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The predictive ability of the developed consensus QSAR model was q<jats:sup>2<\/jats:sup>=0.79\u00b10.02. The consensus prediction for the external evaluation set afforded high predictive power (q<jats:sup>2<\/jats:sup>=0.82\u00b10.03). The models were applied to screen a virtual chemical library with anti\u2010<jats:italic>S. aureus<\/jats:italic> activity. Six promising new bicyclic trifluoromethylated pyrroles were identified, synthesized and evaluated <jats:italic>in\u2005vitro<\/jats:italic> against <jats:italic>S. aureus<\/jats:italic>, <jats:italic>E. coli<\/jats:italic>, and <jats:italic>A. baumannii<\/jats:italic> for their antibacterial activity and against <jats:italic>C. albicans<\/jats:italic>, <jats:italic>C. krusei<\/jats:italic> and <jats:italic>C. glabrata<\/jats:italic> for their antifungal activity. The synthesized compounds were characterized by <jats:sup>1<\/jats:sup>H, <jats:sup>19<\/jats:sup>F, and <jats:sup>13<\/jats:sup>C\u2005NMR and elemental analysis. The antimicrobial activity assessment indicated that trifluoromethylated pyrroles <jats:bold>9<\/jats:bold> and <jats:bold>11<\/jats:bold> demonstrated the greatest antibacterial and antifungal effects against all the tested pathogens, especially against multidrug\u2010resistant strains. The acute toxicity of the compounds to <jats:italic>Daphnia magna<\/jats:italic> ranged from 1.21 to 33.39\u2005mg\/L (moderately and slightly toxic). Based on the docking results, it can be suggested that the antibacterial and antifungal effects of the compounds can be explained by the inhibition of bacterial wall component synthesis.<\/jats:p>","DOI":"10.1002\/cbdv.202400638","type":"journal-article","created":{"date-parts":[[2024,6,4]],"date-time":"2024-06-04T20:28:16Z","timestamp":1717532896000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":3,"title":["<i>In Silico<\/i> Design and <i>In Vitro<\/i> Assessment of Bicyclic Trifluoromethylated Pyrroles as New Antibacterial and Antifungal Agents"],"prefix":"10.1002","volume":"21","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-6161-9833","authenticated-orcid":false,"given":"Diana","family":"Hodyna","sequence":"first","affiliation":[{"name":"V.P. Kukhar Institute of Bioorganic Chemistry and Petrochemistry of the National Academy of Sciences of Ukraine  1 Academician Kukhar Str. 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