{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,30]],"date-time":"2026-07-30T11:53:22Z","timestamp":1785412402944,"version":"3.56.0"},"reference-count":40,"publisher":"MDPI AG","issue":"5","license":[{"start":{"date-parts":[[2026,5,6]],"date-time":"2026-05-06T00:00:00Z","timestamp":1778025600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"International Centre for Genetic Engineering and Biotechnology","award":["CRP_DJI24-03"],"award-info":[{"award-number":["CRP_DJI24-03"]}]},{"award":["CRP_DJI24-03"],"award-info":[{"award-number":["CRP_DJI24-03"]}],"id":[{"id":"https:\/\/ror.org\/03j4rrt43","id-type":"ROR","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Pharmaceuticals"],"abstract":"<jats:p>Objectives: Visceral leishmaniasis (VL), caused by Leishmania donovani and Leishmania infantum, is a life-threatening neglected tropical disease, particularly in endemic regions such as Djibouti. Current therapies are constrained by toxicity, high cost, and limited availability, highlighting the urgent need for safe, effective, and affordable alternatives. This study aimed to identify novel antileishmanial candidates from Djiboutian medicinal plants using an integrated in silico approach. Methods: A total of 136 phytoconstituents isolated from local medicinal plants were screened via molecular docking against validated protein targets (6UAK and 2JK6). Promising candidates were further analyzed for interaction patterns, drug-likeness according to Lipinski\u2019s Rule of Five, and ADMET properties. Molecular dynamics (MD) simulations over 100 ns were performed to assess the structural stability of selected protein\u2013ligand complexes. Results: Compound C41 emerged as a leading candidate, showing binding affinities of \u22128.3 kcal\/mol and \u22127.5 kcal\/mol toward 6UAK and 2JK6, respectively, comparable to reference drugs. Interaction analysis revealed stable hydrogen bonds and hydrophobic contacts within the catalytic sites. Drug-likeness assessment confirmed compliance with Lipinski\u2019s Rule, while ADMET predictions indicated high intestinal absorption and favorable safety profiles for several candidates. MD simulations corroborated the structural stability of the 2JK6-C41 complex throughout the 100 ns trajectory. Conclusions: These findings underscore Djiboutian medicinal plants as a valuable source of potential antileishmanial leads. Among them, Compound C41 represents a promising candidate for future experimental validation, supporting the development of innovative, safe, and cost-effective therapies against visceral leishmaniasis.<\/jats:p>","DOI":"10.3390\/ph19050730","type":"journal-article","created":{"date-parts":[[2026,5,7]],"date-time":"2026-05-07T12:15:07Z","timestamp":1778156107000},"page":"730","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Visceral Leishmaniasis: Integrated In Silico Screening of Djiboutian Medicinal Plant Phytoconstituents Targeting Leishmania donovani and Leishmania infantum"],"prefix":"10.3390","volume":"19","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-7213-4700","authenticated-orcid":false,"given":"Fatouma","family":"Mohamed Abdoul-Latif","sequence":"first","affiliation":[{"name":"Medicinal Research Institute, Center for Research and Study of Djibouti, Djibouti City BP 486, Djibouti"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Amal","family":"Bouribab","sequence":"additional","affiliation":[{"name":"Laboratory of Analytical and Molecular Chemistry, Faculty of Sciences Ben M\u2019Sick, Hassan II University of Casablanca, Casablanca 20670, Morocco"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Houda","family":"Mohamed","sequence":"additional","affiliation":[{"name":"Medicinal Research Institute, Center for Research and Study of Djibouti, Djibouti City BP 486, Djibouti"},{"name":"CHU Peltier Hospital of Djibouti, Djibouti City P.O. Box 2123, Djibouti"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Lamiae","family":"El Bouamri","sequence":"additional","affiliation":[{"name":"Laboratory of Analytical and Molecular Chemistry, Faculty of Sciences Ben M\u2019Sick, Hassan II University of Casablanca, Casablanca 20670, Morocco"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Bouchra","family":"Rossafi","sequence":"additional","affiliation":[{"name":"Laboratory of Analytical and Molecular Chemistry, Faculty of Sciences Ben M\u2019Sick, Hassan II University of Casablanca, Casablanca 20670, Morocco"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Fatimazahra","family":"Guerguer","sequence":"additional","affiliation":[{"name":"Laboratory of Analytical and Molecular Chemistry, Faculty of Sciences Ben M\u2019Sick, Hassan II University of Casablanca, Casablanca 20670, Morocco"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8406-8533","authenticated-orcid":false,"given":"Imane","family":"Yamari","sequence":"additional","affiliation":[{"name":"Laboratory of Analytical and Molecular Chemistry, Faculty of Sciences Ben M\u2019Sick, Hassan II University of Casablanca, Casablanca 20670, Morocco"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yahya Ali","family":"Ismael","sequence":"additional","affiliation":[{"name":"Medicinal Research Institute, Center for Research and Study of Djibouti, Djibouti City BP 486, Djibouti"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7988-2883","authenticated-orcid":false,"given":"Pannaga Pavan","family":"Jutur","sequence":"additional","affiliation":[{"name":"International Centre for Genetic Engineering and Bio-Technology, Aruna Asaf Ali Marg, New Delhi 110067, India"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2344-5101","authenticated-orcid":false,"given":"Samir","family":"Chtita","sequence":"additional","affiliation":[{"name":"Laboratory of Analytical and Molecular Chemistry, Faculty of Sciences Ben M\u2019Sick, Hassan II University of Casablanca, Casablanca 20670, Morocco"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2026,5,6]]},"reference":[{"key":"ref_1","first-page":"28","article-title":"Visceral Leishmaniasis (VL) Clinical Presentation, Laboratory Findings, Treatment Options and","volume":"19","author":"Khodabandeh","year":"2024","journal-title":"Iran. 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