Hydantoin Derivatives Bearing Morpholine Moiety: Design, Synthesis, Characterization, In-Silico ADMET And Molecular Docking Investigations

Abstract

Using the basic mannich reaction, a number of new hydantoin derivatives with morpholine and substituted phenyl appendages connected to the common methyl group were created as mannich bases. The produced compounds underwent mass spectral analysis, FT-IR, 1H-NMR, and physical characterization. The in-silico ADME/toxicity properties of the novel compounds were computed using the SwissADME web tool. The results demonstrated adequate values of absorption, distribution, and excretion—parameters pertinent to bioavailability. For certain compounds, low estimates of toxicity were also proposed. Molecular docking experiments were performed at the voltage-gated sodium channel protein target (PDB ID-3RVY) and the protein targets of cyclooxygenases (PDB IDs - 2OYE and 3LN1) to predict anti-inflammatory and anti-convulsant effects The compounds overall yields were good, and molecular docking indicated that few compounds had a strong binding affinity at 2OYE, 3LN1, and 3RVY in a favourable way.