Ultrasound‐Assisted and Base‐Catalyzed Synthesis of Hexahydroacridine‐1,8(2 <i>H</i> ,5 <i>H</i> )‐dione Derivatives: In Silico Molecular Docking, ADMET Studies, and In Vitro Antidiabetic Study

Abstract A convenient and environmentally friendly method for the synthesis of tetramethyl‐10‐(phenylamino)‐3,4,6,7,9,10‐hexahydroacridine‐1,8(2 H ,5 H )‐dione molecules by the condensation of different substituted aldehydes, substituted 5,5‐dimethyl‐3‐(2‐phenylhydrazinyl)cyclohex‐2‐enones and dimedone in (1:1) mixture of ethanol: water with triethylamine (Et 3 N) as a catalyst under ultrasound irradiation (40 kHz, RT) has been described. FT‐IR, 1 H NMR, 13 C NMR, EI‐HRMS spectroscopic techniques and Single crystal X‐ray diffraction analysis were used to characterize the synthesized compounds. In silico ADME analysis and molecular docking studies of the synthesized compounds were carried out. ADMET analysis shows that, the synthesized compounds may have favorable pharmacokinetic profiles. Molecular docking studies of the synthesized compounds reveal that, all the compounds are having good binding energies to the target 5KZW by the formation of variety of strong interactions with amino acids of the target. From the results, the synthesized compounds 5m and 5r are found to have high binding energies of −8.4 and −8.6 kcal/mol respectively. Based on the binding energy values, the compounds 5m and 5r were selected for further biological studies such as antidiabetic activity against α‐glucosidase, where both the compounds have shown good inhibitory activity.