Banca de QUALIFICAÇÃO: JANILSON LIMA SOUZA
Uma banca de QUALIFICAÇÃO de DOUTORADO foi cadastrada pelo programa.DISCENTE: JANILSON LIMA SOUZA
DATA: 29/09/2023
HORA: 14:00
LOCAL: Auditório da Pós-Graduação do PPGQ
TÍTULO: Dinâmica Molecular e Ancoragem Molecular utilizada para identificação de moléculas bioativas contra doenças virais
PALAVRAS-CHAVES: Mpro, In silico, SARS-COV-2, Produtos naturais
PÁGINAS: 90
GRANDE ÁREA: Ciências Exatas e da Terra
ÁREA: Química
SUBÁREA: Físico-Química
ESPECIALIDADE: Química Teórica
RESUMO:
COVID-19 is a disease that has caused the death of millions of people around the world since the beginning of 2019. Currently, several vaccines have been developed to prevent this disease, but there are still no records of drugs for a treatment specific and effective. The proposal for a drug for COVID-19 is of extreme scientific interest given that the vaccine is only preventive and does not apply to cases of people affected by the active disease. Natural products are an important source of research in the development of new drugs. Buriti (Mauritia flexuosa L.) is a common plant in the American continent, mainly in the Amazon region. The oil extracted from the fruit of this plant has a chemical composition with possible pharmacological applications. In this work, the enzymatic inhibitor potential of several compounds present in buriti oil in relation to the SARS-Cov-2 Mpro protease was investigated in silico methods, docking simulations and molecular dynamics. The main results point to considerable enzyme inhibitory activity for the ligands 13-cis-β-carotene (ΔG Lig. = -9.88Kcal mol−1) and 9-cis -β-carotene (ΔG Lig. = -9.17Kcal mol−1), these interacted with the target active site for a long period of time (6-30 ns). These results open the way for new in vitro and in vivo investigations in the search for a cure for the disease.
MEMBROS DA BANCA:
Presidente - 778.751.253-91 - FRANCISCO DAS CHAGAS ALVES LIMA - UESPI
Externo à Instituição - JEFFERSON ALMEIDA ROCHA - UFMA
Externo à Instituição - MOACYR COMAR JUNIOR - UFU
Externo à Instituição - RICARDO MARTINS RAMOS - IFPI