu, J. (2019). Crystal structures of Magnaporthe oryzae trehalose-6-phosphate synthase (MoTps1) suggest a model for catalytic process of Tps1. Biochemical Journal, 476(21), 3227–3240. https://doi.org/10.1042/BCJ20190289
Xun, W., Gong, B., Liu, X., Yang, X., Zhou, X., & Jin, L. (2023). Antifungal Mechanism of Phenazine-1-Carboxylic Acid against Pestalotiopsis kenyana. International Journal of Molecular Sciences, 24(14), 11274. https://doi.org/10.3390/ijms241411274
Yang, T., Song, L., Hu, J., Qiao, L., Yu, Q., Wang, Z., Chen, X., & Lu, G. (2024). Magnaporthe oryzae effector AvrPik-D targets a transcription factor WG7 to suppress rice immunity. Rice, 17(1), 14. https://doi.org/10.1186/s12284-024-00693-0
Downloads
Published
Issue
Section
License
Copyright (c) 2026 Fidelia Melissa Sihombing (Author)
This work is licensed under a Creative Commons Attribution-ShareAlike 4.0 International License.
