In silico anti-cancer activity evaluation of C−N cyclometalated 2H-indazole Ru(II) and Ir(III) complexes via induced DNA disrupting potential

Abstract

A series of Ru(II) and Ir(III) complexes with C−N cyclometalated 2H-indazole ligands were examined for their potential as anti-cancer agents. Molecular dynamic simulations were employed to investigate their inhibition mechanism, focusing on their ability to disrupt DNA structure by inserting themselves between adenine bases through π-π stacking. Initially, diverse electronic structure calculations were performed using different density functional methods and basis sets to determine the optimal method for these metal complexes. Subsequent photophysical investigations were carried out employing the selected method, explored changes upon light-induced excitation to various excited states. The findings unveiled the transfer of charge from metal-to-ligand that further underscored the significant impact of photophysical property variations on their inhibition potential.