{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,2]],"date-time":"2026-09-02T00:53:25Z","timestamp":1788310405392,"version":"build-2803163510"},"reference-count":66,"publisher":"MDPI AG","issue":"11","license":[{"start":{"date-parts":[[2026,6,2]],"date-time":"2026-06-02T00:00:00Z","timestamp":1780358400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Ministry of Science and Higher Education of the Republic of Kazakhstan","award":["AP23488108"],"award-info":[{"award-number":["AP23488108"]}]},{"award":["AP23488108"],"award-info":[{"award-number":["AP23488108"]}],"id":[{"id":"https:\/\/ror.org\/05tyne317","id-type":"ROR","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>The search for novel antiviral agents against Newcastle disease virus (NDV) remains a priority in industrial poultry farming due to the virus\u2019s high contagiousness and associated economic losses, prompting evaluation of polyene macrolides as potential therapeutic candidates. We employed a comprehensive approach combining computational modeling (molecular docking and dynamics simulation) and laboratory experiments to investigate the antiviral potential of natamycin, nystatin, and filipin complex against three NDV strains. Molecular docking analysis indicated binding sites for macrolides within the hydrophobic regions of surface glycoproteins HN and F, with binding energies ranging from \u22126.5 to \u221210.5 kcal\/mol, while 50 ns molecular dynamics simulation confirmed complex stability. Laboratory testing using fluorescence-based neuraminidase assays demonstrated dose-dependent inhibitory activity with IC50 values of 0.0043 \u00b1 0.0015 mg\/mL for filipin complex, 0.0117 \u00b1 0.0029 mg\/mL for nystatin, and 0.0220 \u00b1 0.0138 mg\/mL for natamycin, with similar ranking observed for fusion inhibition (EC50 values of 0.00053 \u00b1 0.00039, 0.00545 \u00b1 0.00560, and 0.01196 \u00b1 0.00965 mg\/mL, respectively). While filipin complex exhibited the highest antiviral activity, its significant cytotoxicity limits therapeutic application, whereas natamycin demonstrated a favorable safety profile consistent with its GRAS status. These findings indicate that natamycin exhibits a favorable safety-to-efficacy profile in vitro, warranting further in vivo investigation to clarify its mechanism of action and establish practical application protocols for NDV control in poultry.<\/jats:p>","DOI":"10.3390\/molecules31111915","type":"journal-article","created":{"date-parts":[[2026,6,2]],"date-time":"2026-06-02T11:25:31Z","timestamp":1780399531000},"page":"1915","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Antiviral Activity of Polyene Macrolides Against Newcastle Disease Virus: Computational and Experimental Insights"],"prefix":"10.3390","volume":"31","author":[{"ORCID":"https:\/\/orcid.org\/0009-0009-4261-5330","authenticated-orcid":false,"given":"Aidar","family":"Mukhametkaliyev","sequence":"first","affiliation":[{"name":"Faculty of Veterinary and Zooengineering, Kazakh National Agrarian Research University, Almaty 050010, Kazakhstan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Andrey","family":"Bogoyavlenskiy","sequence":"additional","affiliation":[{"name":"Laboratory of Antiviral Protection, Research and Production Center for Microbiology and Virology, Almaty 050010, Kazakhstan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3638-3341","authenticated-orcid":false,"given":"Pavel","family":"Alexyuk","sequence":"additional","affiliation":[{"name":"Laboratory of Antiviral Protection, Research and Production Center for Microbiology and Virology, Almaty 050010, Kazakhstan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Madina","family":"Alexyuk","sequence":"additional","affiliation":[{"name":"Laboratory of Antiviral Protection, Research and Production Center for Microbiology and Virology, Almaty 050010, Kazakhstan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Nadezhda","family":"Sokolova","sequence":"additional","affiliation":[{"name":"Laboratory of Antiviral Protection, Research and Production Center for Microbiology and Virology, Almaty 050010, Kazakhstan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yergali","family":"Moldakhanov","sequence":"additional","affiliation":[{"name":"Laboratory of Antiviral Protection, Research and Production Center for Microbiology and Virology, Almaty 050010, Kazakhstan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Kuralay","family":"Akanova","sequence":"additional","affiliation":[{"name":"Laboratory of Antiviral Protection, Research and Production Center for Microbiology and Virology, Almaty 050010, Kazakhstan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Aziza","family":"Temirbayeva","sequence":"additional","affiliation":[{"name":"Laboratory of Antiviral Protection, Research and Production Center for Microbiology and Virology, Almaty 050010, Kazakhstan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Assilbek","family":"Mussoyev","sequence":"additional","affiliation":[{"name":"Faculty of Veterinary and Zooengineering, Kazakh National Agrarian Research University, Almaty 050010, Kazakhstan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7210-2530","authenticated-orcid":false,"given":"Krzysztof","family":"\u015amietanka","sequence":"additional","affiliation":[{"name":"Department of Virology and Viral Animal Diseases, National Veterinary Research Institute, Al. Partyzant\u00f3w 57, 24-100 Pu\u0142awy, Poland"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2648-8975","authenticated-orcid":false,"given":"Vladimir","family":"Berezin","sequence":"additional","affiliation":[{"name":"Laboratory of Antiviral Protection, Research and Production Center for Microbiology and Virology, Almaty 050010, Kazakhstan"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2026,6,2]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"21964","DOI":"10.1039\/C9RA03579F","article-title":"The Secondary Metabolites of Rare Actinomycetes: Chemistry and Bioactivity","volume":"9","author":"Ding","year":"2019","journal-title":"RSC Adv."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"DMIH2-0021-2015","DOI":"10.1128\/microbiolspec.DMIH2-0021-2015","article-title":"Aerobic Actinomycetes of Clinical Significance","volume":"4","author":"Mochon","year":"2016","journal-title":"Microbiol. Spectr."},{"key":"ref_3","doi-asserted-by":"crossref","unstructured":"Silva, G.D.C., Kitano, I.T., Ribeiro, I.A.D.F., and Lacava, P.T. (2022). The Potential Use of Actinomycetes as Microbial Inoculants and Biopesticides in Agriculture. Front. Soil. Sci., 2.","DOI":"10.3389\/fsoil.2022.833181"},{"key":"ref_4","doi-asserted-by":"crossref","first-page":"1179","DOI":"10.1007\/s00253-018-09577-y","article-title":"Streptomyces: Implications and Interactions in Plant Growth Promotion","volume":"103","author":"Olanrewaju","year":"2019","journal-title":"Appl. Microbiol. Biotechnol."},{"key":"ref_5","doi-asserted-by":"crossref","first-page":"862","DOI":"10.1111\/j.1574-6976.2011.00313.x","article-title":"Streptomyces as Symbionts: An Emerging and Widespread Theme?","volume":"36","author":"Seipke","year":"2012","journal-title":"FEMS Microbiol. Rev."},{"key":"ref_6","doi-asserted-by":"crossref","first-page":"a0000024","DOI":"10.36877\/pmmb.a0000024","article-title":"A Review on Mangrove Actinobacterial Diversity: The Roles of Streptomyces and Novel Species Discovery","volume":"2","author":"Law","year":"2019","journal-title":"Prog. Micobes Mol. Biol."},{"key":"ref_7","doi-asserted-by":"crossref","unstructured":"Raveh, A., Delekta, P.C., Dobry, C.J., Peng, W., Schultz, P.J., Blakely, P.K., Tai, A.W., Matainaho, T., Irani, D.N., and Sherman, D.H. (2013). Discovery of Potent Broad Spectrum Antivirals Derived from Marine Actinobacteria. PLoS ONE, 8.","DOI":"10.1371\/journal.pone.0082318"},{"key":"ref_8","doi-asserted-by":"crossref","unstructured":"Prudhomme, J., McDaniel, E., Ponts, N., Bertani, S., Fenical, W., Jensen, P., and Le Roch, K. (2008). Marine Actinomycetes: A New Source of Compounds against the Human Malaria Parasite. PLoS ONE, 3.","DOI":"10.1371\/journal.pone.0002335"},{"key":"ref_9","doi-asserted-by":"crossref","unstructured":"Wang, M.-Y., Ye, K.-Q., Li, D.-T., Guo, C.-L., Ge, J.-C., Yu, X.-P., and Shentu, X.-P. (2025). A New Antifungal Compound from Streptomyces Diastatochromogenes. BMC Biotechnol., 25.","DOI":"10.1186\/s12896-025-01012-1"},{"key":"ref_10","doi-asserted-by":"crossref","first-page":"440","DOI":"10.1007\/s12088-015-0537-5","article-title":"Strain Improvement of Streptomyces Xanthochromogenes RIA 1098 for Enhanced Pravastatin Production at High Compactin Concentrations","volume":"55","author":"Dzhavakhiya","year":"2015","journal-title":"Indian J. Microbiol."},{"key":"ref_11","doi-asserted-by":"crossref","first-page":"177","DOI":"10.1007\/s12088-016-0627-z","article-title":"Antibacterial, Anticancer and Neuroprotective Activities of Rare Actinobacteria from Mangrove Forest Soils","volume":"57","author":"Azman","year":"2017","journal-title":"Indian J. Microbiol."},{"key":"ref_12","doi-asserted-by":"crossref","first-page":"2168","DOI":"10.1182\/blood-2018-11-844555","article-title":"Cross Talk between Neutrophils and the Microbiota","volume":"133","author":"Zhang","year":"2019","journal-title":"Blood"},{"key":"ref_13","doi-asserted-by":"crossref","first-page":"72","DOI":"10.1186\/s43141-021-00156-9","article-title":"Secondary Metabolites and Biodiversity of Actinomycetes","volume":"19","author":"Selim","year":"2021","journal-title":"J. Genet. Eng. Biotechnol."},{"key":"ref_14","doi-asserted-by":"crossref","first-page":"264020","DOI":"10.1155\/2013\/264020","article-title":"Actinomycetes: A Repertory of Green Catalysts with a Potential Revenue Resource","volume":"2013","author":"Prakash","year":"2013","journal-title":"BioMed Res. Int."},{"key":"ref_15","doi-asserted-by":"crossref","unstructured":"Junior, A.A.T., Dos Anjos, T.N., Gutarra, M.L.E., Nascimento, R.P.D., and Itabaiana, I. (2025). Production of Lipase from Streptomyces spp. AM9-01 by Solid-State Fermentation of Residual Babassu Mesocarp and Immobilization in Accurel\u00ae MP1000. Reactions, 6.","DOI":"10.3390\/reactions6010011"},{"key":"ref_16","doi-asserted-by":"crossref","first-page":"2107","DOI":"10.1128\/aem.60.6.2107-2112.1994","article-title":"Pectinolytic Enzymes from Actinomycetes for the Degumming of Ramie Bast Fibers","volume":"60","author":"Kim","year":"1994","journal-title":"Appl. Environ. Microbiol."},{"key":"ref_17","doi-asserted-by":"crossref","first-page":"164","DOI":"10.1186\/1475-2859-11-164","article-title":"Cloning and Recombinant Expression of a Cellulase from the Cellulolytic Strain Streptomyces sp. G12 Isolated from Compost","volume":"11","author":"Amore","year":"2012","journal-title":"Microb. Cell Fact."},{"key":"ref_18","doi-asserted-by":"crossref","first-page":"115","DOI":"10.4308\/hjb.14.3.115","article-title":"Characterization of Xylanase from Streptomyces spp. Strain C1-3","volume":"14","author":"Meryandini","year":"2007","journal-title":"HAYATI J. Biosci."},{"key":"ref_19","first-page":"370","article-title":"A Cellulase-Free, Thermoactive and Alkali Xylanase Production by Terrestrial Streptomyces sp. CA24","volume":"37","author":"Porsuk","year":"2013","journal-title":"Turk. J. Biol."},{"key":"ref_20","doi-asserted-by":"crossref","first-page":"217","DOI":"10.1186\/s12934-021-01706-z","article-title":"Evaluation of the Anticarcinogenic Potential of the Endophyte, Streptomyces sp. LRE541 Isolated from Lilium Davidii Var. Unicolor (Hoog) Cotton","volume":"20","author":"Ma","year":"2021","journal-title":"Microb. Cell Fact."},{"key":"ref_21","doi-asserted-by":"crossref","first-page":"150","DOI":"10.1186\/s12985-019-1254-1","article-title":"Antiviral Activities of Extremophilic Actinomycetes Extracts from Kazakhstan\u2019s Unique Ecosystems against Influenza Viruses and Paramyxoviruses","volume":"16","author":"Berezin","year":"2019","journal-title":"Virol. J."},{"key":"ref_22","doi-asserted-by":"crossref","first-page":"63","DOI":"10.1016\/j.ijantimicag.2005.09.008","article-title":"Bleomycin Has Antiviral Properties against Drug-Resistant HIV Strains and Sensitises Virus to Currently Used Antiviral Agents","volume":"27","author":"Georgiou","year":"2006","journal-title":"Int. J. Antimicrob. Agents"},{"key":"ref_23","doi-asserted-by":"crossref","first-page":"169","DOI":"10.1002\/jmv.1890060210","article-title":"Inhibition of Influenza a Virus Replication by Rifampicin and Selenocystamine","volume":"6","author":"And","year":"1980","journal-title":"J. Med. Virol."},{"key":"ref_24","first-page":"52","article-title":"Polyene antibiotics used in antifungal therapy","volume":"2","author":"Amangeldi","year":"2024","journal-title":"Microbiol. Virol."},{"key":"ref_25","doi-asserted-by":"crossref","first-page":"4688","DOI":"10.1002\/anie.200806121","article-title":"The Biosynthetic Logic of Polyketide Diversity","volume":"48","author":"Hertweck","year":"2009","journal-title":"Angew. Chem. Int. Ed."},{"key":"ref_26","doi-asserted-by":"crossref","unstructured":"Luo, X., Yang, J., Chen, F., Lin, X., Chen, C., Zhou, X., Liu, S., and Liu, Y. (2018). Structurally Diverse Polyketides From the Mangrove-Derived Fungus Diaporthe sp. SCSIO 41011 With Their Anti-Influenza A Virus Activities. Front. Chem., 6.","DOI":"10.3389\/fchem.2018.00282"},{"key":"ref_27","doi-asserted-by":"crossref","unstructured":"Zheng, K., Xie, C., and Hong, R. (2015). Bioinspired Iterative Synthesis of Polyketides. Front. Chem., 3.","DOI":"10.3389\/fchem.2015.00032"},{"key":"ref_28","doi-asserted-by":"crossref","first-page":"204020662096171","DOI":"10.1177\/2040206620961712","article-title":"Clinical Evidences on the Antiviral Properties of Macrolide Antibiotics in the COVID-19 Era and Beyond","volume":"28","author":"Poddighe","year":"2020","journal-title":"Antivir. Chem. Chemother."},{"key":"ref_29","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1134\/S1990750822010024","article-title":"Antifungal Macrocycle Antibiotic Amphotericin B\u2014Its Present and Future. Multidisciplinary Perspective for the Use in the Medical Practice","volume":"16","author":"Baghirova","year":"2022","journal-title":"Biochem. Mosc. Suppl. Ser. B"},{"key":"ref_30","doi-asserted-by":"crossref","first-page":"63","DOI":"10.1016\/0005-2736(76)90178-4","article-title":"Permeability Properties of the Membrane of Vesicular Stomatitis Virions","volume":"433","author":"Bittman","year":"1976","journal-title":"Biochim. Biophys. Acta Biomembr."},{"key":"ref_31","doi-asserted-by":"crossref","unstructured":"Srivastava, K.S., Jeswani, V., Pal, N., Bohra, B., Vishwakarma, V., Bapat, A.A., Patnaik, Y.P., Khanna, N., and Shukla, R. (2023). Japanese Encephalitis Virus: An Update on the Potential Antivirals and Vaccines. Vaccines, 11.","DOI":"10.3390\/vaccines11040742"},{"key":"ref_32","doi-asserted-by":"crossref","first-page":"1","DOI":"10.3201\/eid1501.080311","article-title":"Past, Present, and Future of Japanese Encephalitis","volume":"15","author":"Erlanger","year":"2009","journal-title":"Emerg. Infect. Dis."},{"key":"ref_33","doi-asserted-by":"crossref","first-page":"33150","DOI":"10.1038\/srep33150","article-title":"Amphotericin B Inhibits Enterovirus 71 Replication by Impeding Viral Entry","volume":"6","author":"Xu","year":"2016","journal-title":"Sci. Rep."},{"key":"ref_34","first-page":"006392","article-title":"Repurposed Nystatin to Inhibit SARS-CoV-2 and Mutants in the GI Tract","volume":"40","author":"Seffer","year":"2021","journal-title":"Biomed. J. Sci. Tech. Res."},{"key":"ref_35","doi-asserted-by":"crossref","unstructured":"Wasan, K.M., and Galliano, C. (2022). Determining the Antiviral Activity of Two Polyene Macrolide Antibiotics Following Treatment in Kidney Cells Infected with SARS-CoV-2. bioRxiv.","DOI":"10.1101\/2022.07.23.501242"},{"key":"ref_36","doi-asserted-by":"crossref","first-page":"475","DOI":"10.1089\/aid.1993.9.475","article-title":"Inhibition of HIV-1 Replication in H9 Cells by Nystatin-A Compared with Other Antiviral Agents","volume":"9","author":"Selvam","year":"1993","journal-title":"AIDS Res. Hum. Retroviruses"},{"key":"ref_37","doi-asserted-by":"crossref","first-page":"e01234-24","DOI":"10.1128\/aac.01234-24","article-title":"In Vivo Pharmacodynamic Evaluation of the Novel Nystatin Derivative BSG005 in the Invasive Candidiasis and Invasive Pulmonary Aspergillosis Mouse Models","volume":"68","author":"Lepak","year":"2024","journal-title":"Antimicrob. Agents Chemother."},{"key":"ref_38","doi-asserted-by":"crossref","first-page":"152","DOI":"10.1128\/mr.56.1.152-179.1992","article-title":"Evolution and Ecology of Influenza A Viruses","volume":"56","author":"Webster","year":"1992","journal-title":"Microbiol. Rev."},{"key":"ref_39","doi-asserted-by":"crossref","first-page":"383","DOI":"10.1038\/s41577-019-0143-6","article-title":"The Human Antibody Response to Influenza A Virus Infection and Vaccination","volume":"19","author":"Krammer","year":"2019","journal-title":"Nat. Rev. Immunol."},{"key":"ref_40","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1038\/s41426-018-0178-y","article-title":"The Molecular Basis of Antigenic Variation among A(H9N2) Avian Influenza Viruses","volume":"7","author":"Peacock","year":"2018","journal-title":"Emerg. Microbes Infect."},{"key":"ref_41","doi-asserted-by":"crossref","first-page":"fuae014","DOI":"10.1093\/femsre\/fuae014","article-title":"Epitopes in the HA and NA of H5 and H7 Avian Influenza Viruses That Are Important for Antigenic Drift","volume":"48","author":"Luczo","year":"2024","journal-title":"FEMS Microbiol. Rev."},{"key":"ref_42","doi-asserted-by":"crossref","unstructured":"Kondakova, O.A., Agranovsky, A.A., Ryabchevskaya, E.M., Umarova, E.P., Granovskiy, D.L., Toropov, S.E., Evtushenko, E.A., Nikitin, N.A., and Karpova, O.V. (2025). Genetic Diversity of Newcastle Disease Virus and Its Implications for Vaccine Development. Vet. Sci., 12.","DOI":"10.3390\/vetsci12090858"},{"key":"ref_43","doi-asserted-by":"crossref","unstructured":"\u015amietanka, K., Tyborowska, J., Olszewska-Tomczyk, M., Doma\u0144ska-Blicharz, K., Minta, Z., Rabalski, L., Czarnota, A., Kucharczyk, K., and Szewczyk, B. (2019). A Recombinant Turkey Herpesvirus Expressing F and HN Genes of Avian Avulavirus-1 (AAvV-1) Genotype VI Confers Cross-Protection against Challenge with Virulent AAvV-1 Genotypes IV and VII in Chickens. Viruses, 11.","DOI":"10.3390\/v11090784"},{"key":"ref_44","doi-asserted-by":"crossref","unstructured":"Kannan, T.A., Palani, S., Ramasamy, S., Karuppusamy, S., Peters, S.O., and Muthusamy, M. (2025). Genetic Resistance to Newcastle Disease in Poultry: A Narrative Review. Poultry, 4.","DOI":"10.3390\/poultry4030040"},{"key":"ref_45","doi-asserted-by":"crossref","first-page":"34060","DOI":"10.1038\/s41598-025-14003-1","article-title":"Field Outbreak Investigation and Immunoinformatic Analysis Suggest Potential Immune Evasion by Newcastle Disease Virus Sub-Genotype XIV.2 in Nigeria","volume":"15","author":"Sajo","year":"2025","journal-title":"Sci. Rep."},{"key":"ref_46","doi-asserted-by":"crossref","first-page":"20979","DOI":"10.1021\/acs.jmedchem.5c01610","article-title":"Membrane Perturbations and Assay Interferences by Ivermectin Explain Its In Vitro SARS-CoV-2 Antiviral Activities and Lack of Translatability","volume":"68","author":"Eastman","year":"2025","journal-title":"J. Med. Chem."},{"key":"ref_47","doi-asserted-by":"crossref","first-page":"257","DOI":"10.1016\/0304-4157(86)90002-X","article-title":"How do the polyene macrolide antibiotics affect the cellular membrane properties?","volume":"864","author":"Bolard","year":"1986","journal-title":"Biochim. Biophys. Acta"},{"key":"ref_48","doi-asserted-by":"crossref","first-page":"459","DOI":"10.2174\/138920009788898019","article-title":"Amphotericin B and its new derivatives\u2014Mode of action","volume":"10","author":"Baginski","year":"2009","journal-title":"Curr. Drug Metab."},{"key":"ref_49","doi-asserted-by":"crossref","first-page":"2618","DOI":"10.1128\/AAC.01794-09","article-title":"Natamycin inhibits vacuole fusion at the priming phase via a specific interaction with ergosterol","volume":"54","author":"Welscher","year":"2010","journal-title":"Antimicrob. Agents Chemother."},{"key":"ref_50","doi-asserted-by":"crossref","first-page":"223","DOI":"10.1016\/j.riam.2009.06.003","article-title":"Amphotericin B: Side effects and toxicity","volume":"26","year":"2009","journal-title":"Rev. Iberoam. Micol."},{"key":"ref_51","doi-asserted-by":"crossref","first-page":"37","DOI":"10.1002\/rmv.483","article-title":"Mechanisms of action of ribavirin against distinct viruses","volume":"16","author":"Graci","year":"2006","journal-title":"Rev. Med. Virol."},{"key":"ref_52","doi-asserted-by":"crossref","first-page":"5912","DOI":"10.1021\/jm050362n","article-title":"A critical assessment of docking programs and scoring functions","volume":"49","author":"Warren","year":"2006","journal-title":"J. Med. Chem."},{"key":"ref_53","doi-asserted-by":"crossref","first-page":"1129","DOI":"10.1016\/j.neuron.2018.08.011","article-title":"Molecular dynamics simulation for all","volume":"99","author":"Hollingsworth","year":"2018","journal-title":"Neuron"},{"key":"ref_54","first-page":"37","article-title":"Molecular dynamics simulations: Advances and applications","volume":"8","author":"Hospital","year":"2015","journal-title":"Adv. Appl. Bioinform. Chem."},{"key":"ref_55","doi-asserted-by":"crossref","first-page":"1625","DOI":"10.1021\/acs.accounts.7b00083","article-title":"Advancing drug discovery through enhanced free energy calculations","volume":"50","author":"Abel","year":"2017","journal-title":"Acc. Chem. Res."},{"key":"ref_56","doi-asserted-by":"crossref","first-page":"429","DOI":"10.1146\/annurev-biophys-042910-155245","article-title":"Biomolecular simulation: A computational microscope for molecular biology","volume":"41","author":"Dror","year":"2012","journal-title":"Annu Rev. Biophys."},{"key":"ref_57","doi-asserted-by":"crossref","first-page":"400","DOI":"10.1038\/nchembio.1496","article-title":"Amphotericin forms an extramembranous and fungicidal sterol sponge","volume":"10","author":"Anderson","year":"2014","journal-title":"Nat. Chem. Biol."},{"key":"ref_58","doi-asserted-by":"crossref","first-page":"s186","DOI":"10.5530\/ijper.53.2s.65","article-title":"EPR and UV-Vis Spectroscopic Studies of the Influence of Ultraviolet Irradiation on Antioxidant Interactions of Nystatin","volume":"53","author":"Ramos","year":"2019","journal-title":"Indian J. Pharm. Educ. Res."},{"key":"ref_59","unstructured":"Hu, Z., Ahmad, H., Zhang, J., Zhang, L., and Wang, T. (2020). Effects of Natamycin on Growth Performance, Serum Biochemical Parameters and Antioxidant Capacity in Broiler Chickens. Animals, 10."},{"key":"ref_60","first-page":"1341","article-title":"Polyene antibiotics inhibit superoxide-producing NADPH oxidase in a polymorphonuclear cell-free system","volume":"46","author":"Koshkin","year":"1993","journal-title":"Biochem. Pharmacol."},{"key":"ref_61","doi-asserted-by":"crossref","first-page":"455","DOI":"10.1002\/jcc.21334","article-title":"AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading","volume":"31","author":"Trott","year":"2010","journal-title":"J. Comput. Chem."},{"key":"ref_62","doi-asserted-by":"crossref","first-page":"3891","DOI":"10.1021\/acs.jcim.1c00203","article-title":"AutoDock Vina 1.2.0: New docking methods, expanded force field, and Python bindings","volume":"61","author":"Eberhardt","year":"2021","journal-title":"J. Chem. Inf. Model."},{"key":"ref_63","doi-asserted-by":"crossref","first-page":"2785","DOI":"10.1002\/jcc.21256","article-title":"AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility","volume":"30","author":"Morris","year":"2009","journal-title":"J. Comput. Chem."},{"key":"ref_64","doi-asserted-by":"crossref","first-page":"235","DOI":"10.1093\/nar\/28.1.235","article-title":"The Protein Data Bank","volume":"28","author":"Berman","year":"2000","journal-title":"Nucleic Acids Res."},{"key":"ref_65","doi-asserted-by":"crossref","first-page":"985","DOI":"10.1038\/s41597-024-03793-0","article-title":"PharmaBench: Enhancing ADMET Benchmarks with Large Language Models","volume":"11","author":"Niu","year":"2024","journal-title":"Sci. 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