| Summary: | In order to anticipate the effect induced by a natural product on the chemical activity of medicines simultaneously administered, spontaneous interactions of certain cancer treatment drugs such as, epirubicin (EPR), gemcitabine (GCT), and paclitaxel (PTX) with limonene (LIM)—a natural compound extracted from orange peel and known as an anticancer agent—were investigated. To estimate the stability of the drugs over time, a current density of 50 mA cm<sup>−2</sup> was applied as an external stimulus between two platinum electrodes immersed in hydrochloric acid solution containing ethyl alcohol/water in the volume ratio of 2/3, in the absence and presence of orange essential oil (limonene concentration of 95%). The concentration variation of chemotherapeutic agents over time was evaluated by UV-Vis spectrophotometry. Kinetic studies have shown a delay in the decomposition reaction of epirubicin and gemcitabine and a paclitaxel activity stimulation. Thus, in the presence of limonene, the epirubicin half-life increased from 46.2 min to 63 min, and from 6.2 min to 8.6 min in gemcitabine case, while for paclitaxel a decrease of half-life from 35.9 min to 25.8 min was determined. Therefore, certain drug-limonene interactions took place, leading to the emergence of molecular micro-assemblies impacting decomposition reaction of chemotherapeutics. To predict drug–limonene interactions, the Autodock 4.2.6 system was employed. Thus, two hydrophobic interactions and five π-alkyl interactions were established between EPR-LIM, the GCT-LIM connection involves four π-alkyl interactions, and the PTX-LIM bridges take place through three hydrophobic interactions and the one π-alkyl. Finally, the decomposition reaction mechanism of drugs was proposed.
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