{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,30]],"date-time":"2026-04-30T16:31:24Z","timestamp":1777566684291,"version":"3.51.4"},"reference-count":68,"publisher":"MDPI AG","issue":"10","license":[{"start":{"date-parts":[[2020,5,12]],"date-time":"2020-05-12T00:00:00Z","timestamp":1589241600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100002322","name":"Coordena\u00e7\u00e3o de Aperfei\u00e7oamento de Pessoal de N\u00edvel Superior","doi-asserted-by":"publisher","award":["001"],"award-info":[{"award-number":["001"]}],"id":[{"id":"10.13039\/501100002322","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003593","name":"Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico","doi-asserted-by":"publisher","award":["431254\/2018-4"],"award-info":[{"award-number":["431254\/2018-4"]}],"id":[{"id":"10.13039\/501100003593","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003593","name":"Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico","doi-asserted-by":"publisher","award":["309648\/2019-0"],"award-info":[{"award-number":["309648\/2019-0"]}],"id":[{"id":"10.13039\/501100003593","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003593","name":"Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico","doi-asserted-by":"publisher","award":["308590\/2017-1"],"award-info":[{"award-number":["308590\/2017-1"]}],"id":[{"id":"10.13039\/501100003593","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Leishmaniasis is endemic in at least 98 countries. Due to the high toxicity and resistance associated with the drugs, we chose lignans as an alternative, due to their favorable properties of absorption, distribution, metabolism, excretion, and toxicity (ADMET). To investigate their leishmanicidal potential, the biological activities of a set of 160 lignans were predicted using predictive models that were built using data for Leishmania major and L. (Viannia) braziliensis. A combined analysis, based on ligand and structure, and several other computational approaches were used. The results showed that the combined analysis was able to select 11 lignans with potential activity against L. major and 21 lignans against L. braziliensis, with multitargeting effects and low or no toxicity. Of these compounds, four were isolated from the species Justicia aequilabris (Nees) Lindau. All of the identified compounds were able to inhibit the growth of L. braziliensis promastigotes, with the most active compound, (159) epipinoresinol-4-O-\u03b2-d-glucopyranoside, presenting an IC50 value of 5.39 \u00b5M and IC50 value of 36.51 \u00b5M for L. major. Our findings indicated the potential of computer-aided drug design and development and demonstrated that lignans represent promising prototype compounds for the development of multitarget drugs against leishmaniasis.<\/jats:p>","DOI":"10.3390\/molecules25102281","type":"journal-article","created":{"date-parts":[[2020,5,12]],"date-time":"2020-05-12T10:53:55Z","timestamp":1589280835000},"page":"2281","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":22,"title":["Virtual Screening and the In Vitro Assessment of the Antileishmanial Activity of Lignans"],"prefix":"10.3390","volume":"25","author":[{"given":"Mayara","family":"dos Santos Maia","sequence":"first","affiliation":[{"name":"Laboratory of Cheminformatics, Program of Natural and Synthetic Bioactive Products (PgPNSB), Health Sciences Center, Federal University of Para\u00edba, Jo\u00e3o Pessoa-PB 58051-900, Brazil"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Joanda Paolla","family":"Raimundo e Silva","sequence":"additional","affiliation":[{"name":"Multi-User Characterization and Analysis Laboratory, Program of Natural and Synthetic Bioactive Products (PgPNSB), Health Sciences Center, Federal University of Para\u00edba, Jo\u00e3o Pessoa-PB 58051-900, Brazil"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Tha\u00eds Amanda","family":"de Lima Nunes","sequence":"additional","affiliation":[{"name":"Infectious Diseases Laboratory, Federal University of Parna\u00edba Delta, S\u00e3o Benedito, Parna\u00edba-PI 64202-020, Brazil"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Julyanne Maria","family":"Saraiva de Sousa","sequence":"additional","affiliation":[{"name":"Infectious Diseases Laboratory, Federal University of Parna\u00edba Delta, S\u00e3o Benedito, Parna\u00edba-PI 64202-020, Brazil"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Gabriela Cristina","family":"Soares Rodrigues","sequence":"additional","affiliation":[{"name":"Laboratory of Cheminformatics, Program of Natural and Synthetic Bioactive Products (PgPNSB), Health Sciences Center, Federal University of Para\u00edba, Jo\u00e3o Pessoa-PB 58051-900, Brazil"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Alex France","family":"Messias Monteiro","sequence":"additional","affiliation":[{"name":"Laboratory of Cheminformatics, Program of Natural and Synthetic Bioactive Products (PgPNSB), Health Sciences Center, Federal University of Para\u00edba, Jo\u00e3o Pessoa-PB 58051-900, Brazil"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0293-2605","authenticated-orcid":false,"given":"Josean","family":"Fechine Tavares","sequence":"additional","affiliation":[{"name":"Multi-User Characterization and Analysis Laboratory, Program of Natural and Synthetic Bioactive Products (PgPNSB), Health Sciences Center, Federal University of Para\u00edba, Jo\u00e3o Pessoa-PB 58051-900, Brazil"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3904-3529","authenticated-orcid":false,"given":"Klinger Antonio","family":"da Franca Rodrigues","sequence":"additional","affiliation":[{"name":"Infectious Diseases Laboratory, Federal University of Parna\u00edba Delta, S\u00e3o Benedito, Parna\u00edba-PI 64202-020, Brazil"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3588-833X","authenticated-orcid":false,"given":"Francisco Jaime","family":"B. Mendon\u00e7a-Junior","sequence":"additional","affiliation":[{"name":"Laboratory of Synthesis and Drug Delivery, State University of Para\u00edba, Jo\u00e3o Pessoa-PB 58071-160, Brazil"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1866-4107","authenticated-orcid":false,"given":"Luciana","family":"Scotti","sequence":"additional","affiliation":[{"name":"Laboratory of Cheminformatics, Program of Natural and Synthetic Bioactive Products (PgPNSB), Health Sciences Center, Federal University of Para\u00edba, Jo\u00e3o Pessoa-PB 58051-900, Brazil"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4863-8057","authenticated-orcid":false,"given":"Marcus Tullius","family":"Scotti","sequence":"additional","affiliation":[{"name":"Laboratory of Cheminformatics, Program of Natural and Synthetic Bioactive Products (PgPNSB), Health Sciences Center, Federal University of Para\u00edba, Jo\u00e3o Pessoa-PB 58051-900, Brazil"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2020,5,12]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1371\/journal.pntd.0006697","article-title":"Burden of leishmaniasis in Brazil and federated units, 1990-2016: Findings from Global Burden of Disease Study 2016","volume":"12","author":"Bezerra","year":"2018","journal-title":"PLoS Negl. 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