Synthesis, DFT, ADME and docking studies of Homoegonol and Egonol as potential inhibitors of COVID-19 main protease (6LU7)

[Display omitted] To produce Homoegonol and Egonol with high yields via a divergent synthetic method, we describe a novel and simple synthesis strategy. This method, which makes use of the adaptable Heck reaction, starts with commercially available 2-hydroxy-3-methoxybenzaldehyde, (3,4-dimethoxy-phenyl)methanol, and (benzo[d][1,3]dioxol-5-yl)methanol. When synthesising these important molecules, our approach offers improved efficiency, simplicity, and ease. The chemical structures of all the newly synthesized intermediates and products were elucidated by their IR, 1H &13C NMR and mass spectral data. Further DFT calculation was carried out at B3LYP/6–31 g++(d,p) level theory. ADME analysis represents synthesized drugs that show oral bioavailability and drug-like nature. Docking studies carried out against 6LU7, docking results represent the good interaction with Egonol and Homoegonol, binding energy is −10.16 kcal/mol for both Homoegonol and egonol.