{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2023,4,23]],"date-time":"2023-04-23T12:22:49Z","timestamp":1682252569285},"reference-count":0,"publisher":"Bentham Science Publishers Ltd.","issue":"6","content-domain":{"domain":["eurekaselect.com"],"crossmark-restriction":true},"short-container-title":["CCHTS"],"published-print":{"date-parts":[[2020,10,5]]},"abstract":"<jats:sec>\n<jats:title>Background:<\/jats:title>\n<jats:p>The parasitic protozoal infections leishmaniasis, human African\ntrypanosomiasis, and Chagas disease are neglected tropical diseases that pose serious health risks\nfor much of the world\u2019s population. Current treatment options suffer from limitations, but plantderived\nnatural products may provide economically advantageous therapeutic alternatives. Several\ngermacranolide sesquiterpenoids have shown promising antiparasitic activities, but the\nmechanisms of activity have not been clearly established.<\/jats:p>\n<\/jats:sec>\n<jats:sec>\n<jats:title>Objective:<\/jats:title>\n<jats:p>The objective is to use in silico screening of known antiparasitic germacranolides\nagainst recognized protozoal protein targets in order to provide insight into the molecular\nmechanisms of activity of these natural products.<\/jats:p>\n<\/jats:sec>\n<jats:sec>\n<jats:title>Methods:<\/jats:title>\n<jats:p> Conformational analyses of the germacranolides were carried out using density\nfunctional theory, followed by molecular docking. A total of 88 Leishmania protein structures, 86\nT. brucei protein structures, and 50 T. cruzi protein structures were screened against 27\nantiparasitic germacranolides.<\/jats:p>\n<\/jats:sec>\n<jats:sec>\n<jats:title>Results:<\/jats:title>\n<jats:p>The in-silico screening has revealed which of the protein targets of Leishmania spp.,\nTrypanosoma brucei, and Trypanosoma cruzi are preferred by the sesquiterpenoid ligands.<\/jats:p>\n<\/jats:sec>","DOI":"10.2174\/1386207323666200218114759","type":"journal-article","created":{"date-parts":[[2020,2,18]],"date-time":"2020-02-18T12:43:36Z","timestamp":1582029816000},"page":"477-503","update-policy":"http:\/\/dx.doi.org\/10.2174\/bsp_crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Macromolecular Targets of Antiparasitic Germacranolide Sesquiterpenoids: An <i>In Silico<\/i> Investigation"],"prefix":"10.2174","volume":"23","author":[{"given":"Phillip M.","family":"Arnston","sequence":"first","affiliation":[{"name":"Department of Chemistry, University of Alabama in Huntsville, Huntsville, AL 35899, United States"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"William N.","family":"Setzer","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University of Alabama in Huntsville, Huntsville, AL 35899, United States"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"965","container-title":["Combinatorial Chemistry &amp; High Throughput Screening"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/eurekaselect.com\/article\/download\/179501","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2020,11,28]],"date-time":"2020-11-28T18:23:43Z","timestamp":1606587823000},"score":1,"resource":{"primary":{"URL":"https:\/\/www.eurekaselect.com\/179501\/article"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2020,10,5]]},"references-count":0,"journal-issue":{"issue":"6","published-print":{"date-parts":[[2020,10,5]]}},"alternative-id":["LiveAll1"],"URL":"https:\/\/doi.org\/10.2174\/1386207323666200218114759","relation":{},"ISSN":["1386-2073"],"issn-type":[{"value":"1386-2073","type":"print"}],"subject":[],"published":{"date-parts":[[2020,10,5]]},"assertion":[{"value":"Peer Reviewed","order":0,"name":"review_status","label":"Review Status","group":{"name":"peer_review_details","label":"Peer Review Details"}},{"value":"Single blind","order":1,"name":"review_process","label":"Review Process","group":{"name":"peer_review_details","label":"Peer Review Details"}},{"value":"Checked with iThenticate","order":0,"name":"screening_status","label":"Screening Status","group":{"name":"plagiarism_screening","label":"Plagiarism Screening"}},{"value":"2019-08-14","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2019-09-02","order":1,"name":"revised","label":"Revised","group":{"name":"publication_history","label":"Publication History"}},{"value":"2019-12-02","order":2,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2020-10-05","order":3,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}]}}