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Azoles are first\u2010choice antifungal drugs for candidiasis; however, they are ineffective for certain infections caused by the resistant strains. Azoles block ergosterol synthesis by inhibiting fungal <jats:styled-content style=\"fixed-case\">CYP<\/jats:styled-content>51, which leads to disruption of fungal membrane permeability. In this study, we screened for antifungal activity of an in\u2010house azole library of 65 compounds to identify hit matter followed by a molecular modeling study for their <jats:styled-content style=\"fixed-case\">CYP<\/jats:styled-content>51 inhibition mechanism. Antifungal susceptibility tests against standard <jats:italic>Candida<\/jats:italic> spp. including <jats:italic>C.\u00a0albicans<\/jats:italic> revealed derivatives <jats:bold>12<\/jats:bold> and <jats:bold>13<\/jats:bold> as highly active. Furthermore, they showed potent antibiofilm activity as well as neglectable cytotoxicity in a mouse fibroblast assay. According to molecular docking studies, <jats:bold>12<\/jats:bold> and <jats:bold>13<\/jats:bold> have the necessary binding characteristics for effective inhibition of <jats:styled-content style=\"fixed-case\">CYP<\/jats:styled-content>51. Finally, molecular dynamics simulations of the <jats:italic>C.\u00a0albicans <\/jats:italic><jats:styled-content style=\"fixed-case\">CYP<\/jats:styled-content>51 (<jats:styled-content style=\"fixed-case\">CACYP<\/jats:styled-content>51) homology model's catalytic site complexed with <jats:bold>13<\/jats:bold> were stable demonstrating excellent binding.<\/jats:p>","DOI":"10.1111\/cbdd.13587","type":"journal-article","created":{"date-parts":[[2019,7,1]],"date-time":"2019-07-01T15:49:16Z","timestamp":1561996156000},"page":"1944-1955","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":9,"title":["Antifungal screening and in silico mechanistic studies of an in\u2010house azole library"],"prefix":"10.1111","volume":"94","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-8248-4218","authenticated-orcid":false,"given":"Suat","family":"Sari","sequence":"first","affiliation":[{"name":"Department of Pharmaceutical Chemistry Faculty of Pharmacy Hacettepe University Ankara Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Didem","family":"Kart","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Microbiology Faculty of Pharmacy Hacettepe University Ankara Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Suna","family":"Sabuncuo\u011flu","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Toxicology Faculty of Pharmacy Hacettepe University Ankara Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"\u0130nci Selin","family":"Do\u011fan","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Chemistry Faculty of Pharmacy Karadeniz Technical University Trabzon Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zeynep","family":"\u00d6zdemir","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Chemistry Faculty of Pharmacy \u0130n\u00f6n\u00fc University Malatya Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"\u0130rem","family":"Bozbey","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Chemistry Faculty of Pharmacy \u0130n\u00f6n\u00fc University Malatya Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Melis","family":"Gencel","sequence":"additional","affiliation":[{"name":"Department of Bioinformatics and Genetics Faculty of Engineering and Natural Sciences Kadir Has University Istanbul Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"\u015eebnem","family":"E\u015fsiz","sequence":"additional","affiliation":[{"name":"Department of Bioinformatics and Genetics Faculty of Engineering and Natural Sciences Kadir Has University Istanbul Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"J\u00f3hannes","family":"Reynisson","sequence":"additional","affiliation":[{"name":"School of Chemical Sciences The University of Auckland Auckland New Zealand"},{"name":"School of Pharmacy Keele University Staffordshire UK"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Arzu","family":"Karakurt","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Chemistry Faculty of Pharmacy \u0130n\u00f6n\u00fc University Malatya Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Selma","family":"Sara\u00e7","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Chemistry Faculty of Pharmacy Hacettepe University Ankara Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sevim","family":"Dalkara","sequence":"additional","affiliation":[{"name":"Department of Pharmaceutical Chemistry Faculty of Pharmacy Hacettepe University Ankara Turkey"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2019,9,25]]},"reference":[{"key":"e_1_2_7_2_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20292"},{"key":"e_1_2_7_3_1","doi-asserted-by":"publisher","DOI":"10.1021\/ct300400x"},{"key":"e_1_2_7_4_1","doi-asserted-by":"publisher","DOI":"10.1128\/AAC.48.6.2124-2131.2004"},{"key":"e_1_2_7_5_1","volume-title":"Refence method for broth dilution antifungal susceptibility testing of yeasts","author":"CLSI","year":"2008"},{"key":"e_1_2_7_6_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.464397"},{"key":"e_1_2_7_7_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ejmech.2012.01.034"},{"key":"e_1_2_7_8_1","volume-title":"Studies on synthesis and biological activities of 1\u2010phenyl\/1\u2010(4\u2010chlorophenyl)\u20102\u2010(1H\u2010imidazol\u20101\u2010yl)ethanol esters","author":"Do\u011fan \u0130. 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