Banca de DEFESA: ANA CAMILA CAMPELO DE ALBUQUERQUE

Uma banca de DEFESA de DOUTORADO foi cadastrada pelo programa.
STUDENT : ANA CAMILA CAMPELO DE ALBUQUERQUE
DATE: 25/05/2023
TIME: 09:00
LOCAL: Videoconferencia
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: 124
BIG AREA: Ciências Biológicas
AREA: Bioquímica
SUMMARY:

Anabolic androgenic steroids (AAS), natural and synthetic derivatives of testosterone, are substances with both androgenic and anabolic characteristics, which are used both clinically and also by athletes for their anabolic properties. However, the anabolic effects of testosterone and its derivatives are questioned, as what is known is that they are effective in increasing performance and improving physical appearance, even with side effects that can impact health and well-being. This thesis presents two researches carried out, one related to a narrative review and the second in the field of ab initio simulation, based on principles of Quantum Mechanics. The first study exposes a narrative review through experimental studies pointing out the main effects of anabolic androgenic steroids on the cardiovascular system. The articles used for this review were published from 2010 to 2019 in the Pubmed and Scielo databases and in independent journals, after screening by title and abstract, 26 articles were selected. The results of this review confirmed that the use of anabolic steroids can cause structural and functional alterations in the cardiac musculature due to their use, through direct and/or indirect effects, which can cause and perpetuate cardiovascular diseases. The second study characterizes the binding site of AAS Testosterone, DHT and THG in complex with the androgen receptor, identifying the chemical interactions responsible for maintaining the drugreceptor complementarity and evaluating the changes that occur in these interactions, using the MFCC strategy in the light of the DFT and dielectric constant parameterizations. Our results confirm the importance of amino acid residues Asn 705, Leu707, Leu704, Leu701, Leu873, Met742, Met780, Phe764, Met745 and Thr877 for the DHT steroid. When we analyzed THG, the important residues were Arg752, Asn705, Leu873, Leu707, Leu704, Met745, Met742 and Phe764. As for the steroid Testosterone, the results confirm the importance of the amino acid residues Asn705, Gly708, Leu704, Leu701, Leu873, Met745, Met742 Met895, Met780, Phe764, Phe876, Thr877. 17 The computational method used in the second study emerges as an efficient alternative for drug development and can aid in the discovery and design of improved antiandrogen ligands with enhanced action.

COMMITTEE MEMBERS:
Interno - 2412258 - EDILSON DANTAS DA SILVA JUNIOR
Interno - 6345638 - EUDENILSON LINS DE ALBUQUERQUE
Interno - 2985070 - JONAS IVAN NOBRE OLIVEIRA
Externo à Instituição - LUIZ ANTONIO RIBEIRO JUNIOR - UnB
Presidente - 1352009 - UMBERTO LAINO FULCO
Externo à Instituição - VALDER NOGUEIRA FREIRE - UFC