2022-07-052022-07-052019-03-29CUNHA, Karoline Leite. Usando a dinâmica molecular para avaliar o impacto que as mutações na protease do HIV-1 produzem na interação da proteína com o antirretroviral darunavir. Orientador: Carlos Augusto Lima Barros. 2019. 66 f. Dissertação (Mestrado em Química Medicinal e Modelagem Molecular) - Instituto de Ciências da Saúde, Universidade Federal do Pará, Belém, 2019. Disponível em: http://repositorio.ufpa.br:8080/jspui/handle/2011/14493. Acesso em:.https://repositorio.ufpa.br/handle/2011/14493The emergence of drug-resistant strains used in antiretroviral therapy grows alarmingly on a global scale. Antiretrovirals used in the treatment of first and second line HIV are the ones that most have case reports of resistant strains. Protease inhibitors are a class of antiretroviral drugs that play a key role in AIDS treatment regimens. In addition to the emergence of resistance to IPs used in the usual treatment regimens, Darunavir, a protease inhibitor used in therapeutic rescue treatment, is already reported in patients who already have failed initial treatment and proven resistance. The aim of this work is to evaluate, identify and quantify HIV-1 3UCB protease mutations, as well as to evaluate, through molecular dynamics simulations, the impact that mutations produce on the interaction of 3UCB and its darunavir ligand when compared to the native HIV-1 protease 4LL3 complexed to the same linker.The results obtained in this study showed that the 3UCB multi-resistant HIV-1 protease had a slightly more stable binding profile than the native HIV-1 protease complex 4LL3, with binding free energy results -68.77 and -64.62 kcal / mol, respectively.Acesso AbertoAttribution-NonCommercial-NoDerivs 3.0 Brazilhttp://creativecommons.org/licenses/by-nc-nd/3.0/br/HIVDarunavirProteaseMutaçõesModelagem molecularMutationsMolecular modelingDissertaçãoCNPQ::CIENCIAS DA SAUDE::FARMACIA::QUIMICA MODULARMODELAGEM MOLECULAR E SIMULAÇÃO COMPUTACIONAL DE SISTEMAS BIOMOLECULARESMODELAGEM MOLECULAR