Description
This study details the synthesis and structural analysis of new piperazine ester (PBuEs) and piperazinhydrazon (PBuHy) derivatives, with an emphasis on their interactions with the 8IGY protein receptor. Comprehensive computational approaches, including Density Functional Theory (DFT) calculations, molecular docking, and molecular dynamics simulations, were employed to examine the binding affinity, stability, and structural properties of these compounds.