{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,14]],"date-time":"2026-07-14T14:09:07Z","timestamp":1784038147738,"version":"3.55.0"},"reference-count":42,"publisher":"Springer Science and Business Media LLC","issue":"7","license":[{"start":{"date-parts":[[2026,6,12]],"date-time":"2026-06-12T00:00:00Z","timestamp":1781222400000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"},{"start":{"date-parts":[[2026,6,12]],"date-time":"2026-06-12T00:00:00Z","timestamp":1781222400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["Antonie van Leeuwenhoek"],"published-print":{"date-parts":[[2026,7]]},"DOI":"10.1007\/s10482-026-02354-2","type":"journal-article","created":{"date-parts":[[2026,6,12]],"date-time":"2026-06-12T05:47:51Z","timestamp":1781243271000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Computational identification of inhibitors from Aegle marmelos leaf extract targeting ergosterol biosynthesis ERG4\/ERG24 enzyme and serine proteases for combatting mancozeb-resistant Fusarium"],"prefix":"10.1007","volume":"119","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-6668-4383","authenticated-orcid":false,"given":"Sk","family":"Aftabul Alam","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sourav","family":"Chakraborty","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Piyush","family":"Baindara","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0119-7138","authenticated-orcid":false,"given":"Santi M.","family":"Mandal","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2026,6,12]]},"reference":[{"key":"2354_CR1","doi-asserted-by":"publisher","first-page":"19","DOI":"10.1016\/j.softx.2015.06.001","volume":"1","author":"MJ Abraham","year":"2015","unstructured":"Abraham MJ, Murtola T, Schulz R, P\u00e1ll S, Smith JC, Hess B, Lindahl E (2015) GROMACS: high performance molecular simulations through multi-level parallelism from laptops to supercomputers. SoftwareX 1:19\u201325. https:\/\/doi.org\/10.1016\/j.softx.2015.06.001","journal-title":"SoftwareX"},{"issue":"1","key":"2354_CR2","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1007\/s44371-025-00150-x","volume":"2","author":"SA Alam","year":"2025","unstructured":"Alam SA (2025a) Epicatechin gallate and anabsinthin: effective inhibitors of Xanthomonas citri for citrus canker control. Discov Chem 2(1):1\u201317. https:\/\/doi.org\/10.1007\/s44371-025-00150-x","journal-title":"Discov Chem"},{"key":"2354_CR3","doi-asserted-by":"publisher","DOI":"10.1016\/j.insi.2025.100079","author":"SA Alam","year":"2025","unstructured":"Alam SA (2025b) Computational investigation of tomatidine and gedunin as probable inhibitors of mpox virus proteins. Silico Res Biomed. https:\/\/doi.org\/10.1016\/j.insi.2025.100079","journal-title":"Silico Res Biomed"},{"issue":"1","key":"2354_CR4","doi-asserted-by":"publisher","first-page":"151","DOI":"10.1007\/s13721-025-00655-6","volume":"14","author":"SA Alam","year":"2025","unstructured":"Alam SA (2025c) Virtual screening and molecular dynamics reveal the stable binding of taraxerone and anabsinthin to mpox targets. Netw Model Anal Health Inform Bioinform 14(1):151. https:\/\/doi.org\/10.1007\/s13721-025-00655-6","journal-title":"Netw Model Anal Health Inform Bioinform"},{"key":"2354_CR6","doi-asserted-by":"publisher","first-page":"1331","DOI":"10.18006\/2022.10(6).1331.1343","volume":"10","author":"SA Alam","year":"2022","unstructured":"Alam SA, Saha P (2022) Functional, and phylogenetic analysis of maleylacetate reductase of Pseudomonas sp strain PNPG3: an in-silico approach. Journal of Expimental BiolOgy and Agricultural Sciences 10:1331\u20131343. https:\/\/doi.org\/10.18006\/2022.10(6).1331.1343","journal-title":"Journal of Expimental BiolOgy and Agricultural Sciences"},{"key":"2354_CR7","doi-asserted-by":"publisher","DOI":"10.1080\/07391102.2025.2562136","author":"SA Alam","year":"2025","unstructured":"Alam SA, Saha P (2025) Azoreductases of Pseudomonas sp. PNPG3: a bioinformatics and molecular simulation study for azo dye detoxification. J Biomol Struct Dyn. https:\/\/doi.org\/10.1080\/07391102.2025.2562136","journal-title":"J Biomol Struct Dyn"},{"issue":"12","key":"2354_CR8","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1007\/s00203-025-04461-6","volume":"207","author":"SA Alam","year":"2025","unstructured":"Alam SA, Khan B, Karmakar D, Mandal R, Saha P (2025) Integrative bioinformatics and chemotactic insights into p-nitrophenol bioremediation by halotolerant aquatic Pseudomonas sp. strain PNPBRP5 (2). Arch Microbiol 207(12):1\u201312. https:\/\/doi.org\/10.1007\/s00203-025-04461-6","journal-title":"Arch Microbiol"},{"issue":"47","key":"2354_CR9","doi-asserted-by":"publisher","first-page":"e202404053","DOI":"10.1002\/slct.202404053","volume":"9","author":"MA Bari","year":"2024","unstructured":"Bari MA, Ahmed S, Perveen FF, Akter M, Ahmed N, Hossain J, Nasrulla M, Akter K, Islam MN (2024) Novel antiviral phytochemicals against Dengue Virus 2 NS2B\u2010NS3 protease: an In Silico drug development approach. ChemistrySelect 9(47):e202404053. https:\/\/doi.org\/10.1002\/slct.202404053","journal-title":"ChemistrySelect"},{"key":"2354_CR10","doi-asserted-by":"publisher","first-page":"1020404","DOI":"10.3389\/fpls.2022.1020404","volume":"13","author":"G Beccari","year":"2022","unstructured":"Beccari G, Hao G, Liu H (2022) Fusarium pathogenesis: infection mechanisms and disease progression in host plants. Front Plant Sci 13:1020404. https:\/\/doi.org\/10.3389\/fpls.2022.1020404","journal-title":"Front Plant Sci"},{"key":"2354_CR11","doi-asserted-by":"publisher","first-page":"1397","DOI":"10.1089\/cmb.2019.0323","volume":"27","author":"X Chen","year":"2020","unstructured":"Chen X, Li H, Tian L et al (2020) Analysis of the physicochemical properties of acaricides based on Lipinski\u2019s Rule of Five. J Comput Biol 27:1397\u20131406. https:\/\/doi.org\/10.1089\/cmb.2019.0323","journal-title":"J Comput Biol"},{"issue":"9","key":"2354_CR12","doi-asserted-by":"publisher","first-page":"1511","DOI":"10.1002\/pro.5560020916","volume":"2","author":"C Colovos","year":"1993","unstructured":"Colovos C, Yeates TO (1993) Verification of protein structures: patterns of nonbonded atomic interactions. Protein Sci 2(9):1511\u20131519. https:\/\/doi.org\/10.1002\/pro.5560020916","journal-title":"Protein Sci"},{"key":"2354_CR13","doi-asserted-by":"publisher","first-page":"243","DOI":"10.1007\/978-1-4939-2269-7_19","volume":"1263","author":"S Dallakyan","year":"2015","unstructured":"Dallakyan S, Olson AJ (2015) Small-molecule library screening by docking with PyRx. Methods Mol Biol 1263:243\u2013250. https:\/\/doi.org\/10.1007\/978-1-4939-2269-7_19","journal-title":"Methods Mol Biol"},{"key":"2354_CR14","doi-asserted-by":"publisher","first-page":"396","DOI":"10.1016\/S0076-6879(97)77022-8","volume-title":"Methods in enzymology","author":"D Eisenberg","year":"1997","unstructured":"Eisenberg D, L\u00fcthy R, Bowie JU (1997) [20] VERIFY3D: assessment of protein models with three-dimensional profiles. Methods in enzymology, vol Vol. 277. Academic Press, pp 396\u2013404. https:\/\/doi.org\/10.1016\/S0076-6879(97)77022-8"},{"issue":"1","key":"2354_CR15","doi-asserted-by":"publisher","DOI":"10.1155\/2017\/8761610","volume":"2017","author":"MM Gakuubi","year":"2017","unstructured":"Gakuubi MM, Maina AW, Wagacha JM (2017) Antifungal activity of essential oil of Eucalyptus camaldulensis Dehnh. against selected Fusarium spp. Int J Microbiol 2017(1):8761610. https:\/\/doi.org\/10.1155\/2017\/8761610","journal-title":"Int J Microbiol"},{"key":"2354_CR16","doi-asserted-by":"publisher","first-page":"1943","DOI":"10.1007\/s42250-023-00640-4","volume":"6","author":"T Khan","year":"2023","unstructured":"Khan T et al (2023) Computational drug designing, synthesis, characterization and anti-bacterial activity evaluation of some mixed ligand-metal complexes of 2-hydroxybenzaldehydethiosemicarbazone as primary ligand. Chem Afr 6:1943\u20131960. https:\/\/doi.org\/10.1007\/s42250-023-00640-4","journal-title":"Chem Afr"},{"key":"2354_CR17","doi-asserted-by":"publisher","first-page":"1352907","DOI":"10.3389\/fphar.2024.1352907","volume":"15","author":"A Khan","year":"2024","unstructured":"Khan A et al (2024) Network pharmacology, molecular simulation, and binding free energy calculation-based investigation of Neosetophomone B revealed key targets for the treatment of cancer. Front Pharmacol 15:1352907. https:\/\/doi.org\/10.3389\/fphar.2024.1352907","journal-title":"Front Pharmacol"},{"key":"2354_CR18","doi-asserted-by":"publisher","DOI":"10.1186\/s43088-021-00095-x","author":"R Kothandan","year":"2021","unstructured":"Kothandan R, Rajan CASG, Arjun J et al (2021) Virtual screening of phytochemical compounds as potential inhibitors against SARS-CoV-2 infection. Beni-Suef Univ J Basic Appl Sci. https:\/\/doi.org\/10.1186\/s43088-021-00095-x","journal-title":"Beni-Suef Univ J Basic Appl Sci"},{"issue":"1","key":"2354_CR19","doi-asserted-by":"publisher","first-page":"12","DOI":"10.1186\/s13321-015-0059-5","volume":"7","author":"R Kriv\u00e1k","year":"2015","unstructured":"Kriv\u00e1k R, Hoksza D (2015) Improving protein-ligand binding site prediction accuracy by classification of inner pocket points using local features. J Cheminform 7(1):12. https:\/\/doi.org\/10.1186\/s13321-015-0059-5","journal-title":"J Cheminform"},{"issue":"7","key":"2354_CR21","doi-asserted-by":"publisher","first-page":"1951","DOI":"10.1021\/ci500020m","volume":"54","author":"R Kumari","year":"2014","unstructured":"Kumari R, Kumar R, Open Source Drug Discovery Consortium, Lynn A (2014) g_mmpbsa a GROMACS tool for high-throughput MM-PBSA calculations. J Chem Inf Model 54(7):1951\u20131962. https:\/\/doi.org\/10.1021\/ci500020m","journal-title":"J Chem Inf Model"},{"issue":"2","key":"2354_CR22","doi-asserted-by":"publisher","first-page":"283","DOI":"10.1107\/S0021889892009944","volume":"26","author":"RA Laskowski","year":"1993","unstructured":"Laskowski RA, MacArthur MW, Moss DS, Thornton JM (1993) PROCHECK: a program to check the stereochemical quality of protein structures. J Appl Crystallogr 26(2):283\u2013291. https:\/\/doi.org\/10.1107\/S0021889892009944","journal-title":"J Appl Crystallogr"},{"key":"2354_CR23","doi-asserted-by":"publisher","first-page":"337","DOI":"10.1016\/j.ddtec.2004.11.007","volume":"1","author":"CA Lipinski","year":"2004","unstructured":"Lipinski CA (2004) Lead- and drug-like compounds: the rule-of-five revolution. Drug Discov Today Technol 1:337\u2013341","journal-title":"Drug Discov Today Technol"},{"key":"2354_CR24","doi-asserted-by":"publisher","first-page":"71","DOI":"10.1111\/j.1364-3703.2012.00829.x","volume":"14","author":"X Liu","year":"2013","unstructured":"Liu X, Jiang J, Yin Y, Ma Z (2013) Involvement of FgERG4 in ergosterol biosynthesis, vegetative differentiation and virulence in Fusarium graminearum. Mol Plant Pathol 14:71\u201383. https:\/\/doi.org\/10.1111\/j.1364-3703.2012.00829.x","journal-title":"Mol Plant Pathol"},{"key":"2354_CR25","doi-asserted-by":"publisher","first-page":"25468","DOI":"10.1074\/jbc.C114.571778","volume":"289","author":"SM Mandal","year":"2014","unstructured":"Mandal SM, Mahata D, Migliolo L et al (2014) Glucose directly promotes antifungal resistance in the fungal pathogen, Candida spp. J Biol Chem 289:25468\u201325473. https:\/\/doi.org\/10.1074\/jbc.C114.571778","journal-title":"J Biol Chem"},{"key":"2354_CR26","first-page":"98","volume":"17","author":"T Miyata","year":"2015","unstructured":"Miyata T (2015) Discovery studio modeling environment. Ensemble 17:98\u2013104","journal-title":"Ensemble"},{"key":"2354_CR27","doi-asserted-by":"publisher","DOI":"10.2144\/fsoa-2022-0068","author":"S Monika","year":"2023","unstructured":"Monika S, Thirumal M, Kumar PR (2023) Phytochemical and biological review of Aegle marmelos Linn. Future Sci OA. https:\/\/doi.org\/10.2144\/fsoa-2022-0068","journal-title":"Future Sci OA"},{"key":"2354_CR28","doi-asserted-by":"publisher","DOI":"10.1155\/2014\/497606","author":"F Mujeeb","year":"2014","unstructured":"Mujeeb F, Bajpai P, Pathak N (2014) Phytochemical evaluation, antimicrobial activity, and determination of bioactive components from leaves of Aegle marmelos. BioMed Res Int. https:\/\/doi.org\/10.1155\/2014\/497606","journal-title":"BioMed Res Int"},{"key":"2354_CR29","doi-asserted-by":"publisher","DOI":"10.1038\/s41598-017-09644-w","author":"A Muszewska","year":"2017","unstructured":"Muszewska A, Stepniewska-Dziubinska MM, Steczkiewicz K et al (2017) Fungal lifestyle reflected in serine protease repertoire. Sci Rep. https:\/\/doi.org\/10.1038\/s41598-017-09644-w","journal-title":"Sci Rep"},{"key":"2354_CR30","doi-asserted-by":"crossref","unstructured":"Naithani R, Mehta RG, Shukla D, et al (2010) Antiviral Activity of Phytochemicals: A Current Perspective. In: Dietary Components and Immune Function. 421\u2013468","DOI":"10.1007\/978-1-60761-061-8_24"},{"issue":"W1","key":"2354_CR31","doi-asserted-by":"publisher","first-page":"W466","DOI":"10.1093\/nar\/gkaf421","volume":"53","author":"L Pol\u00e1k","year":"2025","unstructured":"Pol\u00e1k L, \u0160koda P, Riedlov\u00e1 K, Kriv\u00e1k R, Novotn\u00fd M, Hoksza D (2025) PrankWeb 4: a modular web server for protein\u2013ligand binding site prediction and downstream analysis. Nucleic Acids Res 53(W1):W466\u2013W471. https:\/\/doi.org\/10.1093\/nar\/gkaf421","journal-title":"Nucleic Acids Res"},{"issue":"1","key":"2354_CR32","doi-asserted-by":"publisher","first-page":"71","DOI":"10.1016\/S2222-1808(14)60318-2","volume":"4","author":"S Rahman","year":"2014","unstructured":"Rahman S, Parvin R (2014) Therapeutic potential of Aegle marmelos (L.)-an overview. Asian Pac J Trop Dis 4(1):71\u201377. https:\/\/doi.org\/10.1016\/S2222-1808(14)60318-2","journal-title":"Asian Pac J Trop Dis"},{"key":"2354_CR33","doi-asserted-by":"publisher","DOI":"10.1128\/mbio.01755-18","author":"ML Rodrigues","year":"2018","unstructured":"Rodrigues ML (2018) The multifunctional fungal ergosterol. Mbio. https:\/\/doi.org\/10.1128\/mbio.01755-18","journal-title":"Mbio"},{"key":"2354_CR34","doi-asserted-by":"publisher","first-page":"3381","DOI":"10.1093\/nar\/gkg520","volume":"31","author":"T Schwede","year":"2003","unstructured":"Schwede T, Kopp J, Guex N, Peitsch MC (2003) SWISS-MODEL: an automated protein homology-modeling server. Nucleic Acids Res 31:3381\u20133385. https:\/\/doi.org\/10.1093\/nar\/gkg520","journal-title":"Nucleic Acids Res"},{"issue":"18","key":"2354_CR35","doi-asserted-by":"publisher","first-page":"10889","DOI":"10.3390\/ijms231810889","volume":"23","author":"N Sharma","year":"2022","unstructured":"Sharma N, Radha Kumar M et al (2022) Aegle marmelos (L.) Correa: an underutilized fruit with high nutraceutical values: a review. Int J Mol Sci 23(18):10889","journal-title":"Int J Mol Sci"},{"key":"2354_CR36","doi-asserted-by":"publisher","first-page":"77","DOI":"10.1016\/j.cropro.2018.11.017","volume":"117","author":"F Sun","year":"2019","unstructured":"Sun F, Sun S, Zhu L et al (2019) Confirmation of Fusarium oxysporum as a causal agent of mung bean wilt in China. Crop Prot 117:77\u201385. https:\/\/doi.org\/10.1016\/j.cropro.2018.11.017","journal-title":"Crop Prot"},{"key":"2354_CR37","unstructured":"Turner, P. J. (2005). XMGRACE, Version 5.1. 19.\u00a0Center for coastal and land-margin research, Oregon Graduate Institute of Science and Technology, Beaverton, OR,\u00a02(5), 19."},{"key":"2354_CR38","doi-asserted-by":"publisher","DOI":"10.1063\/1.2136877","author":"Y Wu","year":"2006","unstructured":"Wu Y, Tepper HL, Voth GA (2006) Flexible simple point-charge water model with improved liquid-state properties. J Chem Phys. https:\/\/doi.org\/10.1063\/1.2136877","journal-title":"J Chem Phys"},{"key":"2354_CR39","doi-asserted-by":"publisher","first-page":"W5","DOI":"10.1093\/nar\/gkab255","volume":"49","author":"G Xiong","year":"2021","unstructured":"Xiong G, Wu Z, Yi J et al (2021) ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties. Nucleic Acids Res 49:W5\u2013W14. https:\/\/doi.org\/10.1093\/nar\/gkab255","journal-title":"Nucleic Acids Res"},{"key":"2354_CR40","doi-asserted-by":"publisher","first-page":"97","DOI":"10.3389\/fpls.2013.00097","volume":"4","author":"KA Yadeta","year":"2013","unstructured":"Yadeta KA, Thomma BPHJ (2013) The xylem as battleground for plant hosts and vascular wilt pathogens. Front. Plant Sci. 4:97","journal-title":"Front. Plant Sci."},{"key":"2354_CR41","doi-asserted-by":"publisher","first-page":"1","DOI":"10.3347\/kjp.2015.53.1.1","volume":"53","author":"Y Yang","year":"2015","unstructured":"Yang Y, Wen YJ, Cai YN et al (2015) Serine proteases of parasitic helminths. Korean J Parasitol 53:1\u201311. https:\/\/doi.org\/10.3347\/kjp.2015.53.1.1","journal-title":"Korean J Parasitol"},{"key":"2354_CR42","doi-asserted-by":"publisher","first-page":"1","DOI":"10.5423\/PPJ.RW.05.2012.0072","volume":"29","author":"MY Yoon","year":"2013","unstructured":"Yoon MY, Cha B, Kim JC (2013) Recent trends in studies on botanical fungicides in agriculture. Plant Pathol J 29:1\u20139. https:\/\/doi.org\/10.5423\/PPJ.RW.05.2012.0072","journal-title":"Plant Pathol J"},{"key":"2354_CR43","doi-asserted-by":"publisher","first-page":"3347","DOI":"10.1021\/acs.est.8b04392","volume":"53","author":"JP Zubrod","year":"2019","unstructured":"Zubrod JP, Bundschuh M, Arts G et al (2019) Fungicides: an overlooked pesticide class? Environ Sci Technol 53:3347\u20133365. https:\/\/doi.org\/10.1021\/acs.est.8b04392","journal-title":"Environ Sci Technol"},{"key":"2354_CR44","doi-asserted-by":"publisher","first-page":"882","DOI":"10.1111\/mpp.13068","volume":"22","author":"Q Zuriegat","year":"2021","unstructured":"Zuriegat Q, Zheng Y, Liu H et al (2021) Current progress on pathogenicity-related transcription factors in Fusarium oxysporum. Mol Plant Pathol 22:882\u2013895","journal-title":"Mol Plant Pathol"}],"container-title":["Antonie van Leeuwenhoek"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s10482-026-02354-2.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s10482-026-02354-2","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s10482-026-02354-2.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,7,14]],"date-time":"2026-07-14T13:50:03Z","timestamp":1784037003000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1007\/s10482-026-02354-2"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,6,12]]},"references-count":42,"journal-issue":{"issue":"7","published-print":{"date-parts":[[2026,7]]}},"alternative-id":["2354"],"URL":"https:\/\/doi.org\/10.1007\/s10482-026-02354-2","relation":{},"ISSN":["0003-6072","1572-9699"],"issn-type":[{"value":"0003-6072","type":"print"},{"value":"1572-9699","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,6,12]]},"assertion":[{"value":"21 February 2026","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"29 May 2026","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"12 June 2026","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"order":1,"name":"Ethics","group":{"name":"EthicsHeading","label":"Declarations"}},{"value":"The authors declare no competing interests.","order":2,"name":"Ethics","group":{"name":"EthicsHeading","label":"Conflict of interest"}}],"article-number":"143"}}