Identification of plant based potential antifungal compounds against BMK-1 protein of Bipolaris oryzae using molecular docking approach

Rice brown spot is an important disease of rice worldwide that inflicts substantial yield losses. The antimicrobial potential of methanol, acetone and dimethyl sulfoxide (DMSO) extracts of different medicinal plants, viz., Syzygium aromaticum, Saussurea costus, Acorus calamus, Bergenia ciliate, Gera...

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Published in:	Scientific reports Vol. 14; no. 1; pp. 15665 - 16
Main Authors:	Bhat, Sheeba, Rather, Mariya, Gani, Saima, Nabi, Asha, Ganai, Shabir Ahmad, Shah, Mehraj D., Sofi, Parvaze, Jeelani, Fehim, Hussain, Arif, Ashraf, Sabiha, Anwar, Ali, Iqbal, Iram, Nisa, Tawkeer Un, Summuna, Baby, Banday, Saba
Format:	Journal Article
Language:	English
Published:	London Nature Publishing Group UK 08-07-2024 Nature Publishing Group Nature Portfolio
Subjects:	631/1647 631/449 Antifungal activity Antifungal agents Antifungal Agents - chemistry Antifungal Agents - pharmacology Ascomycota - drug effects Bipolaris oryzae Brown spot Chlorogenic acid Clove Crop yield Dimethyl sulfoxide Fungal Proteins - chemistry Fungal Proteins - metabolism Humanities and Social Sciences Inula racemosa Kinases Liquid chromatography Mass spectrometry Mass spectroscopy Medicinal plants Methanol Molecular Docking Simulation multidisciplinary Mycelia Noscapine Oryza - microbiology Plant Diseases - microbiology Plant extracts Plant Extracts - chemistry Plant Extracts - pharmacology Plants, Medicinal - chemistry Quercetin Science Science (multidisciplinary) Spore germination Syzygium aromaticum Ursolic acid Ursolic acid Noscapine Clove Plant extracts Inula racemosa Bipolaris oryzae
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Summary:	Rice brown spot is an important disease of rice worldwide that inflicts substantial yield losses. The antimicrobial potential of methanol, acetone and dimethyl sulfoxide (DMSO) extracts of different medicinal plants, viz., Syzygium aromaticum, Saussurea costus, Acorus calamus, Bergenia ciliate, Geranium pratense, Mentha longifolia, Inula racemosa, Podophyllum hexandrum, Heracleum candicans and Picrorhiza kurroa , against the brown spot pathogen Bipolaris oryzae in vitro was evaluated via mycelial growth inhibition and spore germination inhibition assays. Among the plant extracts tested, 100% mycelial inhibition was observed for the methanol extract of Syzygium aromaticum at all three concentrations (2000 ppm, 3000 ppm and 4000 ppm), followed by the methanol extract of Inula racemosa (90.33%) at 4000 ppm. A maximum conidial germination inhibition of 83.54% was exhibited by the Heracleum candicans leaf extract. Phytochemical profiling of Syzygium aromaticum and Inula racemosa through liquid chromatography and mass spectrometry (HR-LCMS) revealed the presence of several compounds, such as eugenol, ursolic acid, quercetin, chlorogenic acid, and noscapine. A molecular docking approach was used to identify key inhibitory molecules against B. oryzae . Among the compounds detected in S. aromaticum and Inula racemosa , ursolic acid and noscapine were found to have the greatest binding affinity for the Big Mitogen Activated Protein Kinase (BMK-1) enzyme present in B. oryzae . In conclusion, S. aromaticum and Inula racemosa are potent compounds that could serve as lead compounds for drug discovery in the future.
Bibliography:	ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 23
ISSN:	2045-2322 2045-2322
DOI:	10.1038/s41598-024-61431-6