Fulco, Umberto LainoNunes, Ana Camila Campelo de Albuquerque2023-07-182023-07-182023-05-25NUNES, Ana Camila Campelo de Albuquerque. Os efeitos indiscriminados dos esteroides anabolizantes androgênicos no sistema cardiovascular e sua análise por bioquímica quântica. Orientador: Umberto Laino Fulco. 2023. 150f. Tese (Doutorado em Bioquímica e Biologia Molecular) - Centro de Biociências, Universidade Federal do Rio Grande do Norte, Natal, 2023.https://repositorio.ufrn.br/handle/123456789/53572Anabolic androgenic steroids (AAA), natural and synthetic derivatives of testosterone, are substances with both androgenic and anabolic characteristics, which are used both clinically and 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 AAA Testosterone, DHT (Dihydrotestosterone) and THG (Tetrahydrogestrinone) in complex with the androgen receptor, identifying the chemical interactions responsible for maintaining the drug-receptor complementarity and evaluating the changes that occur in these interactions, using the MFCC strategy in light of the DFT and parameterizations of dielectric constants. 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. 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 antiandrogenic ligands.Acesso AbertoEsteroides androgênicos anabolizantesEnergia de interaçãoDFTMFCCdoctoralThesisCNPQ::CIENCIAS BIOLOGICAS