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The \u03b2\u2010carbonic anhydrase (CA) of MgCA was recently validated as an anti\u2010dandruff target, with its inhibition being responsible for in vivo growth defects in the fungus. As classical CA inhibitors of the sulfonamide type give rise to permeability problems through biological membranes, finding non\u2010sulfonamide alternatives for MgCA inhibition is of considerable interest in the cosmetic field. We recently screened a large library of human (h) CA inhibitors for MgCA inhibition, including different chemotypes, such as monothiocarbamates, dithiocarbamates, phenols, and benzoxaboroles. Herein, we expanded the research toward new MgCA inhibitors by considering a set of natural polyphenols (including flavones, flavonols, flavanones, flavanols, isoflavones, and depsides) that exhibited MgCA inhibitory activity in the micromolar range, as well as selectivity for the fungal isozyme over off\u2010target human isoforms. The binding mode of representative derivatives within the MgCA catalytic cleft was investigated by docking studies using a homology\u2010built model.<\/jats:p>","DOI":"10.1002\/cmdc.201800015","type":"journal-article","created":{"date-parts":[[2018,3,25]],"date-time":"2018-03-25T12:38:57Z","timestamp":1521981537000},"page":"816-823","update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":36,"title":["Natural Polyphenols Selectively Inhibit \u03b2\u2010Carbonic Anhydrase from the Dandruff\u2010Producing Fungus <i>Malassezia globosa<\/i>: Activity and Modeling Studies"],"prefix":"10.1002","volume":"13","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-3342-702X","authenticated-orcid":false,"given":"Alessio","family":"Nocentini","sequence":"first","affiliation":[{"name":"Department NEUROFARBA\u2014Pharmaceutical and Nutraceutical Section University of Florence  via Ugo Schiff 6 50019 Sesto Fiorentino Italy"},{"name":"Department NEUROFARBA\u2014Pharmaceutical and Nutraceutical Section, Laboratory of Molecular Modeling, Cheminformatics &amp; QSAR University of Florence  via Ugo Schiff 6 50019 Sesto Fiorentino Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0107-2682","authenticated-orcid":false,"given":"Silvia","family":"Bua","sequence":"additional","affiliation":[{"name":"Department NEUROFARBA\u2014Pharmaceutical and Nutraceutical Section University of Florence  via Ugo Schiff 6 50019 Sesto Fiorentino Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Sonia","family":"Del\u2005Prete","sequence":"additional","affiliation":[{"name":"Istituto di Bioscienze e Biorisorse (IBBR)\u2013CNR  via P.\u2005Castellino 111 80131 Napoli Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Yeganeh Entezari","family":"Heravi","sequence":"additional","affiliation":[{"name":"Institute of Biochemistry and Biophysics University of Tehran  Tehran Iran"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Ali A.","family":"Saboury","sequence":"additional","affiliation":[{"name":"Institute of Biochemistry and Biophysics University of Tehran  Tehran Iran"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Anastasia","family":"Karioti","sequence":"additional","affiliation":[{"name":"Laboratory of Pharmacognosy Aristotle University of Thessaloniki, School of Pharmacy  University Campus 54124 Thessaloniki Greece"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Anna Rita","family":"Bilia","sequence":"additional","affiliation":[{"name":"Department NEUROFARBA\u2014Pharmaceutical and Nutraceutical Section University of Florence  via Ugo Schiff 6 50019 Sesto Fiorentino Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Clemente","family":"Capasso","sequence":"additional","affiliation":[{"name":"Istituto di Bioscienze e Biorisorse (IBBR)\u2013CNR  via P.\u2005Castellino 111 80131 Napoli Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Paola","family":"Gratteri","sequence":"additional","affiliation":[{"name":"Department NEUROFARBA\u2014Pharmaceutical and Nutraceutical Section, Laboratory of Molecular Modeling, Cheminformatics &amp; QSAR University of Florence  via Ugo Schiff 6 50019 Sesto Fiorentino Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4262-0323","authenticated-orcid":false,"given":"Claudiu T.","family":"Supuran","sequence":"additional","affiliation":[{"name":"Department NEUROFARBA\u2014Pharmaceutical and Nutraceutical Section University of Florence  via Ugo Schiff 6 50019 Sesto Fiorentino Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2018,3,25]]},"reference":[{"key":"e_1_2_7_1_1","unstructured":"\u00a0"},{"key":"e_1_2_7_2_2","doi-asserted-by":"crossref","first-page":"58203","DOI":"10.1371\/journal.pone.0058203","volume":"8","author":"Clavaud C.","year":"2013","journal-title":"PLoS One"},{"key":"e_1_2_7_3_2","doi-asserted-by":"crossref","first-page":"15","DOI":"10.1038\/sj.jidsymp.5650049","volume":"12","author":"Dawson T. 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