Molecular Modeling: Origin, Fundamental Concepts and Applications Using Structure-Activity Relationship and Quantitative Structure-Activity Relationship

Molecular modeling is an important tool to aid the understanding of the fundamental concepts of structureactivity relationships, and to elucidate the mechanism of action of drugs (drug-receptor interaction), used in the teaching-research-extension. The physico-chemical properties as well as three-dimensional visualization of electronic and steric molecular properties elucidation of the interaction between drugs and macromolecules target can be calculated and/ or suggested by molecular modeling programs. In this work we show that studies of structure-activity relationships are of great importance in modern chemistry, biochemistry, molecular biology, and other fields of knowledge of health sciences. In order to obtain a significant correlation, it is essential that the descriptors are used appropriately. Thus, the quantum chemical calculations are an attractive source of new molecular descriptors that can, in principle, express all the geometric and electronic properties of molecules and their interactions with biological receptor.