Banca de QUALIFICAÇÃO: MARIA CAROLINE BARBOSA DA SILVA

Uma banca de QUALIFICAÇÃO de MESTRADO foi cadastrada pelo programa.
STUDENT : MARIA CAROLINE BARBOSA DA SILVA
DATE: 25/04/2024
TIME: 14:00
LOCAL: Labin 2 do Campus Rondon
TITLE:

ALTERAÇÕES CONFORMACIONAIS E INIBIÇÃO ALOSTÉRICA DAS PROTEÍNAS 70 DE CHOQUE TÉRMICO INDUZÍVEL POR ESTRESSE (Hsp70) E CONSTITUTIVA (Hsc70) PELO INIBIDOR VER-155008

KEY WORDS:

Hsp70; Protein Synthesis Inhibitors; Molecular Coupling Simulation.

PAGES: 40
BIG AREA: Ciências Biológicas
AREA: Biotecnologia
SUMMARY:

Human stress-inducible heat shock protein 70 (Hsp70, also known as Hsp72 or HspA1A) has emerged as an interesting molecular target for cancer therapy due to its critical roles in cellular protection and protein folding. In the context of cancer, Hsp70 plays an essential role in promoting the survival and proliferation of cancer cells. Several strategies have been developed to target Hsp70 in cancer therapy by inhibiting or modulating Hsp70 activity or the Hsp70 protein-protein interaction network. Previous studies have reported the mode of action of VER-155008, a small molecule that acts as an inhibitor of Hsp70 in cancer cell lines. Therefore, the objective of this work is to investigate the selectivity and affinity binding between the inhibitor VER-155008 and the Hsp70 and Hsc70 proteins. To achieve the research objective, consensual molecular docking and structural alignment of the inhibitor at the protein binding site will be carried out, where this protocol provides a more accurate estimate of the ligand binding poses. Furthermore, molecular dynamics simulations of Hsp70 and Hsc70 structures will be carried out, with the purpose of analyzing allosteric conformational changes and intermolecular interactions when complexed with the inhibitor. Finally, for the analysis of free energy in these bonds, specific free binding energy calculations will be carried out, being calculated computationally using the Poisson Boltzmann surface area continuous solvation molecular mechanics method in the Amber package.

COMMITTEE MEMBERS:
Presidente - 1770373 - PAULO SERGIO TAUBE JUNIOR
Externo ao Programa - 1558065 - SERGIO ANTONIO DE SOUZA FARIAS - UFOPAExterna ao Programa - 2140991 - KHAYTH MARRONNY RABELO NAGATA - UFOPAExterno ao Programa - 1018664 - KAUE SANTANA DA COSTA - UFOPA