New Insights from the CoMSIA Analysis within the Framework of Density Functional Theory

Today, one of the main aims in the pharmaceutical companies is seek new methodologies to understand the biological activity in molecules from the computational point of view. In this sense, understand the traditional tools (3D QSAR) such as the Comparative Molecular Similarity Analysis (CoMSIA) within the quantum chemistry framework, can be relevant. In this context, the quantification of steric and electrostatic effects on a serie of antimalarials chalcones was performed on the basis of the descriptors from the molecular quantum similarity field and chemical reactivity supported in DFT. The steric and electrostatic effects were studied using scales of convergence quantitative alpha (α) and beta (β), respectively. To deal the problem of relative molecular orientation in the quantum similarity field the TopoGeometrical Superposition Algorithms (TGSA) was used as molecular alignment method. Finally, a chemical reactivity analysis using global and local descriptors such as chemical hardness, softness, electrophilicity, and Fukui Functions was developed. . .