{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,7,30]],"date-time":"2025-07-30T15:46:55Z","timestamp":1753890415842,"version":"3.41.2"},"reference-count":51,"publisher":"Frontiers Media SA","license":[{"start":{"date-parts":[[2023,8,7]],"date-time":"2023-08-07T00:00:00Z","timestamp":1691366400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/100017425","name":"Pr\u00f3-Reitoria de Pesquisa e P\u00f3s-Gradua\u00e7\u00e3o, Universidade Federal do Par\u00e1","doi-asserted-by":"publisher","id":[{"id":"10.13039\/100017425","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003593","name":"Conselho Nacional de Desenvolvimento Cient\u00edfico e Tecnol\u00f3gico","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100003593","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["frontiersin.org"],"crossmark-restriction":true},"short-container-title":["Front. Chem."],"abstract":"<jats:p>The <jats:italic>Phanera splendens<\/jats:italic> (Kunth) Vaz. is a medicinal plant that is used in traditional medicine for the treatment of various diseases, such as malaria. This plant presents highly efficient endophytic bacterial isolates with biocontrol properties. <jats:italic>Bacillus<\/jats:italic> sp. is responsible for the production of a variety of non-ribosomal synthesized cyclic lipopeptides which highlight the surfactins. Surfactins have a wide range of antimicrobial activity, including antiplasmodial activity. There is scientific evidence that surfactin structure 2d-01 can be a potent inhibitor against <jats:italic>a Plasmodium falciparum sirtuin (Sir2)<\/jats:italic> by acting on the Sir2A protein as the target. The <jats:italic>Pf<\/jats:italic> genome encodes two known sirtuins, <jats:italic>Pf<\/jats:italic>Sir2A and <jats:italic>Pf<\/jats:italic>Sir2B, where <jats:italic>Pf<\/jats:italic>Sir2A is a regulator of asexual growth and var gene expression. Herein, we have identified six surfactins produced by endophytic bacteria and performed <jats:italic>in silico<\/jats:italic> analysis to elucidate the binding mode of surfactins at the active site of the <jats:italic>Pf<\/jats:italic>Sir2A enzyme. Among the characterized surfactins, 1d-02 showed the highest affinity for the <jats:italic>Pf<\/jats:italic>Sir2A enzyme, with binding energy values equal to \u221245.08 \u00b1 6.0 and \u221211.95 \u00b1 0.8\u00a0kcal\/mol, using MM\/GBSA and SIE methods, respectively. We hope that the information about the surfactin structures obtained in this work, as well as the potential binding affinity with an important enzyme from <jats:italic>P. falciparum<\/jats:italic>, could contribute to the design of new compounds with antimalarial activity.<\/jats:p>","DOI":"10.3389\/fchem.2023.1240704","type":"journal-article","created":{"date-parts":[[2023,8,7]],"date-time":"2023-08-07T20:49:50Z","timestamp":1691441390000},"update-policy":"https:\/\/doi.org\/10.3389\/crossmark-policy","source":"Crossref","is-referenced-by-count":2,"title":["Molecular characterization and in silico evaluation of surfactins produced by endophytic bacteria from Phanera splendens"],"prefix":"10.3389","volume":"11","author":[{"given":"Eleane Monaliza de Cerqueira","family":"de Souza","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Maycon Vinicius Damasceno","family":"de Oliveira","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jos\u00e9 Edson de Sousa","family":"Siqueira","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Daniela Cristiane da Cruz","family":"Rocha","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Anderson do Nonato Rosario","family":"Marinho","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Andrey Moacir do Rosario","family":"Marinho","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Patr\u00edcia Santana Barbosa","family":"Marinho","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Anderson H.","family":"Lima","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1965","published-online":{"date-parts":[[2023,8,7]]},"reference":[{"key":"B1","doi-asserted-by":"publisher","first-page":"W537","DOI":"10.1093\/nar\/gks375","article-title":"H++ 3.0: Automating pK prediction and the preparation of biomolecular structures for atomistic molecular modeling and simulations","volume":"40","author":"Anandakrishnan","year":"2012","journal-title":"Nucleic Acids Res."},{"key":"B2","doi-asserted-by":"publisher","first-page":"7","DOI":"10.1186\/s13568-022-01348-3","article-title":"Purification and characterization of antibacterial surfactin isoforms produced by Bacillus velezensis SK","volume":"12","author":"Barale","year":"2022","journal-title":"Amb. 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