Paula Lima Nogueira, Danielle da Nóbrega Alves, Palloma Christine Queiroga Gomes da Costa, Gleycyelly Rodrigues Araujo, Alana Rodrigues Ferreira, Ana Paula Gomes Moura Farias, Natália Ferreira de Sousa, Marianna Vieira Sobral, Damião Pergentino de Sousa, Marcus Tullius Scotti, Luciana Scotti, Ricardo Dias de Castro
This study investigates the antifungal and cytotoxic properties of 7-(pentyloxy)-2H-chromen-2-one. Through molecular docking and dynamics simulations, we explored the compound's interactions with fungal cell protein targets. Notably, it exhibited strong affinities for 1,3β-glucan synthase, squalene epoxidase, δ-14-sterol reductase, 14-α-demethylase, and thymidylate synthase, with binding energies ranging from -100.39 to -73.15 kcal/mol. Molecular dynamics simulations confirmed its stable binding at active targets...
December 2023: Fungal Biology