Biological activity of Cu(II)-coordination polymer in functional dyspepsia and the design of novel pharmaceutical structure using supervised learning technic

Based on 4 '-[4,2 ';6 ',4 ''] terpyridin-4 '-yl-biphenyl-4-carboxylic acid (Htpbpc) and 1,4-benzenedicarboxylic acid (H 2 bdc) mixed linkers, a new Cu(II) coordination polymer material, [Cu(tpbpc)(bdc)(0.5)center dot H2O] center dot 4H(2)O (1), has been successfully prepared under the solvothermal reaction conditions. After the treatment of the new compound, the application values on functional dyspepsia disease were evaluated. Firstly, the Ghreli, Leptin and PYY content in the plasma of the animal was measured with ELISA assay. Then, the relative expression of the Ghreli, Leptin and PYY in the gastric antrum was determined with real time RTPCR assay. The results from supervised machine learning found that the predicted molecules have better biological activities than the experimentally verified Cu complex, each of the selected new molecules has more binding interactions within the binding pocket of Ghrelin, which demonstrates that the supervised machine learning technic is an effective approach for the design of novel pharmaceutical molecules. (c) 2022 Elsevier B.V. All rights reserved.