2-isopropyl-4-methoxy-5-methylphenol-hydrazone derivatives : Synthesis, characterization, and in-silico assessment of EGFR and Bcl2 inhibitory activity

•A series of natural bioactive hydrazone hybrids 10a-e were synthesized.•Synthetic products are characterized by NMR and HRMS.•Molecular docking and dynamic simulations were carried. The exploration of hydrazones, characterized by the -N(H)N=CH group, in combination with thymol, has garnered significant attention in pharmacology due to their versatility and ease of synthesis. The synthesized hydrazone compounds 10a-e underwent thorough scrutiny utilizing HRMS, 1H NMR and 13C NMR spectroscopy, affirming the presence of azomethine linkages. Moreover, computational investigations through molecular docking and dynamic simulations were carried out to unveil the binding mechanisms between the synthesized hydrazones and EGFR and BCl2. The docking energies of compounds 10a-e for Bcl-2 were determined to be -6.6, -6.9, -6.5, and -7.3 kcal mol-1, respectively. Similarly, the docking energies of compounds 10a-e for EGFR were observed to be -9.2, -9.4, -9.2, -9.0 and -9.6 kcal mol-1, respectively. [Display omitted]