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Protein kinases play a key role in many cellular processes such as signal transduction and cell division, making them interesting targets in many diseases. Protein kinase 7 (PK7) is an orphan kinase from the\n                    <jats:italic>Plasmodium<\/jats:italic>\n                    genus, essential for the sporogonic cycle of these parasites. Here, we applied a robust and integrative artificial intelligence\u2010assisted virtual\u2010screening (VS) approach using shape\u2010based and machine learning models to identify new potential PK7 inhibitors with\n                    <jats:italic>in\u2005vitro<\/jats:italic>\n                    antiplasmodial activity. Eight virtual hits were experimentally evaluated, and compound LabMol\u2010167 inhibited ookinete conversion of\n                    <jats:italic>Plasmodium berghei<\/jats:italic>\n                    and blood stages of\n                    <jats:italic>Plasmodium falciparum<\/jats:italic>\n                    at nanomolar concentrations with low cytotoxicity in mammalian cells. As PK7 does not have an essential role in the\n                    <jats:italic>Plasmodium<\/jats:italic>\n                    blood stage and our virtual screening strategy aimed for both PK7 and blood\u2010stage inhibition, we conducted an\n                    <jats:italic>in silico<\/jats:italic>\n                    target fishing approach and propose that this compound might also inhibit\n                    <jats:italic>P. falciparum<\/jats:italic>\n                    PK5, acting as a possible dual\u2010target inhibitor. Finally, docking studies of LabMol\u2010167 with\n                    <jats:italic>P. falciparum<\/jats:italic>\n                    PK7 and PK5 proteins highlighted key interactions for further hit\u2010to lead optimization.\n                  <\/jats:p>","DOI":"10.1002\/cmdc.202000685","type":"journal-article","created":{"date-parts":[[2020,11,27]],"date-time":"2020-11-27T22:27:14Z","timestamp":1606516034000},"page":"1093-1103","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":10,"title":["Artificial Intelligence Applied to the Rapid Identification of New Antimalarial Candidates with Dual\u2010Stage Activity"],"prefix":"10.1002","volume":"16","author":[{"given":"Marilia N. N.","family":"Lima","sequence":"first","affiliation":[{"name":"LabMol \u2013 Laboratory for Molecular Modeling and Drug Design Faculty of Pharmacy Federal University of Goias  Rua 240, qd. 87 Goi\u00e2nia GO 74605-170 Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Joyce V. B.","family":"Borba","sequence":"additional","affiliation":[{"name":"LabMol \u2013 Laboratory for Molecular Modeling and Drug Design Faculty of Pharmacy Federal University of Goias  Rua 240, qd. 87 Goi\u00e2nia GO 74605-170 Brazil"},{"name":"Laboratory of Tropical Diseases \u2013 Prof.\u2005Dr. Luiz Jacintho\u2005da\u2005Silva Department of Genetics Evolution, Microbiology and Immunology Institute of Biology  13083-970 Campinas SP Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Gustavo C.","family":"Cassiano","sequence":"additional","affiliation":[{"name":"Laboratory of Tropical Diseases \u2013 Prof.\u2005Dr. Luiz Jacintho\u2005da\u2005Silva Department of Genetics Evolution, Microbiology and Immunology Institute of Biology  13083-970 Campinas SP Brazil"},{"name":"Global Health and Tropical Medicine (GHTM) Instituto de Higiene e Medicina Tropical Universidade Nova de Lisboa  Lisbon Portugal"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Melina","family":"Mottin","sequence":"additional","affiliation":[{"name":"LabMol \u2013 Laboratory for Molecular Modeling and Drug Design Faculty of Pharmacy Federal University of Goias  Rua 240, qd. 87 Goi\u00e2nia GO 74605-170 Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sabrina S.","family":"Mendon\u00e7a","sequence":"additional","affiliation":[{"name":"LabMol \u2013 Laboratory for Molecular Modeling and Drug Design Faculty of Pharmacy Federal University of Goias  Rua 240, qd. 87 Goi\u00e2nia GO 74605-170 Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Arthur C.","family":"Silva","sequence":"additional","affiliation":[{"name":"LabMol \u2013 Laboratory for Molecular Modeling and Drug Design Faculty of Pharmacy Federal University of Goias  Rua 240, qd. 87 Goi\u00e2nia GO 74605-170 Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Kaira C. P.","family":"Tomaz","sequence":"additional","affiliation":[{"name":"Laboratory of Tropical Diseases \u2013 Prof.\u2005Dr. Luiz Jacintho\u2005da\u2005Silva Department of Genetics Evolution, Microbiology and Immunology Institute of Biology  13083-970 Campinas SP Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Juliana","family":"Calit","sequence":"additional","affiliation":[{"name":"Department of Parasitology Institute of Biomedical Sciences University of S\u00e3o Paulo  05508-000 S\u00e3o Paulo SP Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Daniel Y.","family":"Bargieri","sequence":"additional","affiliation":[{"name":"Department of Parasitology Institute of Biomedical Sciences University of S\u00e3o Paulo  05508-000 S\u00e3o Paulo SP Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Fabio T. M.","family":"Costa","sequence":"additional","affiliation":[{"name":"Laboratory of Tropical Diseases \u2013 Prof.\u2005Dr. Luiz Jacintho\u2005da\u2005Silva Department of Genetics Evolution, Microbiology and Immunology Institute of Biology  13083-970 Campinas SP Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0101-1492","authenticated-orcid":false,"given":"Carolina H.","family":"Andrade","sequence":"additional","affiliation":[{"name":"LabMol \u2013 Laboratory for Molecular Modeling and Drug Design Faculty of Pharmacy Federal University of Goias  Rua 240, qd. 87 Goi\u00e2nia GO 74605-170 Brazil"},{"name":"Laboratory of Tropical Diseases \u2013 Prof.\u2005Dr. Luiz Jacintho\u2005da\u2005Silva Department of Genetics Evolution, Microbiology and Immunology Institute of Biology  13083-970 Campinas SP Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2021,3,16]]},"reference":[{"key":"e_1_2_8_1_1","unstructured":"World Health Organization WHO Libr. Cat. Data Guidel.2017 91 399\u2013404."},{"key":"e_1_2_8_2_1","unstructured":"World Health Organization World Malaria Report 2019. Geneva.2019."},{"key":"e_1_2_8_3_1","doi-asserted-by":"publisher","DOI":"10.4049\/jimmunol.1900829"},{"key":"e_1_2_8_4_1","doi-asserted-by":"publisher","DOI":"10.1136\/bmj.l6920"},{"key":"e_1_2_8_5_1","doi-asserted-by":"publisher","DOI":"10.1186\/s12936-019-3089-z"},{"key":"e_1_2_8_6_1","doi-asserted-by":"publisher","DOI":"10.1186\/s12936-016-1675-x"},{"key":"e_1_2_8_7_1","unstructured":"World Health Organization \u201cPolicy brief on single-dose primaquine as a gametocytocide in Plasmodium falciparum malaria \u201d can be found underhttps:\/\/www.who.int\/malaria\/publications\/atoz\/policy-brief-single-dose-primaquine-pf\/en\/ 2015."},{"key":"e_1_2_8_8_1","doi-asserted-by":"publisher","DOI":"10.1128\/EC.00245-07"},{"key":"e_1_2_8_9_1","doi-asserted-by":"publisher","DOI":"10.4155\/fmc.12.183"},{"key":"e_1_2_8_10_1","doi-asserted-by":"publisher","DOI":"10.2174\/156802612799362922"},{"key":"e_1_2_8_11_1","doi-asserted-by":"publisher","DOI":"10.1021\/acsinfecdis.5b00093"},{"key":"e_1_2_8_12_1","doi-asserted-by":"publisher","DOI":"10.3389\/fphar.2018.00146"},{"key":"e_1_2_8_13_1","doi-asserted-by":"publisher","DOI":"10.2174\/1389450117666161221122432"},{"key":"e_1_2_8_14_1","doi-asserted-by":"publisher","DOI":"10.3389\/fchem.2019.00773"},{"key":"e_1_2_8_15_1","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkw1074"},{"key":"e_1_2_8_16_1","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkn814"},{"key":"e_1_2_8_17_1","doi-asserted-by":"publisher","DOI":"10.1371\/journal.pcbi.1007025"},{"key":"e_1_2_8_18_1","doi-asserted-by":"publisher","DOI":"10.3389\/fphar.2019.01526"},{"key":"e_1_2_8_19_1","doi-asserted-by":"publisher","DOI":"10.1021\/jm020017n"},{"key":"e_1_2_8_20_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0169-409X(96)00423-1"},{"key":"e_1_2_8_21_1","doi-asserted-by":"publisher","DOI":"10.1002\/minf.201501019"},{"key":"e_1_2_8_22_1","unstructured":"Food and Drug Administration \u201cThe Biopharmaceutics Classification System (BCS) Guidance \u201d can be found underhttps:\/\/www.fda.gov\/about-fda\/center-drug-evaluation-and-research-cder\/biopharmaceutics-classification-system-bcs-guidance 2017."},{"key":"e_1_2_8_23_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.str.2007.11.014"},{"key":"e_1_2_8_24_1","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkz382"},{"key":"e_1_2_8_25_1","doi-asserted-by":"publisher","DOI":"10.1002\/cmdc.201800625"},{"key":"e_1_2_8_26_1","doi-asserted-by":"publisher","DOI":"10.1021\/jm4004285"},{"key":"e_1_2_8_27_1","doi-asserted-by":"publisher","DOI":"10.1002\/minf.201000061"},{"key":"e_1_2_8_28_1","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkt1031"},{"key":"e_1_2_8_29_1","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkr777"},{"key":"e_1_2_8_30_1","doi-asserted-by":"publisher","DOI":"10.1021\/ci100176x"},{"key":"e_1_2_8_31_1","doi-asserted-by":"publisher","DOI":"10.1038\/nchembio.1881"},{"key":"e_1_2_8_32_1","doi-asserted-by":"publisher","DOI":"10.1038\/nrd4683"},{"key":"e_1_2_8_33_1","doi-asserted-by":"publisher","DOI":"10.1021\/jm300687e"},{"key":"e_1_2_8_34_1","first-page":"177","volume":"45","author":"Irwin J. 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