Phytoceuticals are the plant-based pharmaceutical products drawing attention as integrative solutions bridging traditional medicine and modern healthcare. However, their clinical translation is often limited because of poor bioavailability, chemical instability, and lack of standardization. This chapter explores how novel drug delivery systems, including liposomes, phytosomes, nanoemulsions, solid lipid nanoparticles, nanostructured lipid carriers, dendrimers, and nanoemulgels, enhance the solubility, stability, and are utilized to develop targeted delivery of phytoconstituents. In parallel, green extraction technologies have also been found to improve the efficiency and selectivity of phytochemical isolation. A significant focus is also placed on the integration of in silico tools, such as molecular docking, ADMET profiling, network pharmacology, and molecular dynamics simulations, which accelerate the discovery, optimization, and mechanistic understanding of bioactive compounds. Together, these advances support the development of phyto-pharmaceuticals that are not only more effective and scalable but also aligned with the growing demands for personalized medicines and evidence-based therapeutics.