Noncovalent Interaction-Mediated Metal-Organic Framework-Based Theranostic Systems for Precision Medicine

Abstract

Theranostics combines diagnostic and therapeutic functions to enable personalized treatment strategies in precision medicine. Metal-organic frameworks (MOFs) have emerged as promising platforms for such applications due to their tunable porosity and multifunctionality. Noncovalent interactions, including hydrogen bonding, π–π stacking, electrostatic forces, and hydrophobic effects, play crucial roles in governing drug loading, stimuli-responsive release, and structural stability of these systems. This review examines the mechanistic contributions of noncovalent interactions in MOF-based theranostics and explores how machine learning approaches can facilitate rational design through systematic analysis of interaction patterns. We survey recent applications in treating cancer, infectious diseases, cardiovascular disorders, and metabolic conditions. Current challenges and future opportunities are discussed, including artificial intelligence (AI)-assisted design strategies, integration of multimodal theranostic functions, and pathways toward clinical implementation.

Keywords

Metal-organic frameworks / Drug delivery / Theranostics / Smart materials / Porous materials / Nanomedicine / Stimuli-responsive / Noncovalent interactions

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