In this present work, silver nanoparticles were synthesized, the biological mechanisms involved and interaction routes were explained using density function theory, adsorption site identification and blend binding energy calculations. The results indicated that among the 18 molecules of a methanol fraction of Tridax procumbens only the phytoconstituent, baicalin was accountable for materialization of the silver nanoparticle. Baicalin formed six π-cationic interactions with a silver ion, which formed the repulsive network between each other atom to rule out the binding of nitrate ion. The HOMO, LUMO and binding energies conformed that baicalin-Ag complex was stable. These fingerprint simulation studies pointed out the easy way for researchers in green nanotechnology for identifying nanoparticle-forming phytoconstituents from the plant extracts in future.