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Among the molecular factors that contribute to the virulence and pathogenesis of Leishmania are metalloproteases, e.g., glycoprotein 63 (gp63), also known as leishmanolysin or major surface protease (MSP). This protease is a zinc-dependent metalloprotease that is found on the surface of the parasite, abundant in Leishmania promastigote and amastigote. This study describes the prediction of three-dimensional (3D) structures of leishmanolysin (UniProt ID A0A088RJX7) of Leishmania panamensis employing a homology modeling approach. The 3D structure prediction was performed using the SWISS-MODEL web server. The tools PROCHECK, Molprobyty, and Verify3D were used to check the quality of the model, indicating that they are reliable. Best docking configurations were identified applying AutoDock Vina in PyRx 0.8 to obtain a potential antileishmanial activity. Biflavonoids such as lanaroflavone, podocarpusflavone A, amentoflavone, and podocarpusflavone B showed good scores among these molecules. Lanaroflavone appears to be the most suitable compound from binding affinity calculations.<\/jats:p>","DOI":"10.1021\/acsomega.0c01584","type":"journal-article","created":{"date-parts":[[2020,6,10]],"date-time":"2020-06-10T14:30:58Z","timestamp":1591799458000},"page":"14741-14749","source":"Crossref","is-referenced-by-count":55,"title":["Homology Modeling of Leishmanolysin (gp63) from\n                    <i>Leishmania panamensis<\/i>\n                    and Molecular Docking of Flavonoids"],"prefix":"10.1021","volume":"5","author":[{"given":"Jairo","family":"Mercado-Camargo","sequence":"first","affiliation":[{"name":"Universidad de Cartagna , , ,","place":["Cartagena, Colombia"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Leonor","family":"Cervantes-Ceballos","sequence":"additional","affiliation":[{"name":"Universidad de Cartagna , , ,","place":["Cartagena, Colombia"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7462-1948","authenticated-orcid":true,"given":"Ricardo","family":"Vivas-Reyes","sequence":"additional","affiliation":[{"name":"Universidad de Cartagena , , ,","place":["Cartagena, Colombia"]},{"name":"Fundacion Universitaria Comfenalco, Programa de Ingenier\u0131\u0301a Industrial , , ,","place":["Cartagena, Colombia"]},{"name":"Corporacio\u0301n Universitaria Rafael Nu\u0301n\u0303ez, Programa de Medicina , , ,","place":["Cartagena, Colombia"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5916-2029","authenticated-orcid":true,"given":"Alessandro","family":"Pedretti","sequence":"additional","affiliation":[{"name":"Universita\u0300 degli Studi di Milano , , via L. 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