{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,17]],"date-time":"2026-02-17T11:36:47Z","timestamp":1771328207278,"version":"3.50.1"},"reference-count":48,"publisher":"Springer Science and Business Media LLC","issue":"1","license":[{"start":{"date-parts":[[2026,2,17]],"date-time":"2026-02-17T00:00:00Z","timestamp":1771286400000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"},{"start":{"date-parts":[[2026,2,17]],"date-time":"2026-02-17T00:00:00Z","timestamp":1771286400000},"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":["Netw Model Anal Health Inform Bioinforma"],"DOI":"10.1007\/s13721-026-00751-1","type":"journal-article","created":{"date-parts":[[2026,2,17]],"date-time":"2026-02-17T10:37:45Z","timestamp":1771324665000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Inhibition of viral fusion via HR1-binding peptides: a machine learning and molecular dynamics-guided strategy against Nipah virus"],"prefix":"10.1007","volume":"15","author":[{"ORCID":"https:\/\/orcid.org\/0009-0006-8365-9258","authenticated-orcid":false,"given":"Dharmendrasinh F.","family":"Rao","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4919-1322","authenticated-orcid":false,"given":"Saumya K.","family":"Patel","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4536-9541","authenticated-orcid":false,"given":"Himanshu A.","family":"Pandya","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"297","published-online":{"date-parts":[[2026,2,17]]},"reference":[{"key":"751_CR1","doi-asserted-by":"publisher","first-page":"e95","DOI":"10.1017\/S0950268819000086","volume":"147","author":"M Aditi, Shariff","year":"2019","unstructured":"Aditi, Shariff M (2019) Nipah virus infection: a review. Epidemiol Infect 147:e95. https:\/\/doi.org\/10.1017\/S0950268819000086","journal-title":"Epidemiol Infect"},{"issue":"7","key":"751_CR2","doi-asserted-by":"publisher","first-page":"475","DOI":"10.4103\/ijccm.IJCCM_282_18","volume":"22","author":"AK Ajith Kumar","year":"2018","unstructured":"Ajith Kumar AK, Anoop Kumar AS (2018) Deadly Nipah outbreak in Kerala: lessons learned for the future. Indian J Crit Care Med 22(7):475\u2013476. https:\/\/doi.org\/10.4103\/ijccm.IJCCM_282_18","journal-title":"Indian J Crit Care Med"},{"key":"751_CR4","doi-asserted-by":"publisher","DOI":"10.1007\/s10462-020-09896-5","author":"C Bent\u00e9jac","year":"2021","unstructured":"Bent\u00e9jac C, Cs\u00f6rg\u0151 A, Mart\u00ednez-Mu\u00f1oz G (2021) A comparative analysis of gradient boosting algorithms. Artif Intell Rev. https:\/\/doi.org\/10.1007\/s10462-020-09896-5","journal-title":"Artif Intell Rev"},{"key":"751_CR5","doi-asserted-by":"publisher","DOI":"10.1186\/1743-422X-2-57","author":"KN Bossart","year":"2005","unstructured":"Bossart KN, Mungall BA, Crameri G et al (2005) Inhibition of Henipavirus fusion and infection by heptad-derived peptides of the Nipah virus fusion glycoprotein. Virol J. https:\/\/doi.org\/10.1186\/1743-422X-2-57","journal-title":"Virol J"},{"issue":"1","key":"751_CR6","doi-asserted-by":"publisher","first-page":"159","DOI":"10.3390\/ani13010159","volume":"3","author":"L Di Bruno","year":"2022","unstructured":"Bruno L, Nappo MA, Ferrari L, Di Lecce R, Guarnieri C, Cantoni AM, Corradi A (2022) Nipah virus disease: epidemiological, clinical, diagnostic and legislative aspects of this unpredictable emerging zoonosis. Animals 3(1):159. https:\/\/doi.org\/10.3390\/ani13010159","journal-title":"Animals"},{"key":"751_CR7","doi-asserted-by":"publisher","DOI":"10.1002\/prot.10389","author":"R Chen","year":"2003","unstructured":"Chen R, Li L, Weng Z (2003) ZDOCK: an initial-stage protein-docking algorithm. Protein Sci. https:\/\/doi.org\/10.1002\/prot.10389","journal-title":"Protein Sci"},{"key":"751_CR8","doi-asserted-by":"publisher","DOI":"10.7717\/PEERJ-CS.623","author":"D Chicco","year":"2021","unstructured":"Chicco D, Warrens MJ, Jurman G (2021) The coefficient of determination R-squared is more informative than SMAPE, MAE, MAPE, MSE and RMSE in regression analysis evaluation. PeerJ Computer Science. https:\/\/doi.org\/10.7717\/PEERJ-CS.623","journal-title":"PeerJ Computer Science"},{"key":"751_CR9","unstructured":"Dem\u0161ar J, Erjavec A, Ho\u010devar T et al (2013) Orange: data mining toolbox in python Toma\u017e. Curk Matija Polajnar La\u0148 Zagar"},{"key":"751_CR10","doi-asserted-by":"publisher","DOI":"10.1007\/s00894-014-2278-5","author":"I Dimitrov","year":"2014","unstructured":"Dimitrov I, Bangov I, Flower DR, Doytchinova I (2014) AllerTOP v.2 - a server for in silico prediction of allergens. J Mol Model. https:\/\/doi.org\/10.1007\/s00894-014-2278-5","journal-title":"J Mol Model"},{"key":"751_CR11","doi-asserted-by":"publisher","DOI":"10.1080\/07391102.2023.2256866","author":"N Dixit","year":"2024","unstructured":"Dixit N, Motwani H, Patel SK et al (2024) Decoding the mechanism of andrographolide to combat hepatocellular carcinoma: a network pharmacology integrated molecular docking and dynamics approach. J Biomol Struct Dyn. https:\/\/doi.org\/10.1080\/07391102.2023.2256866","journal-title":"J Biomol Struct Dyn"},{"key":"751_CR12","doi-asserted-by":"publisher","DOI":"10.1016\/j.foodchem.2023.137162","author":"Z Du","year":"2024","unstructured":"Du Z, Ding X, Hsu W et al (2024) pLM4ACE: a protein language model based predictor for antihypertensive peptide screening. Food Chem. https:\/\/doi.org\/10.1016\/j.foodchem.2023.137162","journal-title":"Food Chem"},{"key":"751_CR13","doi-asserted-by":"publisher","DOI":"10.1186\/s12985-025-02728-4","author":"A Ganguly","year":"2025","unstructured":"Ganguly A, Mahapatra S, Ray S et al (2025) The rising threat of Nipah virus: a highly contagious and deadly zoonotic pathogen. Virol J. https:\/\/doi.org\/10.1186\/s12985-025-02728-4","journal-title":"Virol J"},{"key":"751_CR14","doi-asserted-by":"publisher","DOI":"10.1517\/17460441.2015.1032936","author":"S Genheden","year":"2015","unstructured":"Genheden S, Ryde U (2015) The MM\/PBSA and MM\/GBSA methods to estimate ligand-binding affinities. Expert Opin Drug Discov. https:\/\/doi.org\/10.1517\/17460441.2015.1032936","journal-title":"Expert Opin Drug Discov"},{"key":"751_CR15","doi-asserted-by":"crossref","unstructured":"Gowers R, Linke M, Barnoud J et al (2016) MDAnalysis: A Python Package for the Rapid Analysis of Molecular Dynamics Simulations. In: Proceedings of the 15th Python in Science Conference","DOI":"10.25080\/Majora-629e541a-00e"},{"key":"751_CR16","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pone.0073957","author":"S Gupta","year":"2013","unstructured":"Gupta S, Kapoor P, Chaudhary K et al (2013) In silico approach for predicting toxicity of peptides and proteins. PLoS One. https:\/\/doi.org\/10.1371\/journal.pone.0073957","journal-title":"PLoS One"},{"key":"751_CR17","doi-asserted-by":"publisher","DOI":"10.1038\/s41586-020-2649-2","author":"CR Harris","year":"2020","unstructured":"Harris CR, Millman KJ, van der Walt SJ et al (2020) Array programming with NumPy. Nature. https:\/\/doi.org\/10.1038\/s41586-020-2649-2","journal-title":"Nature"},{"key":"751_CR18","doi-asserted-by":"publisher","first-page":"3219","DOI":"10.1038\/s41596-024-01011-0","volume":"19","author":"RV Honorato","year":"2024","unstructured":"Honorato RV, Trellet ME, Jim\u00e9nez-Garc\u00eda B et al (2024) The HADDOCK2.4 web server for integrative modeling of biomolecular complexes. Nat Protoc 19:3219\u20133241. https:\/\/doi.org\/10.1038\/s41596-024-01011-0","journal-title":"Nat Protoc"},{"key":"751_CR19","doi-asserted-by":"publisher","DOI":"10.1103\/physreva.31.1695","author":"WG Hoover","year":"1985","unstructured":"Hoover WG (1985) Canonical dynamics: equilibrium phase-space distributions. Phys Rev A. https:\/\/doi.org\/10.1103\/physreva.31.1695","journal-title":"Phys Rev A"},{"key":"751_CR20","doi-asserted-by":"publisher","first-page":"688","DOI":"10.1016\/j.cell.2024.12.021","volume":"188","author":"S Hu","year":"2025","unstructured":"Hu S, Kim H, Yang P et al (2025) Structural and functional analysis of the Nipah virus polymerase complex. Cell 188:688-703.e18. https:\/\/doi.org\/10.1016\/j.cell.2024.12.021","journal-title":"Cell"},{"key":"751_CR21","doi-asserted-by":"publisher","first-page":"90","DOI":"10.1109\/MCSE.2007.55","volume":"9","author":"JD Hunter","year":"2007","unstructured":"Hunter JD (2007) Matplotlib: a 2D graphics environment. Comput Sci Eng 9:90\u201395. https:\/\/doi.org\/10.1109\/MCSE.2007.55","journal-title":"Comput Sci Eng"},{"key":"751_CR22","doi-asserted-by":"publisher","DOI":"10.1016\/j.celrep.2025.115411","author":"GP Johnston","year":"2025","unstructured":"Johnston GP, Aydemir F, Byun H et al (2025) Multi-platform omics analysis of Nipah virus infection reveals viral glycoprotein modulation of mitochondria. Cell Rep. https:\/\/doi.org\/10.1016\/j.celrep.2025.115411","journal-title":"Cell Rep"},{"key":"751_CR23","doi-asserted-by":"crossref","unstructured":"Joshi J, Shah Y, Pandey K et al (2023) Possible high risk of transmission of the Nipah virus in South and South East asia: a review. Trop Med Health 51","DOI":"10.1186\/s41182-023-00535-7"},{"key":"751_CR24","doi-asserted-by":"publisher","DOI":"10.3390\/cells11020302","author":"M Kalamvoki","year":"2022","unstructured":"Kalamvoki M, Norris V (2022) A defective viral particle approach to COVID-19. Cells. https:\/\/doi.org\/10.3390\/cells11020302","journal-title":"Cells"},{"key":"751_CR25","doi-asserted-by":"publisher","DOI":"10.1016\/j.ijregi.2024.100434","author":"S Khan","year":"2024","unstructured":"Khan S, Akbar SMF, Mahtab MA et al (2024) Twenty-five years of Nipah outbreaks in Southeast Asia: a persistent threat to global health. IJID Reg. https:\/\/doi.org\/10.1016\/j.ijregi.2024.100434","journal-title":"IJID Reg"},{"key":"751_CR26","doi-asserted-by":"publisher","first-page":"183","DOI":"10.1080\/14760584.2025.2476523","volume":"24","author":"S Kim","year":"2025","unstructured":"Kim S, Kang H, Skrip L et al (2025) Progress and challenges in Nipah vaccine development and licensure for epidemic preparedness and response. Expert Rev Vaccines 24:183\u2013193. https:\/\/doi.org\/10.1080\/14760584.2025.2476523","journal-title":"Expert Rev Vaccines"},{"key":"751_CR27","doi-asserted-by":"crossref","unstructured":"Klingelh\u00f6fer D, Braun M, Naser CA et al (2025) Emerging Nipah virus with pandemic potential and high mortality rates: is the scientific community learning from former pandemics? Rev Med Virol 35","DOI":"10.1002\/rmv.70028"},{"key":"751_CR28","doi-asserted-by":"publisher","first-page":"129","DOI":"10.1002\/pro.3289","volume":"27","author":"RA Laskowski","year":"2018","unstructured":"Laskowski RA, Jab\u0142o\u0144ska J, Pravda L et al (2018) PDBsum: structural summaries of PDB entries. Protein Sci 27:129\u2013134. https:\/\/doi.org\/10.1002\/pro.3289","journal-title":"Protein Sci"},{"key":"751_CR29","doi-asserted-by":"publisher","DOI":"10.3390\/microorganisms10061162","author":"YJM Liew","year":"2022","unstructured":"Liew YJM, Ibrahim PAS, Ong HM et al (2022) The immunobiology of Nipah virus. Microorganisms. https:\/\/doi.org\/10.3390\/microorganisms10061162","journal-title":"Microorganisms"},{"key":"751_CR30","doi-asserted-by":"publisher","DOI":"10.1126\/science.ade2574","author":"Z Lin","year":"2023","unstructured":"Lin Z, Akin H, Rao R et al (2023) Evolutionary-scale prediction of atomic-level protein structure with a language model. Science. https:\/\/doi.org\/10.1126\/science.ade2574","journal-title":"Science"},{"key":"751_CR31","doi-asserted-by":"publisher","DOI":"10.1016\/j.comptc.2013.04.009","author":"L Lu","year":"2013","unstructured":"Lu L, Hu H, Hou H, Wang B (2013) An improved B3LYP method in the calculation of organic thermochemistry and reactivity. Comput Theor Chem. https:\/\/doi.org\/10.1016\/j.comptc.2013.04.009","journal-title":"Comput Theor Chem"},{"key":"751_CR32","doi-asserted-by":"publisher","first-page":"679","DOI":"10.1038\/s41592-022-01488-1","volume":"19","author":"M Mirdita","year":"2022","unstructured":"Mirdita M, Sch\u00fctze K, Moriwaki Y et al (2022) ColabFold: making protein folding accessible to all. Nat Methods 19:679\u2013682. https:\/\/doi.org\/10.1038\/s41592-022-01488-1","journal-title":"Nat Methods"},{"key":"751_CR33","doi-asserted-by":"publisher","DOI":"10.1016\/j.clinpr.2024.100390","author":"P Mohapatra","year":"2024","unstructured":"Mohapatra P, Nazli Khatib M, Shabil M et al (2024) Addressing the Nipah virus threat: a call for global vigilance and coordinated action. Clin Infect Pract. https:\/\/doi.org\/10.1016\/j.clinpr.2024.100390","journal-title":"Clin Infect Pract"},{"key":"751_CR34","doi-asserted-by":"publisher","DOI":"10.1017\/qrd.2022.14","author":"A Mondal","year":"2022","unstructured":"Mondal A, Chang L, Perez A (2022) Modelling peptide\u2013protein complexes: docking, simulations and machine learning. QRB Discov. https:\/\/doi.org\/10.1017\/qrd.2022.14","journal-title":"QRB Discov"},{"key":"751_CR35","doi-asserted-by":"publisher","first-page":"73","DOI":"10.1002\/wcms.81","volume":"2","author":"F Neese","year":"2012","unstructured":"Neese F (2012) The ORCA program system. Wiley Interdiscip Rev Comput Mol Sci 2:73\u201378. https:\/\/doi.org\/10.1002\/wcms.81","journal-title":"Wiley Interdiscip Rev Comput Mol Sci"},{"key":"751_CR36","doi-asserted-by":"publisher","DOI":"10.3201\/eid1612.091790","author":"SA Rahman","year":"2010","unstructured":"Rahman SA, Hassan SS, Olival KJ et al (2010) Characterization of Nipah virus from naturally infected Pteropus vampyrus bats, Malaysia. Emerg Infect Dis. https:\/\/doi.org\/10.3201\/eid1612.091790","journal-title":"Emerg Infect Dis"},{"key":"751_CR37","volume-title":"Desmond molecular dynamics system","author":"S Release","year":"2019","unstructured":"Release S, Research DES (2019) Desmond molecular dynamics system. DE Shaw Research, New York, NY"},{"key":"751_CR38","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pntd.0007419","author":"N Sen","year":"2019","unstructured":"Sen N, Kanitkar TR, Roy AA et al (2019) Predicting and designing therapeutics against the Nipah virus. PLoS Negl Trop Dis. https:\/\/doi.org\/10.1371\/journal.pntd.0007419","journal-title":"PLoS Negl Trop Dis"},{"key":"751_CR39","doi-asserted-by":"publisher","DOI":"10.1016\/j.bioactmat.2016.09.004","author":"S Shi","year":"2016","unstructured":"Shi S, Nguyen PK, Cabral HJ et al (2016) Development of peptide inhibitors of HIV transmission. Bioact Mater. https:\/\/doi.org\/10.1016\/j.bioactmat.2016.09.004","journal-title":"Bioact Mater"},{"key":"751_CR40","doi-asserted-by":"publisher","first-page":"1509","DOI":"10.1021\/ct900587b","volume":"6","author":"D Shivakumar","year":"2010","unstructured":"Shivakumar D, Williams J, Wu Y et al (2010) Prediction of absolute solvation free energies using molecular dynamics free energy perturbation and the opls force field. J Chem Theory Comput 6:1509\u20131519. https:\/\/doi.org\/10.1021\/ct900587b","journal-title":"J Chem Theory Comput"},{"key":"751_CR41","doi-asserted-by":"crossref","unstructured":"Skowron K, Bauza-Kaszewska J, Grudlewska-Buda K et al (2022) Nipah Virus\u2013Another threat from the world of zoonotic viruses. Front Microbiol 12","DOI":"10.3389\/fmicb.2021.811157"},{"key":"751_CR42","doi-asserted-by":"publisher","unstructured":"Spiliotopoulos D, Kastritis PL, Melquiond ASJ et al (2016) dMM-PBSA: A new HADDOCK scoring function for protein-peptide Docking. Front Mol Biosci 3. https:\/\/doi.org\/10.3389\/fmolb.2016.00046","DOI":"10.3389\/fmolb.2016.00046"},{"key":"751_CR43","doi-asserted-by":"publisher","DOI":"10.1093\/ve\/veae048","author":"FH Tan","year":"2024","unstructured":"Tan FH, Sukri A, Idris N et al (2024) A systematic review on Nipah virus: global molecular epidemiology and medical countermeasures development. Virus Evol. https:\/\/doi.org\/10.1093\/ve\/veae048","journal-title":"Virus Evol"},{"key":"751_CR44","doi-asserted-by":"publisher","unstructured":"Tyagi S, Upadhyay S, Bharara T, Sahai S (2025) Nipah virus: preventing the next outbreak. World J Clin Cases 13. https:\/\/doi.org\/10.12998\/wjcc.v13.i11.99748","DOI":"10.12998\/wjcc.v13.i11.99748"},{"key":"751_CR45","doi-asserted-by":"publisher","DOI":"10.1097\/ms9.0000000000001627","author":"A Verma","year":"2024","unstructured":"Verma A, Jain H, Sulaiman SA et al (2024) An impending public health threat: analysis of the recent Nipah virus outbreak and future recommendations \u2013 an editorial. Ann Med Surg. https:\/\/doi.org\/10.1097\/ms9.0000000000001627","journal-title":"Ann Med Surg"},{"key":"751_CR46","unstructured":"World Health Organization (WHO) (2023) WHO South-East Asia Regional Strategy for the prevention and control of Nipah virus infection 2023\u20132030. In: https:\/\/www.who.int\/publications\/i\/item\/9789290210849"},{"key":"751_CR47","doi-asserted-by":"publisher","DOI":"10.1016\/j.bbrc.2004.01.115","author":"Y Xu","year":"2004","unstructured":"Xu Y, Gao S, Cole DK et al (2004) Basis for fusion inhibition by peptides: analysis of the heptad repeat regions of the fusion proteins from Nipah and Hendra viruses, newly emergent zoonotic paramyxoviruses. Biochem Biophys Res Commun. https:\/\/doi.org\/10.1016\/j.bbrc.2004.01.115","journal-title":"Biochem Biophys Res Commun"},{"key":"751_CR48","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btw514","author":"LC Xue","year":"2016","unstructured":"Xue LC, Rodrigues JP, Kastritis PL et al (2016) PRODIGY: a web server for predicting the binding affinity of protein-protein complexes. Bioinformatics. https:\/\/doi.org\/10.1093\/bioinformatics\/btw514","journal-title":"Bioinformatics"},{"key":"751_CR49","doi-asserted-by":"publisher","DOI":"10.1038\/s41392-022-00884-5","author":"W Yan","year":"2022","unstructured":"Yan W, Zheng Y, Zeng X et al (2022) Structural biology of SARS-CoV-2: open the door for novel therapies. Signal Transduct Target Ther. https:\/\/doi.org\/10.1038\/s41392-022-00884-5","journal-title":"Signal Transduct Target Ther"}],"container-title":["Network Modeling Analysis in Health Informatics and Bioinformatics"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s13721-026-00751-1.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s13721-026-00751-1","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s13721-026-00751-1.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,2,17]],"date-time":"2026-02-17T10:37:50Z","timestamp":1771324670000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1007\/s13721-026-00751-1"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,2,17]]},"references-count":48,"journal-issue":{"issue":"1","published-online":{"date-parts":[[2026,12]]}},"alternative-id":["751"],"URL":"https:\/\/doi.org\/10.1007\/s13721-026-00751-1","relation":{},"ISSN":["2192-6670"],"issn-type":[{"value":"2192-6670","type":"electronic"}],"subject":[],"published":{"date-parts":[[2026,2,17]]},"assertion":[{"value":"17 November 2025","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"3 January 2026","order":2,"name":"revised","label":"Revised","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"9 January 2026","order":3,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"17 February 2026","order":4,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"order":1,"name":"Ethics","group":{"name":"EthicsHeading","label":"Declarations"}},{"value":"Not applicable.","order":2,"name":"Ethics","group":{"name":"EthicsHeading","label":"Consent for publication"}},{"value":"The authors declare that they have no competing interests.","order":3,"name":"Ethics","group":{"name":"EthicsHeading","label":"Competing interests"}},{"value":"The manuscript does not contain experiments using animals and humans.","order":4,"name":"Ethics","group":{"name":"EthicsHeading","label":"Ethical approval and consent to participate"}}],"article-number":"67"}}