Leveraging Artificial Intelligence and Machine Learning for Characterizing Protein Corona, Nanobiological Interactions, and Advancing Drug Discovery.

Proteins are essential for all living organisms, playing key roles in biochemical reactions, structural support, signal transduction, and gene regulation. Their importance in biomedical research is highlighted by their role as drug targets in various diseases. The interactions between proteins and nanoparticles (NPs), including the protein corona's formation, significantly affect NP behavior, biodistribution, cellular uptake, and toxicity. Comprehending these interactions is pivotal for advancing the design of NPs to augment their efficacy and safety in biomedical applications. While traditional nanomedicine design relies heavily on experimental work, the use of data science and machine learning (ML) is on the rise to predict the synthesis and behavior of nanomaterials (NMs). Nanoinformatics combines computational simulations with laboratory studies, assessing risks and revealing complex nanobio interactions. Recent advancements in artificial intelligence (AI) and ML are enhancing the characterization of the protein corona and improving drug discovery. This review discusses the advantages and limitations of these approaches and stresses the importance of comprehensive datasets for better model accuracy. Future developments may include advanced deep-learning models and multimodal data integration to enhance protein function prediction. Overall, systematic research and advanced computational tools are vital for improving therapeutic outcomes and ensuring the safe use of NMs in medicine.