Gurdere_2021_In.Silico.Pharmacol_9_34

In this study, in vitro inhibition effects of (E)-1-(4-aminophenyl)-3-(aryl) prop-2-en-1-one (4-amino-chalcones) derivatives (3a-o) on acetylcholinesterase (AChE) enzyme and human erythrocyte carbonic anhydrase I and II isoenzymes (hCA I- II) were investigated. And also, the biological activities of 4-amino-chalcone derivatives against enzymes which names are acetylcholinesterase (PDB ID: 1OCE), human Carbonic Anhydrase I (PDB ID: 2CAB), human carbonic anhydrase II (PDB ID: 3DC3), were compared. After the results obtained, ADME/T analysis was performed in order to use 4-amino-chalcone derivatives as a drug in the future. Effective inhibitors of carbonic anhydrase I and II isozymes (hCAI and II) and acetylcholinesterase (AChE) enzymes with Ki values in the range of 2.55 +/- 0.35-11.75 +/- 3.57 nM for hCA I, 4.31 +/- 0.78-17.55 +/- 5.86 nM for hCA II and 96.01 +/- 25.34-1411.41 +/- 32.88 nM for AChE, respectively, were the 4-amino-chalcone derivatives (3a-o) molecules. SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at 10.1007/s40203-021-00094-x.