| Summary: | Three new palladium complexes ([Pd(DABA)Cl<sub>2</sub>], [Pd(CPDA)Cl<sub>2</sub>], and [Pd(HZPY)Cl<sub>2</sub>]) bearing dinitrogen ligands (DABA: 3,4-diaminobenzoic acid; CPDA: 4-chloro–o-phenylenediamine; HZPY: 2-hydraziniopyridine) were synthesized, characterized, and tested against breast cancer (MCF-7), prostate carcinoma cell line (PC3) and liver carcinoma cell line (HEPG2). [Pd(DABA)Cl<sub>2</sub>] complex exhibited the highest inhibition percentage, lying between 68–71%. The hydrolysis mechanism of each palladium complex, the key step preceding the binding to the biological target, as well as their photophysical properties were explored by means of DFT and TDDFT computations. Results indicate a faster hydrolysis process for the Pd(DABA)Cl<sub>2</sub> complex. The computed activation energies for the first and second hydrolysis processes suggest that all the compounds could reach DNA in their monohydrated form.
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