Future medicinal chemistry · 2025
Bioactive structures for inhibitors of Candida auris polymerase enzyme by artificial intelligence.
СтатьяНазвание и аннотация: Перевод пока не подготовлен
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Pinto Francisco Das Chagas Lima, Cabongo Sadrack Queque, João Pedro Paulino, Lima Maria Do Socorro Pereira Costa, Paiva Maria Mabelle Pereira Costa, Madureira Junilson Martinho Canjanja, Caluaco Bernardino Joaquim, Colares Regilany Paulo, Neto Moises Maia, Dos Santos Hélcio Silva, Marinho Emmanuel Silva, da Fonseca Aluísio Marques
Аннотация
AIMS: Present new bioactive compounds, created by De novo Drug Design and artificial intelligence (AI), as possible inhibitors of C. auris polymerase.
MATERIALS & METHODS: MolAICal's AI module was configured to identify FDA-approved molecular fragments with therapeutic effectiveness against C. auris polymerase, where the model with optimized synthetic accessibility and structural complexity was subjected to docking and molecular dynamics simulations and pharmacokinetic prediction.
RESULTS: Among 1,722 new forms, the Hit-960 compound stood out for its high bioaffinity and stability, with a binding energy of -9.12 kcal/mol and 75% synthetic accessibility.
CONCLUSIONS: Clinical studies are recommended to test its efficacy, contributing to the development of new treatments for C. auris infections.
MATERIALS & METHODS: MolAICal's AI module was configured to identify FDA-approved molecular fragments with therapeutic effectiveness against C. auris polymerase, where the model with optimized synthetic accessibility and structural complexity was subjected to docking and molecular dynamics simulations and pharmacokinetic prediction.
RESULTS: Among 1,722 new forms, the Hit-960 compound stood out for its high bioaffinity and stability, with a binding energy of -9.12 kcal/mol and 75% synthetic accessibility.
CONCLUSIONS: Clinical studies are recommended to test its efficacy, contributing to the development of new treatments for C. auris infections.