Innovative approaches to therapeutic target discovery amid the global challenge of antimicrobial resistance.

Authors

Thayssa de Oliveira Teixeira, Ruana Carolina Cabral da Silva, Maria Cidinaria Silva Alves, Rousilândia de Araujo Silva, José Eduardo Souza Echeverria, Simone Simionatto

Published in

Journal of computer-aided molecular design. Volume 40. Issue 1. Jul 30, 2026. Epub Jul 30, 2026.

Abstract

Antimicrobial resistance is a constant threat to global public health, requiring innovative strategies for therapeutic target identification. Hence, this narrative review discusses the application of structural modeling and artificial intelligence in the functional prediction of proteins encoded by multidrug-resistant bacterial genomes. Tools such as AlphaFold and RoseTTAFold have enabled high-accuracy three-dimensional structure prediction, facilitating the annotation of hypothetical proteins and the identification of conserved domains and catalytic sites. These computational approaches bridge the gap between genomic data and biological function, accelerating drug discovery and guiding design of new antimicrobial bioactive compounds. Despite notable advances, several challenges have persisted regarding experimental validation and genomic variability, revealing an opportunity to integrate artificial intelligence-driven modeling with bioinformatics as a transformative method for better understanding resistance mechanisms and prioritizing novel therapeutic targets.

PMID:
42530683
Bibliographic data and abstract were imported from PubMed on 30 Jul 2026.

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