This work presents a thorough simulation of a micropump designed for drug delivery applications, integrating computational fluid dynamics (CFD) and finite element analysis (FEA) to model the micropump’s fluid behaviour during suction and pumping, as well as the structural mechanics of the PZT diaphragm. The study delves into the influence of various design parameters, such as chamber geometry, diffuser and nozzle dimensions, diaphragm and actuator materials, applied voltage, flow rate, pressure distribution, and temperature profiles. Furthermore, the analysis investigates how these parameters affect drug delivery outcomes, with a focus on achieving precise dosage control, reducing dead volume, and minimizing device-induced side effects. The simulation results offer valuable insights into optimizing the micropump design for enhanced drug delivery efficacy. The deflection in the diaphragm was analysed by applying voltages and pressures across different sizes of membranes. Nozzle and diffuser elements were utilized to direct flow from the inlet to the outlet, ensuring the pump operates safely away from resonant frequencies, thereby preventing excessive vibrations and potential system failure. As a result, we have achieved an optimized micropump design tailored for precise fluid delivery in microfluidic applications. A deep understanding of these characteristics is crucial for optimizing drug delivery efficiency. The findings of this study contribute significantly to ongoing efforts aimed at improving drug delivery technologies, paving the way for more effective and patient-friendly therapeutic interventions.