Investigation of Quantum-chemical Properties of Acetylsalicylic Acid
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Authors
Syrovaya, Anna
Kozub, Svitlana
Tishakova, Tatyana
Levashova, Olga
Chalenko, Natalia
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Scholars Research Library
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Abstract
Quantum chemistry provides a physical insight into the sequences of processes that are the basis of drug action related to the pharmacokinetic and pharmacodynamics’ phases. The results of computation of such quantum-chemical parameters of acetylsalicylic acid as geometrical structure, atomic charges, high occupied and low unoccupied molecular orbital energies, electrostatic potential, total charge density, etc. were analyzed. Installed quantum-chemical properties of acetylsalicylic acid are the basis of the molecular mechanisms of its pharmacological action.
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Citation
Investigation of Quantum-chemical Properties of Acetylsalicylic Acid / A. O. Syrovaya, S. N. Kozub, T. S. Tishakova, O. L. Levashova, N. N. Chalenko // Der Pharma Chemica. – 2017. – № 9 (6). – P. 11–14.