Banca de QUALIFICAÇÃO: MICHELLE CRISTIANE MELO REIS MARTINS

Uma banca de QUALIFICAÇÃO de DOUTORADO foi cadastrada pelo programa.
DISCENTE : MICHELLE CRISTIANE MELO REIS MARTINS
DATA : 01/12/2021
HORA: 14:00
LOCAL: https://meet.google.com/esu-sstn-yim
TÍTULO:

In silico Studies of Compounds with Biological Activity Against DPP-IV and FAP-α

PÁGINAS: 20
GRANDE ÁREA: Ciências Exatas e da Terra
ÁREA: Química
SUBÁREA: Físico-Química
ESPECIALIDADE: Química Teórica
RESUMO:

The use of computational techniques for the optimization of prototype compounds has been widely explored in the development of new drug candidates to improve the pharmacokinetic, pharmacodynamic and toxicity profiles, as well as to overcome patent barriers. In this work, we used molecular modeling techniques to analyze the characteristics of DPP-IV and FAP-α, as well as a form of interaction between a group of selected compounds (ligands) with each of the biological targets under study. The DDP-IV enzyme is one of the biological targets related to glycemic control and is associated with a stimulation of the pancreas in the production of insulin, being, therefore, a target of interest for the pharmaceutical industry for the treatment of type II diabetes. Diabetes is a chronic disease that stands out for a metabolic disorder that can result from defects in the secretion and/or action of insulin, resulting in hyperglycemia and causing a series of physiological complications, especially heart disease. According to the IDA (International Diabetes Association), in 2019 the number of people with diabetes in the world reached 463 million and it is estimated that in 2045 we will have 700 million cases. In Brazil, the data reveal that the number of cases of people diagnosed with diabetes was 16.8 million in the same year. With such alarming numbers, it is necessary to discover new drugs that can improve the quality of life of these patients. Studies indicate that DPP-IV inhibitors can also act on a FAP-α, an enzyme related to tissue and tumor growth. In this work, molecular modeling methods such as CoMFA (comparative analysis of molecular interaction fields) technique and molecular docking were used to understand which characteristics of the ligands contribute most to biological activity. In addition to these analyses, the results indicated how the macromolecule-ligand interaction occurs and whether there is selectivity or duality of preference of the ligands for the DPP-IV enzyme. Once sufficient information is obtained about both targets and common intermolecular interactions with the ligands, it will be possible to more safely proportion molecular modifications to such drug candidates that can be used in the treatment of type 2 diabetes.

MEMBROS DA BANCA:
Presidente - Interno ao Programa - 149.405.258-05 - KATHIA MARIA HONORIO - USP
Membro Titular - Examinador(a) Interno ao Programa - 1766090 - MIRELA INES DE SAIRRE
Membro Titular - Examinador(a) Externo à Instituição - DANIELA GONCALES GALASSE RANDO - UNIFESP
Membro Suplente - Examinador(a) Interno ao Programa - 1544379 - ANDERSON ORZARI RIBEIRO
Membro Suplente - Examinador(a) Externo à Instituição - EMMANUELA FERREIRA DE LIMA