Structural and Energetic Characterization of Perylene Di-imide Derivatives Binding to h-Tel G-quadruplex DNA

G-quaruplex (G4 DNA ) are non canonical DNA structure commonly located in gene promoter and telomeric region,where they play key role in gene regulation,replication and genome stability. their biological significance make them attractive target for anti cancer therapeutics. derivatives of perylene di-imide (PDI) are recognize as promising ligands due to their strong affinity and selectivity for G4 DNA. in this study molecular docking and molecular dynamics (MD) simulation under periodic boundary condition ware employed to investigate the binding behavior of PDIs with h-Tel G4 DNA in explicit solvent environment. docking analysis revealed the optimal binding confirmations of PDIs with the DNA targets, while subsequents MD simulation ware evaluated using root mean square deviation (RMSD), root mean square fluctuation (RMSF), solvent-accesible surface area(SASA), radius of gyration (RoG), hydrogen bonding, bonding free energy and entropy contributions. the result demonstrate that PDIs exhibits favorable binding interactions with G4 DNA structures, supporting their potential role as selective G4 stabilizers. these findings highlights the promise of PDI derivatives as candidates for the development of targeted anti cancer therapies.