Background and Purpose: The aromatase enzyme plays a fundamental role in addressing the development of estrogen receptors and giving attention to the therapy of reproductive disorders and cancer diseases. In clinical use, the objectionable effects found in these target inhibitors are indispensable in finding novel aromatase inhibitors with more selective, less toxic, and more effective drug potency. Experimental Approach: The research framework of this study is to identify a potent inhibitor for the aromatase target by profiling molecular descriptors of the ligand and finding a functional pocket of the target by docking and MD simulations. For assessing cellular metabolic activities as an indicator of cell viability and cytotoxicity, in-vitro studies were performed by using colorimetric MTT assay. Cell morphology was assessed by phase-contrast light microscope. Cell cycle distribution and apoptosis were determined by flowcytometry and Annexin V-FITC/PI staining assay. Key Results: This study reported herein the most promising compound CHEMBL598797 (Ziprasidone) showed excellent activity potential to inhibit aromatase in search of finding the novel compound based on better drug design methods and experimental studies and could be effective as the high potential drug candidate against aromatase enzyme. Conclusion and Implications: We concluded that the compound ziprasidone effectively blocks the cell cycle at the G1-S phase and induces cancer cell death. Further in-vivo studies can be evaluated for developing this compound as an anticancer agent. Overall, our outcomes based on the in-silico and the high-quality experimental results may pave the way for identifying effective drug candidates for better therapeutic interest for breast cancer.