Synthesis, Dft, Adme and Docking Studies of Homoegonol and Egonol as Potential Inhibitors of Covid-19 Main Protease (6lu7)

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 carried out at B3LYP/6-31g++(d,p) level theory. ADME analysis represent synthesized drugs shows oral bioavailability and drug-like nature. The 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.