{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,14]],"date-time":"2026-04-14T03:00:47Z","timestamp":1776135647882,"version":"3.50.1"},"reference-count":46,"publisher":"MDPI AG","issue":"3","license":[{"start":{"date-parts":[[2012,2,24]],"date-time":"2012-02-24T00:00:00Z","timestamp":1330041600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/3.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Fifty 2-[(arylidene)amino]-4,5-cycloalkyl[b]thiophene-3-carbonitrile derivatives were screened for their in vitro antifungal activities against Candida krusei and Cryptococcus neoformans. Based on experimentally determined minimum inhibitory concentration (MIC) values, we conducted computer-aided drug design studies [molecular modelling, chemometric tools (CPCA, PCA, PLS) and QSAR-3D] that enable the prediction of three-dimensional structural characteristics that influence the antifungal activities of these derivatives. These predictions provide direction with regard to the syntheses of new derivatives with improved biological activities, which can be used as therapeutic alternatives for the treatment of fungal infections.<\/jats:p>","DOI":"10.3390\/molecules17032298","type":"journal-article","created":{"date-parts":[[2012,2,24]],"date-time":"2012-02-24T11:37:07Z","timestamp":1330083427000},"page":"2298-2315","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":26,"title":["Experimental Methodologies and Evaluations of Computer-Aided Drug Design Methodologies Applied to a Series of 2-Aminothiophene Derivatives with Antifungal Activities"],"prefix":"10.3390","volume":"17","author":[{"given":"Luciana","family":"Scotti","sequence":"first","affiliation":[{"name":"Centro de Biotecnologia, Universidade Federal da Para\u00edba, Jo\u00e3o Pessoa 50670-910, PB, Brazil"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4863-8057","authenticated-orcid":false,"given":"Marcus","family":"Tullius Scotti","sequence":"additional","affiliation":[{"name":"Departamento de Engenharia e Meio Ambiente, Universidade Federal da Para\u00edba, Campus IV, Rio Tinto 58297-000, PB, Brazil"}]},{"given":"Edeltrudes","family":"De Oliveira Lima","sequence":"additional","affiliation":[{"name":"Laborat\u00f3rio Micologia, Departamento de Ci\u00eancias Farmac\u00eauticas, Centro de Ci\u00eancias da Sa\u00fade, Universidade Federal da Para\u00edba, Jo\u00e3o Pessoa 50670-910, PB, Brazil"}]},{"given":"Marcelo","family":"Sobral da Silva","sequence":"additional","affiliation":[{"name":"Centro de Biotecnologia, Universidade Federal da Para\u00edba, Jo\u00e3o Pessoa 50670-910, PB, Brazil"}]},{"given":"Maria","family":"Do Carmo Alves de Lima","sequence":"additional","affiliation":[{"name":"Laborat\u00f3rio de Planejamento e S\u00edntese de F\u00e1rmacos, Departamento de Antibi\u00f3ticos, Universidade Federal de Pernambuco, Recife 50670-910, PE, Brazil"}]},{"given":"Ivan","family":"Da Rocha Pitta","sequence":"additional","affiliation":[{"name":"Laborat\u00f3rio de Planejamento e S\u00edntese de F\u00e1rmacos, Departamento de Antibi\u00f3ticos, Universidade Federal de Pernambuco, Recife 50670-910, PE, Brazil"}]},{"given":"Ricardo","family":"Ol\u00edmpio de Moura","sequence":"additional","affiliation":[{"name":"Laborat\u00f3rio de S\u00edntese e Vetoriza\u00e7\u00e3o de Mol\u00e9culas, Departamento de Ci\u00eancias Biol\u00f3gicas, Universidade Estadual da Para\u00edba, Rua Hor\u00e1cio Trajano de Oliveira s\/n, Cristo Redentor, Jo\u00e3o Pessoa 58070-450, PB, Brazil"}]},{"given":"Jaismary","family":"Gonzaga Batista de Oliveira","sequence":"additional","affiliation":[{"name":"Laborat\u00f3rio de S\u00edntese e Vetoriza\u00e7\u00e3o de Mol\u00e9culas, Departamento de Ci\u00eancias Biol\u00f3gicas, Universidade Estadual da Para\u00edba, Rua Hor\u00e1cio Trajano de Oliveira s\/n, Cristo Redentor, Jo\u00e3o Pessoa 58070-450, PB, Brazil"}]},{"given":"Rayssa Marques","family":"Duarte da Cruz","sequence":"additional","affiliation":[{"name":"Laborat\u00f3rio de S\u00edntese e Vetoriza\u00e7\u00e3o de Mol\u00e9culas, Departamento de Ci\u00eancias Biol\u00f3gicas, Universidade Estadual da Para\u00edba, Rua Hor\u00e1cio Trajano de Oliveira s\/n, Cristo Redentor, Jo\u00e3o Pessoa 58070-450, PB, Brazil"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3588-833X","authenticated-orcid":false,"suffix":"J\u00fanior","given":"Francisco Jaime","family":"Bezerra Mendon\u00e7a","sequence":"additional","affiliation":[{"name":"Laborat\u00f3rio de S\u00edntese e Vetoriza\u00e7\u00e3o de Mol\u00e9culas, Departamento de Ci\u00eancias Biol\u00f3gicas, Universidade Estadual da Para\u00edba, Rua Hor\u00e1cio Trajano de Oliveira s\/n, Cristo Redentor, Jo\u00e3o Pessoa 58070-450, PB, Brazil"}]}],"member":"1968","published-online":{"date-parts":[[2012,2,24]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"347","DOI":"10.1097\/01.qco.0000136935.13662.af","article-title":"Fungal infections in bone marrow transplant patients.","volume":"17","author":"Brown","year":"2004","journal-title":"Curr. 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