Details

Autor(en) / Beteiligte

• Arbia, Yassamina
• Abtouche, Soraya
• Dahmane, Mohamed
• Brahimi, Meziane

Titel

New Au(III)- and Fe(III)-based complexes of bio-pharmacological interest: DFT and in silico studies

Ist Teil von

• Theoretical chemistry accounts, 2023, Vol.142 (1), Article 4

Ort / Verlag

Berlin/Heidelberg: Springer Berlin Heidelberg

Erscheinungsjahr

2023

Quelle

SpringerLink

Beschreibungen/Notizen

• Many researchers have tried to overcome the limitations of clinical Cis-platin, which has led to several generations of platinum-based drugs that are derived from the Cis-platin matrix with a large number of molecules, but only five complexes have been approved. These include five cornerstone drugs in modern platinum-based chemotherapy, namely carboplatin, oxaliplatin, nedaplatin, heptaplatin and albaloplatin. These latest generations of platinum-based drugs are rather important in chemotherapy, as they are often involved in the treatment of different types of cancer. Their use remains hampered by their severe toxicity, resistance to tumor cells, poor oral bioavailability as well as the repair of the resulting adducts, and the failure of the apoptotic pathways. It is obvious that different strategies are needed. To understand the structural, electronic, and spectroscopic properties of new Au(III)-based complexes, a theoretical study at the density functional theory is undertaken in this work using different functional and basis sets. If a correlation is found between the various descriptors and the anti-cancer activity, it would probably indicate a better solution to substitute Au(III) with Fe(III), which is commonly used in the manufacturing of drugs, for its attractive cost.