One: Structure-activity relationship refers to the relationship between the chemical structure of drugs or other physiologically active substances and their physiological activities, which is one of the main research contents of medicinal chemistry.
The research object of narrow structure-activity relationship is drugs, while the research object of broad structure-activity relationship is all chemicals with physiological activity, including drugs, pesticides, chemical poisons and so on.
The earliest structure-activity relationship research is to qualitatively infer the relationship between the structure and activity of physiologically active substances in an intuitive way, and then infer the structure of the active site of the target enzyme and design new active substance structures. With the development of information technology, quantitative structure-activity relationship (QSAR) with computer as an auxiliary tool has become the main direction of QSAR research, and QSAR has also become one of the important methods of rational drug design.
Second, the relationship between the chemical structure and efficacy of drugs.
According to the influence of chemical structure on biological activity, drugs can be divided into drugs with non-specific structure and drugs with specific structure. The relationship between biological activity and structure of the former is mainly determined by the specific physical and chemical properties of these drugs. However, the chemical structure and activity of most drugs are interrelated, and drugs generally work by binding with receptors on cells of the body. The chemical reactivity, functional group distribution, molecular shape and size, and three-dimensional arrangement of these drugs must be compatible with the receptor.