Related Experiment Video
Updated: Feb 4, 2026

Detection and Removal of Tooth-Colored Composite Resin Using the Fluorescence-Aided Identification Technique
Published on: July 27, 2022
Computer-aided identification of novel anti-paracoccidioidomycosis compounds
Lívia C Silva1, Bruno J Neves2,3, Marcelo N Gomes2,4
1Laboratory of Molecular Biology, Universidade Federal de Goiás, Goiânia, Goiás, 74690-900, Brazil.
Aim:
The shape-based virtual screening was used for the identification of new compounds anti-paracoccidioidomycosis (PCM).
Materials & Methods:
The study was performed according to the following steps: collection and curation of a dataset of quinolinyl N-oxide chalcones with anti-PCM activity, development and validation of shape-based models, application of the best model for virtual screening, and experimental validation.
Results & Conclusion:
Among 31 computational hits, eight compounds showed potent antifungal activity and low cytotoxicity for mammalian cells. The checkerboard assay showed that most promising hit (compound 3) displayed additive effects with the antifungal cotrimoxazole and amphotericin B. Therefore, the shape-based virtual screening allowed us to discover promising compounds in prospective hit-to-lead optimization studies for tackling PCM.
Related Concept Videos
Molecules and Compounds
Organic Compounds
Elements and Compounds
Elements
Elements are classified as atomic or molecular based on the nature of their basic units. They are unique forms of matter with specific chemical and physical properties that cannot break down into smaller substances by ordinary chemical reactions. There...
Solubility of Ionic Compounds
Classification of Elements and Compounds
Compounds are pure substances composed of two or more elements in fixed, definite proportions. Compounds are classified as ionic or molecular (covalent) based on the bonds...
Coordination Compounds and Nomenclature

