Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry
ISSN: 0975-413X
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Abstract
Investigation of Quantum-chemical Properties of Acetylsalicylic Acid
Author(s): Syrovaya AO, Kozub SN, Tishakova TS, Levashova OL, Chalenko NNQuantum 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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Citations : 15261
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