A variety of therapies are based on cytotoxicity induced via hampering the DNA and/or RNA homeostasis. The metallodrugs' forerunner, cisplatin, is exemplificative of the tremendous biological effects of nucleobase targeting, and a large body of researches to discover novel metallodrugs. In this paper, DFT approaches were employed to investigate the structure, stability and electronic properties of the complexes formed by the [Et3PAu]+ metal fragment generated by auranofin -or its derivatives- and the DNA/RNA nucleobases. Therefore, TDDFT calculations were performed to assess the viability of the spectrophotometric quantification of the [Et3PAu]+-nucleobase adducts.
The binding of auranofin at DNA/RNA nucleobases: A DFT assessment / Tolbatov, I.; Umari, P.; Marzo, T.; Chiaverini, L.; La Mendola, D.; Marrone, A.. - In: CHEMICAL PHYSICS LETTERS. - ISSN 0009-2614. - 842:(2024). [10.1016/j.cplett.2024.141197]
The binding of auranofin at DNA/RNA nucleobases: A DFT assessment
Tolbatov I.;
2024-01-01
Abstract
A variety of therapies are based on cytotoxicity induced via hampering the DNA and/or RNA homeostasis. The metallodrugs' forerunner, cisplatin, is exemplificative of the tremendous biological effects of nucleobase targeting, and a large body of researches to discover novel metallodrugs. In this paper, DFT approaches were employed to investigate the structure, stability and electronic properties of the complexes formed by the [Et3PAu]+ metal fragment generated by auranofin -or its derivatives- and the DNA/RNA nucleobases. Therefore, TDDFT calculations were performed to assess the viability of the spectrophotometric quantification of the [Et3PAu]+-nucleobase adducts.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
