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Drug delivery systems may benefit from nanoparticles synthesized using biological methods. While chemical reduction of particles is facilitated by some active compounds present in the bio-extract, other active compounds, with potential therapeutic activities, may be adsorbed onto the surface of nanoparticles. However, the mechanism of bio-based nanoparticle synthesis is still under debate. Here, we first employed a molecular dynamics (MD) approach to theoretically predict the coating of a hypothetical 4.5 nm silver nanoparticle with four selected rosemary (Rosmarinus Officinalis L.) active compounds (rosmanol, isorosmanol, carnosol, and carnosic acid). Analysis of density maps and radial distribution functions (RDF) values suggested that the examined compounds had strong hydrophobic properties and could instantaneously be adsorbed to the nanoparticle surfaces. Next, we experimentally examined the capacity of rosemary leaf extract to synthesize and coat Ag-conjugated nanoparticles. The data obtained from ultraviolet-visible spectroscopy, transmission electron microscopy, Fourier-transform infrared spectroscopy and X-ray powder diffraction analyses confirmed the production of spherical Ag-conjugated nanoparticles with an average size of 12-15 nm, coated with proteins, secondary metabolites and other active compounds. Since this method can predict the dynamic behavior of therapeutic compounds when they are in contact with nanoparticles, we believe it provides a valid and new avenue to designing new therapeutic nanoparticles.