Banca de QUALIFICAÇÃO: ANA CAMILA CAMPELO DE ALBUQUERQUE

Uma banca de QUALIFICAÇÃO de DOUTORADO foi cadastrada pelo programa.
STUDENT : ANA CAMILA CAMPELO DE ALBUQUERQUE
DATE: 15/07/2022
TIME: 09:00
LOCAL: Videoconferência
TITLE:

BIOQUÍMICA QUÂNTICA DOS ESTEROIDES ANABOLIZANTES AGONISTAS E SEUS MECANISMOS NO SÍTIO DE LIGAÇÃO DO RECEPTOR ANDROGÊNICO

KEY WORDS:

Androgenic Anabolic steroids, Interaction energy, DFT, MFCC.

PAGES: 91
BIG AREA: Ciências Biológicas
AREA: Bioquímica
SUMMARY:

Anabolic androgenic steroids (AAS), natural testosterone hormones and their synthetic relatives, are substances with both androgenic and anabolic characteristics. Confronted with these substances, there is a lot of misinformation, but we know that they are effective in increasing performance and improving physical appearance, even having side effects that can impact on health and well-being. In this sense, our study demonstrates the energetic interaction of each of the amino acids belonging to the androgen receptor binding site, as well as evaluating the impact of affinity differences between receptor-ligands. We used computer simulation techniques based on the Density Functional Theory (DFT) and using Molecular Fractionation with Conjugated Caps (MFCC) as a methodology, the energy specificities present in the interaction between the testosterone complex, dihydrotestosterone (DHT) and tetrahydrogestrinone (THG) represented under the PDB codes: 2AM9, 2AMA and 2AMB respectively. The main objectives of this study were to obtain the energetic values of the amino acids responsible for the maintenance of AAS in its binding site; obtaining receptor residues capable of interacting with AAS through these. In addition to the interaction energy, we also calculate the distances, the bonds involved and the atomic groups involved in the process. Our results confirm the importance of amino acid residues Met742, Leu873, Met780, Phe764, Met745, Leu707, Leu704, Leu701, Thr877 and Asn 705 for the steroid DHT. When we analyzed THG the important residues were Arg752, Phe764, Met745, Met742, Leu873, Leu707, Leu704, Asn705. As for the steroid Testosterone, the results confirm the importance of the amino acid residues Phe764, Met745, Met742, Met895, Phe876, Leu873, Met780, Gly708, Leu704, Leu701, Thr877 Asn705.

COMMITTEE MEMBERS:
Presidente - 2985070 - JONAS IVAN NOBRE OLIVEIRA
Externo à Instituição - JOSÉ XAVIER DE LIMA NETO
Externa à Instituição - KATYANNA SALES BEZERRA