Document Type : Original Research Article


Department of Chemistry, Payame Noor University, PO BOX 19395-4697 Tehran, Iran


In this study, the interaction of Ca2+, K+ and Na+ ions along with 3 isomers of Docetaxel drug and its physical and thermodynamical properties have computed and investigated using DFT method. These calculation based on B3LYP quantum chemical level and at 6-311G** basis orbital set. The proximity of ions has studied in order to determine physical, thermodynamical properties. DOS graphs have plotted to obtain some quantum chemical data. The obtained results show that these metallic cations tend staying in the suitable spatial situations to diminish their own density of electrical charge. When one of the ions approached the drug, the orbitals change in terms of shape and energy, and will fit to the new situation. Accordingly the effect of these ions on physical and quantum chemical properties have been investigated as well.

Graphical Abstract

Studying the interaction of calcium, potassium and sodium ions with 3 isomers of Docetaxel drug and the effect of these ions on physicochemical and thermodynamical properties: A DFT computation


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