The identification of bioactive substances among new chemical compounds is based on analyzing the relationships between structure, physicochemical properties, and potential biological activity. The aim of this study was to characterize the physicochemical properties of a group of 3,28-disubstituted betulin derivatives, which have demonstrated promising antiproliferative activity in an in vitro study. The experimental lipophilicity parameters of betulin derivatives were obtained by RP-TLC and compared with theoretical values determined using various computational programs. Physicochemical and pharmacokinetic parameters were calculated using the SwissADME and pkCSM programs. The relationships between lipophilicity parameters (RM0 and logPTLC) and the anticancer activity, and physicochemical and pharmacokinetic parameters of the studied triterpenoids were analyzed. Chemometric analysis (cluster analysis, principal component analysis, and the sum of ranking differences analysis) was performed. Significant correlations were demonstrated between RM0 and logPTLC, as well as theoretically determined lipophilicity values, in the tested group of compounds. Propynoyl derivatives 4a, 5a and 6a with high antiproliferative activity against MV4-11, PC-3 and Hs249T cells are characterized by higher lipophilicity than their hydroxyl analogs (compounds 4, 5 and 6).
Chrobak et al. (Fri,) studied this question.
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