COMPUTERS IN MEDICINAL CHEMISTRY. MOLECULAR MODELING AND CALCULATION OF THE STRUCTURE-CORRELATED PARAMETERS DESCRIBING SKIN PERMEABILITY OF THEAFLAVONOIDS

The application of computational technique for predicting biological activity of chemicals plays an important role in development and design of new drugs. Being now a routine approach in medicinal chemistry, the method still encounters difficulties in teaching medical science students. In this paper the project of introduction the students to the computational tools and approaches usually used in pharmacy and medicine is presented. The project involves estimation of the skin permeability of theaflavonoids in respect to their usefulness in topical application. Topical application of flavonoids for inhibition of skin tumor is preferred because flavonoids are poorly absorbed from intestines and are decomposed by intestinal microorganisms.