a new hydrazide-hydrazone based schiff base: synthesis, dft calculations, in silico pharmacokinetics and toxicity, inhibitory activity against tau aggregation and sars-cov-2 mpro

We report here a new imine compound (schiff base) with a hydrazide-hydrazone moiety, n’-(5-nitro-2-(piperidin-1-yl)benzylidene)benzohydrazide. the present work deals with synthesis, spectral and structural characterization, in silico drug-likeness, target identification and molecular docking studies of this compound. in this study, structural characterization was performed using complementary spectroscopic techniques, including x-ray, ft-ir, 1h-nmr, and uv-vis. surface properties and electronic studies were investigated using the method dft/b3lyp. drug-likeness, physicochemical and pharmacokinetic (adme) properties, toxicity evaluation, and biological target identification were fulfilled using some bioinformatics and cheminformatics web tools. draggability studies indicated two biological targets for our compound: microtubule-associated protein tau and protease, and docking studies were performed on tau fibrils (5v5c and 3ovl) and mpro (6lu7) of sars-cov-2 accordingly.