Banca de QUALIFICAÇÃO: ALLAN NUNES COSTA

Uma banca de QUALIFICAÇÃO de DOUTORADO foi cadastrada pelo programa.
DISCENTE: ALLAN NUNES COSTA
DATA: 12/11/2019
HORA: 08:00
LOCAL: Auditório do Prédio da Pós-Graduação em Química
TÍTULO: Quantum Chemical Study, Molecular Docking, Molecular Dynamics and ADMET Prediction of the Seed Extract Molecules of the Amburana cearesis with possible larvicidal properties against Aedes aegypti
PALAVRAS-CHAVES: Aedes aegypti, zika virus, DFT calculation, ADMET
PÁGINAS: 21
GRANDE ÁREA: Ciências Exatas e da Terra
ÁREA: Química
SUBÁREA: Físico-Química
ESPECIALIDADE: Química Teórica
RESUMO:

The vectors of the genus Aedes are responsible for the transmission of the virus that causes yellow fever, dengue, chikungunya and zika virus. Studies with Aedes aegypti larvae have identified AeSCP2L2 protein (Sterol Carrier protein 2 like 2 from Aedes aegypti) that has lipid transport function and its inactivation causes its mortality. Research has shown that Amburana cearensis seed extract is Aedes aegypti larvicide. The objective was to study theoretically the molecules of Amburana cearensis seed extract and their interactions with AeSCP2L2. Properties such as Electronegativity, Global Hardness, Electrophilicity, Electrodonating Power, Electroaccepting Power, Net Electrophilicity, Molar Volume, Dipole Moment, Polarizability were obtained with the B3LYP hybrid functional combined with 6-311+G(d, p). LogP partition coefficients, LogS water solubility and interactions with CYP protein were also calculated. The molecules u1 (β-Amyrin), u2 (Campesterol), u13 (γ-Sitosterol) and u14 (Stigmasterol) showed the best potential for larvicidal agents.

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