Prediction of the spectrum of biological activity of oxidation products of fluorinated esters of resin acids.

Background. Derivatives of diterpenes, in particular, resin acids, are of interest for the creation of pharmacological substances with a wide spectrum of action.Objective. To perform a predictive assessment of the biological activity of oxidation products of fluorinated esters of resin acids.Design and methods. Predictive assessment of the biological activity of the oxidation products of fluorinated esters of resin acids (I–VIII) was carried out using the PASS-online software. The prediction of physico-chemical and pharmacological properties of the studied compounds was carried out using the SWISS-ADME web server and SwissTargetPrediction.Results. A predictive assessment of the spectrum of biological activity, physico-chemical and pharmacological properties of oxidation products of fluorinated esters of resin acids was carried out using PASS-online modeling and the SWISS-ADME and SwissTargetPrediction web server. All the studied compounds (I–VIII) are capable of exhibiting antiviral, antitumor, and dermatological activity. These results indicate the potential of using oxidized fluorinated esters of resin acids as a platform for the creation of pharmacological substances. Using SwissTargetPrediction, it was demonstrated that the most likely target (92 %) for compound (I) is a cholesterol ester transporter protein.Conclusion. Based on the results of a predictive assessment of the spectrum of biological activity using the PASS-online and SWISS-ADME programs, the possibility of using oxidation products of fluorinated esters of resin acids as pharmaceutical substances was revealed.