They can be designed to target unhealthy cells, such as cancer cells, or to obstruct particular biological pathways in therapies. Aptamers can be diagnostic tools to find proteins, small compounds, or other disease-related biomarkers. They are instrumental in research and medical contexts due to their excellent specificity in binding to various targets. Molecular docking is a computational method for predicting how a molecule will bind to another to form a stable compound . It plays a crucial role in drug development by simulating interactions between small compounds, like potential therapeutic candidates, and their biological targets, typically proteins. By identifying these molecules' binding affinity and specificity, molecular docking helps design more effective and targeted medications. This method relies on algorithms that explore various binding poses and rank them based on their stability, aiding in understanding molecular interactions and creating new drugs.