Drug discovery aims to identify molecules that interact effectively with biological targets to produce therapeutic effects. Aspirin, one of the most widely used drugs, serves as a classic example of how understanding molecular binding simplifies drug design. Aspirin functions by binding to the cyclooxygenase (COX) enzyme, where it acetylates a serine residue in the active site, leading to the irreversible inhibition of prostaglandin synthesis. This mechanism reduces pain, fever, and inflammation. The study of aspirin’s binding process has provided a foundation for the rational design of newer anti-inflammatory drugs and has illustrated how computational and structural biology tools can streamline modern drug-discovery approaches. By focusing on simple yet effective binding interactions, researchers can develop safer and more efficient therapeutic agents.