Banca de QUALIFICAÇÃO: TÁRSIS CATUNDA DE SOUZA

Uma banca de QUALIFICAÇÃO de MESTRADO foi cadastrada pelo programa.
STUDENT : TÁRSIS CATUNDA DE SOUZA
DATE: 30/07/2025
TIME: 14:00
LOCAL: https://meet.google.com/eto-rwfs-der
TITLE:

Topological Analysis of Non-Covalent Interactions Between Neurotransmitters and Platinum Complexes: A DFT-Based Study

PAGES: 41
BIG AREA: Ciências Exatas e da Terra
AREA: Química
SUBÁREA: Físico-Química
SPECIALTY: Química Teórica
SUMMARY:

This study investigates the formation of molecular clusters between the neurotransmitters dopamine, acetylcholine and norepinephrine with two types of metal clusters: the platinum cluster Pt₃ and a cluster derived from cisplatin. The choice of these systems is fundamental to the biomedical relevance of the neurotransmitters involved and to the potential of metal clusters, especially those based on platinum, in supramolecular interactions with biomolecules. This investigation aims to contribute to the understanding of the mechanisms of molecular recognition and interaction between metals and neurotransmitters, with possible implications for therapeutic applications and the development of new bioactive agents. A combination of theoretical methodologies was employed, including chemical descriptor analysis, solvation models, frontier molecular orbital (FMO) theory, molecular electrostatic potential (MEP) mapping, and wave function-based tools. The thermodynamic data indicate that the interactions are spontaneous, endothermic, and exhibit thermodynamic organization, suggesting specific and directional binding. Among the six complexes analyzed, the DOP-Pt₃ and NOR-Pt₃ complexes in the gas phase showed the most favorable adsorption energies. MEP results revealed favorable interaction sites for both clusters, especially in aqueous environments. The DOP-cisplatin complex exhibited the lowest HOMO-LUMO energy gap, indicating greater chemical reactivity. Non-covalent interaction (NCI) analysis highlighted significant van der Waals and non-covalent interactions across various regions of the complexes. Additionally, ELF and LOL analyses provided insights into electron localization and delocalization, as well as nucleophilic and electrophilic tendencies. Topological basin analysis quantitatively revealed the electronic populations involved in these interactions. Overall, these findings contribute to a deeper understanding of neurotransmitter–metal cluster interactions and may support future research in biomedical applications and drug development.

COMMITTEE MEMBERS:
Presidente - Interno ao Programa - 1544394 - PAULA HOMEM DE MELLO
Membro Titular - Examinador(a) Interno ao Programa - 3323134 - LUIZ DUARTE RAMOS
Membro Titular - Examinador(a) Externo à Instituição - ITALO CURVELO DOS ANJOS
Membro Suplente - Examinador(a) Interno ao Programa - 1544403 - MAURICIO DOMINGUES COUTINHO NETO