Diverse coordination of dipicolinic acid to Pd(II) ion result antitumor complexes, their interaction with CT-DNA by spectroscopic experiments and computational methods

Three metal complexes wherein picolinic acid (dipic) diversely coordinated to palladium with formula trans-[Pd(Hdipic)(2)].2H(2)O ( I ), K[Pd(dipic)Cl].H2O ( II ) and trans-Na-2[Pd(dipic)2].2H(2)O ( III ) had been selected from literature and accordingly made them in our laboratory. Complex ions of these three compounds bear 0.00 ( I ),-1.00 ( II ), and-2.00 ( III ) charges. In this study, DFT calculations i.e., molecular geometry analysis, molecular electrostatic potential map and frontier molecular orbital analysis were performed for the Pd(II) complexes I, II and III . Preliminary cytotoxic activity of them along with carboplatin as standard, against cancer cell line MCF-7, showed the promising effect. Thus in-detail interaction of I, II , and III with calf thymus DNA was investigated through spectrophotometric, fluorometric, partition coefficient, viscometric measurement, gel electrophoresis, and docking assay for more analysis. All the data obtained from these above studies indicate that the complex with zero charge ( I ) shows better cytotoxic and DNA interaction affinity than the II and III having-1.00 and-2.00 charges which might be due to their repulsion by negative charges present on phosphate diester of the DNA backbone. (C)& nbsp;2022 Elsevier B.V. All rights reserved.

Automated summary

In this study, three metal complexes with picolinic acid coordinated to palladium were synthesized and analyzed using DFT calculations. The complex with zero charge showed better cytotoxic and DNA interaction affinity, indicating its potential for further development as a therapeutic agent.