Biological Evaluation, Molecular Docking, MD Simulation Study and Synthesis of (Z)‐N’‐(3‐phenoxybenzylidene)‐2‐(substituted‐amino aryl) Acetohydrazid

ABSTRACT

In order to investigate their possible biological activity, a number of new Schiff base compounds based on diaryl ether, specifically 2‐(substituted‐arylamino)‐N′‐(3‐phenoxybenzylidene) acetohydrazides, were created. IR, ¹ H NMR, and ¹³ C NMR spectrum studies were used to characterize all substances. A structure–activity link influenced by the kind of substituents on the aryl moiety was suggested by the evaluation of the synthesized derivatives’ in vitro biological activity, which showed significant activity patterns among substituted analogs. Molecular docking studies demonstrated favorable binding interactions of the most active compounds with the selected biological target, supported by key hydrogen bonding and hydrophobic interactions within the active site. Furthermore, molecular dynamics simulations confirmed the stability of the ligand–protein complexes, indicating their potential as promising lead molecules. The novelty of this study lies in the design of hybrid diaryl ether–Schiff base derivatives and their combined experimental and computational evaluation, providing insights into their biological potential and guiding future optimization.