Banca de DEFESA: TÁRSIS CATUNDA DE SOUZA

Uma banca de DEFESA de MESTRADO foi cadastrada pelo programa.
STUDENT : TÁRSIS CATUNDA DE SOUZA
Date: 23/03/2026
TIME: 14:00
LOCAL: https://conferenciaweb.rnp.br/webconf/paula-38
TITLE:

Theoretical Study about the Interaction of Cisplatin and Platinum Nanoclusters with Neurotransmitters.

PAGES: 75
BIG AREA: Ciências Exatas e da Terra
AREA: Química
SUBÁREA: Físico-Química
SPECIALTY: Química Teórica
SUMMARY:

Platinum complexes, notably cisplatin, constitute a fundamental class of antitumor drugs that act by binding to nuclear DNA, thereby inducing the death of cancerous cells. Despite their efficacy, clinical use is limited by serious side effects in healthy tissues, including nephrotoxicity and neurotoxicity, as well as tumor resistance. Evidence suggests that interactions with other biomolecules besides DNA influence the toxicity and behavior of these drugs, making the study of interactions between platinum complexes and essential neurotransmitters, such as acetylcholine, norepinephrine, and dopamine. In this context, this work investigates cisplatin and the trimeric platinum cluster (Pt3) — a computational model for nanoparticle properties. Using theoretical approaches, the study seeks to understand the electronic and geometric nature of these interactions, aiming to provide theoretical support for the development of compounds with lower toxicity to the nervous system and to elucidate the molecular mechanisms behind the observed adverse effects. Results from molecular docking simulations revealed that the proposed platinum complex exhibits a significantly higher thermodynamic affinity for the active site of Acetylcholinesterase (AChE) than the natural substrate, acetylcholine (-120 kcal/mol versus -88 kcal/mol). This high affinity is supported by a robust network of hydrogen bonds with key residues of the catalytic triad (Ser 203 and His 447), indicating an effective competitive inhibition mechanism that blocks neurotransmitter hydrolysis. Consequently, the study presents dual implications: in addition to contributing to understanding neurotoxicity, the compound demonstrates promising potential to increase synaptic availability of acetylcholine.

 

COMMITTEE MEMBERS:
Presidente - Interno ao Programa - 1544394 - PAULA HOMEM DE MELLO
Membro Titular - Examinador(a) Interno ao Programa - 3501735 - VITOR HUGO PASCHOAL
Membro Titular - Examinador(a) Externo à Instituição - RENATO DIAS DA CUNHA - Marseille
Membro Suplente - Examinador(a) Interno ao Programa - ***.405.258-** - KATHIA MARIA HONORIO - USP
Membro Suplente - Examinador(a) Externo à Instituição - JHONATHAN ROSA DE SOUZA - UNIBARCELONA