Investigation of quantum-chemical properties of indomethacin

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Date

2017

Authors

Syrovaya, Anna
Kozub, Svitlana
Tishakova, Tatyana
Levashova, Olga
Chalenko, Natalia

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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.

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Keywords

Indomethacin, spatial structure, quantum-chemical properties

Citation

Investigation of quantum-chemical properties of indomethacin / A. O. Syrovaya, S. N. Kozub, T. S. Tishakova, O. L. Levashova, N. N. Chalenko // The scientific heritage. – 2017. – N 16 (16). – P. 11–15.

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