This study delves into the synthesis, in vitro assessment, and molecular docking analysis of bioactive urea and thiourea derivatives, which have garnered significant attention in pharmaceutical chemistry due to their versatile chemical reactivity and potential therapeutic applications One pot synthetic approach was utilized to develop a diverse class of these compounds. Subsequent biological assessments, including antimicrobial assays, demonstrated their pharmacological potential by inhibiting pathogenic microorganisms. Molecular docking analysis offered computational insights into the interactions between these compounds and specific biomolecules, shedding light on their potential mechanisms of action. Overall, this comprehensive exploration contributes to the discovery of innovative therapeutic agents, as these bioactive urea and thiourea derivatives hold promise for addressing pressing healthcare challenges.