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The development of safer and more efficacious drugs is urgently needed. Drug repurposing is one of the best processes to repurpose existing drugs. Ornithine decarboxylase (ODC) is an important target against<jats:italic>L. donovani<\/jats:italic>in the polyamine biosynthesis pathway. In this study, we have modeled the 3D structure of ODC and performed high\u2010throughput virtual screening of 8630 ZINC database ligands against<jats:italic>Leishmania donovani<\/jats:italic>ornithine decarboxylase (<jats:italic>Ld<\/jats:italic>ODC), selecting 45 ligands based on their high binding score. It is further validated through molecular docking simulation and the selection of the top two lead molecules (ceftaroline fosamil and rimegepant) for Molecular Dynamics (MD) simulation, Density functional theory (DFT), and molecular mechanics generalized born surface area (MMGBSA) analysis. The results showed that the binding affinities of ceftaroline fosamil, and rimegepant are, respectively, \u221210.719 and 10.159\u2009kcal\/mol. The docking complexes of the two lead compounds, ceftaroline fosamil, and rimegepant, with the target ODC, were found stable during molecular dynamics simulations. Furthermore, the analysis of MMGBSA revealed that these compounds had a high binding free energy. The DFT analysis showed that the top lead molecules were more reactive than the standard drug (pentamidine).<jats:italic>In\u2010silico<\/jats:italic>findings demonstrated that ceftaroline fosamil, and rimegepant might be recognized as potent antagonists against ODC for the treatment of VL.<\/jats:p>","DOI":"10.1002\/jmr.3021","type":"journal-article","created":{"date-parts":[[2023,4,24]],"date-time":"2023-04-24T11:33:55Z","timestamp":1682336035000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":19,"title":["Drug repositioning to discover novel ornithine decarboxylase inhibitors against visceral leishmaniasis"],"prefix":"10.1002","volume":"36","author":[{"given":"Sabahat Yasmeen","family":"Sheikh","sequence":"first","affiliation":[{"name":"Department of Chemistry Integral University Lucknow India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Waseem 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