Investigation of quantum-chemical properties of indomethacin

Abstract

The quantum-chemical properties of indomethacin were determined. These properties are very important for understanding explanation the causes of the manifestation of certain biological effects. The geometry optimization for indomethacin molecule was performed by PM3 method, Polak-Ribiere algorithm. Pharmacological activity of a molecule depends not only on the character and sequence of atoms, but also on their spatial distribution in the molecule, atomic charges, position of the functional groups and active radicals, quantum-chemical properties.