AI-Assisted Design of Herbal Nanomedicines: From Bioactive Selection to Targeted Drug Delivery

Abstract

Artificial intelligence (AI) is emerging as a transformative technology in the development of herbal nanomedicines by integrating computational intelligence with the therapeutic potential of plant-derived bioactive compounds. Herbal medicines contain diverse phytoconstituents with promising pharmacological activities; however, their clinical translation is frequently limited by poor solubility, stability, bioavailability, and difficulties in achieving site-specific delivery. The integration of AI with nanotechnology offers an innovative strategy to overcome these limitations and facilitate the development of more precise and effective herbal therapeutics. This review explores recent advances in AI-assisted design of herbal nanomedicines, with particular emphasis on bioactive compound selection, nanocarrier optimization, targeted drug delivery, and personalized therapeutic approaches. Data mining, machine learning, natural language processing, and predictive modeling can facilitate the identification and prioritization of promising phytoconstituents by integrating chemical, pharmacological, and biological datasets.

Furthermore, AI-driven computational approaches can optimize critical nanocarrier characteristics, including particle size, surface properties, morphology, stability, drug-loading capacity, and controlled-release behavior. Both passive and active targeting strategies are discussed, along with the potential of AI to support patient-specific delivery by integrating molecular and treatment-response data. The convergence of AI, herbal medicine, and nanotechnology provides a promising platform for improving the therapeutic performance and translational potential of plant-derived bioactives. Nevertheless, challenges related to data quality, reproducibility, safety evaluation, regulatory frameworks, ethical considerations, and interdisciplinary validation remain important barriers. Future research integrating AI, multi-omics, nanotechnology, and precision medicine may facilitate the development of next-generation herbal nanomedicines with improved efficacy, safety, and personalized therapeutic potential.