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This study details the synthesis and structural analysis of new piperazine ester (PBüEs) and piperazinhydrazon (PBüHy) 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. Results from docking and dynamics simulations showed that while the co-ligand exhibited the strongest binding affinity to the 8IGY receptor, both PBüHy and PBüEs maintained stable positions via electrostatic and hydrophobic interactions. Additionally, the study explored the effects of PBüEs and PBüHy on the electrical conductivity of B-DNA, particularly in relation to its sequence 'CGGATCGATTCGAGG,' offering valuable insights into potential applications in biosensors and molecular electronics. This analysis contributes to understanding how ligand modifications impact DNA conductivity, paving the way for innovative uses in nanotechnology and bioelectronics.
