In-silico strategies in nano-drug design: Bridging nanomaterials and pharmacological applications

Rapid advancements in nanotechnology have transformed drug design and delivery systems, allowing for precise and efficient therapeutic interventions. This review examines the transformative role of in-silico approaches in nano-drug design, focusing on their ability to predict, optimize, and refine nanomaterial properties for pharmacological applications. Key computational tools such as molecular modelling, machine learning, computational fluid dynamics, and bioinformatics are thoroughly investigated, with a focus on their contributions to understanding drug loading, toxicity, targeting strategies, and nano-bio interactions. Furthermore, the incorporation of emerging technologies like digital twins and quantum computing shows the potential to overcome current limitations in accuracy, scalability, and personalization. Despite significant progress, challenges remain, particularly in closing the gap between computational predictions and experimental validations, dealing with data quality issues, and navigating regulatory frameworks. This review emphasizes the importance of interdisciplinary collaboration and innovation in realizing the full potential of in-silico methods for advancing nanotherapeutics. Addressing these challenges positions the field to accelerate the development of safe, effective, and personalized medicines. • Integrates in-silico approaches for nano-drug design and pharmacology. • Highlights molecular modelling for predicting nanoparticle mechanisms. • Explores AI and ML in optimizing nano-bio interactions. • Reviews CFD and bioinformatics in enhancing drug delivery systems. • Discusses challenges bridging in-silico predictions with experimental validations.