Synthesis and Molecular Docking Studies of 6-{2-(N-H/phenyl/tolyl) aminothiazol-4-yl} flavones and 6-{2-(N-H/phenyl/tolyl) aminothiazol-4-yl} flavones

In consideration of the flavones and docking studies, a new series of flavone derivatives have been synthesized in two steps reaction. The cyclo-condensation of compounds 6-chloroacetyl flavone with N-H/phenyl/tolyl thioureas was carried out via refluxing with ethanol to prepare (6-{2-(N-H/phenyl/tolyl) aminothiazol-4-yl} flavones (1–3). Treatment of 6-{2-(N-H/phenyl/tolyl) aminothiazol-4-yl} flavones with acetyl chloride for the acetylation reaction on the nitrogen atom of the NH ₂ or NHR group in the thiazole ring gave 6-{2(N-H/aryl/tolyl-N-acyl) aminothiazol-4-yl} flavone compounds (4–6) with the 60–90% yields. All the synthesized compounds were docked with one anti-COVID-19 target (PDB: 6Y2E) The docking studies showed binding affinity of all the compounds. The pharmacokinetics studies were conducted with the help of pk CSM software, to help the estimation of the absorption, distribution, metabolism, and excretion (ADME) properties.