Bioactive Xanthone C-glycoside Derivatives – QSAR Approach

Introduction. Xanthone glycosides have unique structures and properties. Many efforts focus on the search for C-glycoside derivatives of mangiferin with higher bioavailability. The application QSAR approach allows optimization novel xanthone desired characteristics. Aim. Using available descriptors chemical structure, physical-chemical properties, biological activity, analyze a sample set known homologs analogs to prognosis bioactivity new C-glycosides. Materials methods. 26 molecules natural modified formed analyzed set. Topological graphs compounds were constructed using ChemicPen software. ChemicDescript software was used calculation molecular descriptors, including Balaban index. Physicochemical characteristics as well Lipinski's rule criteria calculated in Molinspiration. spectrum most probable ( P > 0.7) activity described predicted Pass Online. Origin (OriginLab, USA) graphical representation results. Results discussion. Mangiferin its are hydrophilic compounds. hydrolysis C-glycosidic bond, alkylation, acylation, introduction an amino substituent radical into structure led increase lipophilic activities molecules: antitumor, antioxidant, cardioprotective effects. results ADMET modeling based substance-drug similarity showed that only 4 correspond five. We proposed validation model predict from lipophilicity molecule error prediction obtained result cross-validation turned out be about less than 3 %. Conclusion. A correlation between properties discussed has been demonstrated. can further synthetic C-glycosides directed synthesis active