Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry


Investigation of Quantum-chemical Properties of Acetylsalicylic Acid

Author(s): Syrovaya AO, Kozub SN, Tishakova TS, Levashova OL, Chalenko NN

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.