Visualitza QFA_Articles per autoria "14487183-3e3a-4d1a-ac25-32463a87f8b9"
Ara mostrant els elements 1-11 d 11
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A QM/MM study of the reaction mechanism for the 3′-processing step catalyzed by HIV-1 integrase
Ruiz-Pernía, José Javier; Nahum Alves, Cláudio; Moliner, Vicent; Silla, Estanislao; Tuñón, Iñaki Elsevier (2009)Integrase (IN) is one of the three human immunodeficiency virus type 1 enzymes (HIV-1) essential for effective viral replication. This viral enzyme is involved in the integration of HIV DNA into host chromosomal DNA. In ... -
A quantum mechanic/molecular mechanic study of the wild-type and N155S mutant HIV-1 integrase complexed with diketo acid
Nahum Alves, Cláudio; Martí Forés, Sergio; Castillo, Raquel; Andres, Juan; Moliner, Vicent; Tuñón, Iñaki; Silla, Estanislao (2008)Integrase (IN) is one of the three human immunodeficiency virus type 1 (HIV-1) enzymes essential for effective viral replication. Recently, mutation studies have been reported that have shown that a certain degree of viral ... -
A Quantum Mechanics / Molecular Mechanics Study of the Protein-Ligand Interaction of two potent inhibitors of human O-GlcNAcase: PUGNAc and NAG-thiazoline
Moliner, Vicent; Nahum Alves, Cláudio; Lameira, Jerônimo; Martí Forés, Sergio; Kanaan Izquierdo, Natalia; Tuñón, Iñaki American Chemical Society (2008)O-glycoprotein 2-acetamino-2-deoxy-β-D-glucopyranosidase (O-GlcNAcase) hydrolyzes 2-acetamido-2-deoxy-β-D-glucopyranose (O-GlcNAc) residues of serine/threonine residues of modified proteins. O-GlcNAc is present in many ... -
Computational Analysis of Human OGA Structure in Complex with PUGNAc and NAG-Thiazoline Derivatives
De Alencar, Nelson Alberto N.; Sousa, Paulo Robson M.; Silva, José Rogério A.; Lameira, Jerônimo; Nahum Alves, Cláudio; Martí Forés, Sergio; Moliner, Vicent American Chemical Society (2012)The substitution of serine and threonine residues in nucleocytoplasmic proteins with 2-acetamido-2-deoxy-β-d-glucopyranose (O-GlcNAc) residues is an essential post-translational modification found in many multicellular ... -
Computational study of the mechanism of half-reactions in class 1A dihydroorotate dehydrogenase from Trypanosoma cruzi
De Farias Silva, Natália; Lameira, Jerônimo; Nahum Alves, Cláudio; Martí Forés, Sergio Royal Society of Chemistry (2013)Chagas' disease is considered to be a health problem affecting millions of people in Latin America. This disease is caused by the parasite Trypanosoma cruzi. Recently dihydroorotate dehydrogenase class 1A from Trypanosoma ... -
Crystal structure and theoretical study of IR and 1H and 13C NMR spectra of cordatin, a natural product with antiulcerogenic activity
Brasil, Davi S.B.; Nahum Alves, Cláudio; Guilhon, Gisele M.S.P.; Müller, Adolfo H.; Secco, Ricardo de S.; Peris, Gabriel; Llusar, Rosa Wiley (2008)Cordatin is a furan diterpenoid with a clerodane skeleton isolated from Croton palanostigma Klotzsch (Euphorbiaceae). This natural product shows significant antiulcerogenic activity, similar to cimetidine (Tagamet®), a ... -
Enzyme Molecular Mechanism as a Starting Point to Design New Inhibitors: A Theoretical Study of O-GlcNAcase
Lameira, Jerônimo; Nahum Alves, Cláudio; Tuñón, Iñaki; Martí Forés, Sergio; Moliner, Vicent ACS (2011-05)O-Glycoprotein 2-acetamino-2-deoxy-β-d-glucopyranosidase (O-GlcNAcase) hydrolyzes O-linked 2-acetamido-2-deoxy-β-d-glucopyranoside (O-GlcNAc) residues from post-translationally modified serine/threonine residues of ... -
Exploring the Catalytic Mechanism of the RNA Cap Modification by nsp16-nsp10 Complex of SARS-CoV-2 through a QM/MM Approach
Araújo Silva, José Rogério; Urban, Jaime; Araújo, Edson; Lameira, Jerônimo; Moliner, Vicent; Nahum Alves, Cláudio MDPI (2021-12-28)The inhibition of key enzymes that may contain the viral replication of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) have assumed central importance in drug discovery projects. Nonstructural proteins (nsps) ... -
Isolation, X-ray Crystal Structure and Theoretical Calculations of the New Compound 8-Epicordatin and Identification of others Terpenes and Steroids from the Bark and Leaves of Croton palanostigma Klotzsch
Brasil, Davi S.B.; Müller, Adolfo H.; Guilhon, Gisele M.S.P.; Nahum Alves, Cláudio; Peris, Gabriel; Llusar, Rosa; Moliner, Vicent Sociedade Brasileira de Química (2010)Phytochemical studies of the bark and leaves of Croton palanostigma Klotzsch (Euphorbiaceae) led to the isolation of a new clerodane diterpene, 8-epicordatin (2), in addition to 12-oxohardwickiic acid methyl ester (3), ... -
Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulation of Wild-Type and Seven Mutants of CpNagJ in Complex with PUGNAc
Lameira, Jerônimo; Nahum Alves, Cláudio; Moliner, Vicent; Martí Forés, Sergio; Castillo, Raquel; Tuñón, Iñaki American Chemical Society (2010)The enzyme O-glycoprotein 2-acetamino-2-deoxy-β-d-glucopyranosidase (O-GlcNAcase) is responsible for the removal of N-acetylglucosamine moieties from 2-acetamido-2-deoxy-β-d-glucopyranose (O-GlcNAc) residues of serine/threonine ... -
The catalytic mechanism of glyceraldehyde 3-phosphate dehydrogenase from Trypanosoma cruzi elucidated via the QM/MM approach
Reis, Mauro; Nahum Alves, Cláudio; Lameira, Jerônimo; Tuñón, Iñaki; Martí Forés, Sergio; Moliner, Vicent Royal Society of Chemistry (2013)Glyceraldehyde-3-phosphate dehydrogenase (GAPDH) has been identified as a key enzyme involved in glycolysis processes for energy production in the Trypanosoma cruzi parasite. This enzyme catalyses the oxidative phosphorylation ...