{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,2]],"date-time":"2026-09-02T03:48:34Z","timestamp":1788320914688,"version":"build-2803163510"},"reference-count":52,"publisher":"Scientific Scholar","content-domain":{"domain":["ijmr.org.in"],"crossmark-restriction":true},"short-container-title":["Indian J Med Res"],"abstract":"<jats:sec>\n                    <jats:title>Background &amp; objectives<\/jats:title>\n                    <jats:p>\n                      The emergence of drug resistance in leishmaniasis has remained a concern. Even new drugs have been found to be less effective within a few years of their use. Coupled with their related side effects and cost-effectiveness, this has prompted the search for alternative therapeutic options. In this study, the Computer Aided Drug Design (CADD) approach was used to repurpose already existing drugs against\n                      <jats:italic>Leishmania major<\/jats:italic>\n                      . The enzyme lanosterol 14-alpha demethylase (CYP51), in\n                      <jats:italic>L. major<\/jats:italic>\n                      , was chosen as the drug target since it is a key enzyme involved in synthesizing ergosterol, a crucial component of the cell membrane.\n                    <\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Methods<\/jats:title>\n                    <jats:p>\n                      A library of 1615 FDA-approved drugs was virtually screened and docked with modeled CYP51 at its predicted binding site. The drugs with high scores and high affinity were subjected to Molecular Dynamics (MD) simulations for 100 ns. Finally, the compounds were tested\n                      <jats:italic>in vitro<\/jats:italic>\n                      using an MTT [3-(4,5-Dimethylthiazol-2-yl)-2,5-Diphenyltetrazolium Bromide] assay against the promastigotes of\n                      <jats:italic>L. major<\/jats:italic>\n                      .\n                    <\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Results<\/jats:title>\n                    <jats:p>\n                      Computational screening of FDA-approved drugs identified posaconazole and isavuconazole as promising candidates, as both drugs target the CYP51 enzyme in fungi. Molecular dynamics (MD) simulations demonstrated that both drugs form stable complexes with the target enzyme.\n                      <jats:italic>In vitro<\/jats:italic>\n                      studies of posaconazole and isavuconazole against promastigotes of\n                      <jats:italic>L. major<\/jats:italic>\n                      demonstrated significant efficacy, with IC\n                      <jats:sub>50<\/jats:sub>\n                      values of 2.062\u00b10.89 \u00b5g\/ml and 1.202\u00b10.47 \u00b5g\/ml, respectively.\n                    <\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Interpretation &amp; conclusions<\/jats:title>\n                    <jats:p>\n                      The study showed that the existing FDA-approved drugs posaconazole and isavuconazole can successfully be repurposed for treating\n                      <jats:italic>L. major<\/jats:italic>\n                      by targeting the CYP51 enzyme, demonstrating significant efficacy against promastigotes.\n                    <\/jats:p>\n                  <\/jats:sec>","DOI":"10.25259\/ijmr_569_2024","type":"journal-article","created":{"date-parts":[[2024,12,26]],"date-time":"2024-12-26T04:16:25Z","timestamp":1735186585000},"page":"466-478","update-policy":"https:\/\/doi.org\/10.25259\/crossmark_policy","source":"Crossref","is-referenced-by-count":10,"title":["Possibility of re-purposing antifungal drugs posaconazole &amp; isavuconazole against promastigote form of Leishmania major"],"prefix":"10.25259","volume":"160","author":[{"given":"Chandra Kanta","family":"Bhusal","sequence":"first","affiliation":[{"name":"Department of Microbiology, Aarupadai Veedu Medical College & Hospital, Puducherry, India"},{"name":"Department of Medical Parasitology, Post Graduate Institute of Medical Education and Research, Chandigarh, Punjab, 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