Search Results - "Caffarena, Ernesto"

Boosting Docking-Based Virtual Screening with Deep Learning by Pereira, Janaina Cruz, Caffarena, Ernesto Raúl, dos Santos, Cicero Nogueira

“…In this work, we propose a deep learning approach to improve docking-based virtual screening. The deep neural network that is introduced, DeepVS, uses the…”
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Structural Characterization of Heat Shock Protein 90β and Molecular Interactions with Geldanamycin and Ritonavir: A Computational Study by Lima, Carlyle Ribeiro, Antunes, Deborah, Caffarena, Ernesto, Carels, Nicolas

“…Drug repositioning is an important therapeutic strategy for treating breast cancer. Hsp90β chaperone is an attractive target for inhibiting cell progression…”
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In silico analysis of the V66M variant of human BDNF in psychiatric disorders: An approach to precision medicine by De Oliveira, Clara Carolina Silva, Pereira, Gabriel Rodrigues Coutinho, De Alcantara, Jamile Yvis Santos, Antunes, Deborah, Caffarena, Ernesto Raul, De Mesquita, Joelma Freire

“…Brain-derived neurotrophic factor (BDNF) plays an important role in neurogenesis and synapse formation. The V66M is the most prevalent BDNF mutation in humans…”
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Understanding Structure–Activity Relationships for Trypanosomal Cysteine Protease Inhibitors by Simulations and Free Energy Calculations by Santos, Lucianna H, Waldner, Birgit J, Fuchs, Julian E, Pereira, Glaécia A. N, Liedl, Klaus R, Caffarena, Ernesto R, Ferreira, Rafaela S

“…The protozoan cysteine proteases cruzain in Trypanosoma cruzi and rhodesain in Trypanosoma brucei are therapeutic targets for Chagas disease and Human African…”
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pH and non-covalent ligand binding modulate Zika virus NS2B/NS3 protease binding site residues: Discoveries from MD and constant pH MD simulations by Santos, Lucianna H., Caffarena, Ernesto R., Ferreira, Rafaela S.

“…Zika virus (ZIKV) is a global health concern and has been linked to severe neurological pathologies. Although no medication is available yet, many efforts to…”
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Computational drug design strategies applied to the modelling of human immunodeficiency virus-1 reverse transcriptase inhibitors by Helene Santos, Lucianna, Salgado Ferreira, Rafaela, Raúl Caffarena, Ernesto

“…Reverse transcriptase (RT) is a multifunctional enzyme in the human immunodeficiency virus (HIV)-1 life cycle and represents a primary target for drug…”
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Using RNA Sequence and Structure for the Prediction of Riboswitch Aptamer: A Comprehensive Review of Available Software and Tools by Antunes, Deborah, Jorge, Natasha A N, Caffarena, Ernesto R, Passetti, Fabio

“…RNA molecules are essential players in many fundamental biological processes. Prokaryotes and eukaryotes have distinct RNA classes with specific structural…”
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The role of hydrophobicity in the cold denaturation of proteins under high pressure: A study on apomyoglobin by Espinosa, Yanis R, Caffarena, Ernesto R, Grigera, J Raúl

“…An exciting debate arises when microscopic mechanisms involved in the denaturation of proteins at high pressures are explained. In particular, the issue…”
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Differences in Charge Distribution in Leishmania tarentolae Leishmanolysin Result in a Reduced Enzymatic Activity by Ennes-Vidal, Vítor, Antunes, Deborah, Poláková, Ester, Yurchenko, Vyacheslav, Oliveira, Simone S. C., Faria da Mota, Fabio, Guimaraes, Ana Carolina R., Caffarena, Ernesto R., S. Santos, André L., Branquinha, Marta H., d’Avila-Levy, Claudia M.

“…Leishmania tarentolae is a non-pathogenic trypanosomatid isolated from lizards widely used for heterologous protein expression and extensively studied to…”
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Essential dynamics of the cold denaturation: pressure and temperature effects in yeast frataxin by Espinosa, Yanis R., Grigera, J. Raúl, Caffarena, Ernesto R.

“…ABSTRACT The cold denaturation of globular proteins is a process that can be caused by increasing pressure or decreasing the temperature. Currently, the action…”
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Computational modeling of the bHLH domain of the transcription factor TWIST1 and R118C, S144R and K145E mutants by Maia, Amanda M, da Silva, João Hm, Mencalha, André L, Caffarena, Ernesto R, Abdelhay, Eliana

“…Human TWIST1 is a highly conserved member of the regulatory basic helix-loop-helix (bHLH) transcription factors. TWIST1 forms homo- or heterodimers with E-box…”
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Exploring Novel Antimalarial Compounds Targeting Plasmodium falciparum Enoyl-ACP Reductase: Computational and Experimental Insights by A R Oliveira, George, G D V Morales, Bruno, M O Sousa, Rosa, S Pereira, Soraya, Antunes, Deborah, Caffarena, Ernesto R., Zanchi, Fernando B.

“…Malaria, caused by Plasmodium protozoa with Plasmodium falciparum as the most virulent species, continues to pose significant health challenges. Despite the…”
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Gedunin Binds to Myeloid Differentiation Protein 2 and Impairs Lipopolysaccharide-Induced Toll-Like Receptor 4 Signaling in Macrophages by Borges, Perla Villani, Moret, Katelim Hottz, Maya-Monteiro, Clarissa Menezes, Souza-Silva, Franklin, Alves, Carlos Roberto, Batista, Paulo Ricardo, Caffarena, Ernesto Raúl, Pacheco, Patrícia, Henriques, Maria das Graças, Penido, Carmen

“…Recognition of bacterial lipopolysaccharide (LPS) by innate immune system is mediated by the cluster of differentiation 14/Toll-like receptor 4/myeloid…”
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Structural and molecular modeling features of P2X receptors by Alves, Luiz Anastacio, da Silva, João Herminio Martins, Ferreira, Dinarte Neto Moreira, Fidalgo-Neto, Antonio Augusto, Teixeira, Pedro Celso Nogueira, de Souza, Cristina Alves Magalhães, Caffarena, Ernesto Raúl, de Freitas, Mônica Santos

“…Currently, adenosine 5'-triphosphate (ATP) is recognized as the extracellular messenger that acts through P2 receptors. P2 receptors are divided into two…”
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Studying effects of different protonation states of His11 and His102 in ribose-5-phosphate isomerase of Trypanosoma cruzi: an example of cooperative behavior by Soares, Rafael F., Antunes, Deborah, Santos, Lucianna H. S., Rocha, Gisele Vieira, Bastos, Leonardo Soares, Guimarães, Ana Carolina R., Caffarena, Ernesto R.

“…The Trypanosoma cruzi ribose-5-phosphate isomerase B (TcRpiB) is a crucial piece in the pentose phosphate pathway and thus is a potential drug target for…”
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Toll-like Receptor 1 N248S Single-Nucleotide Polymorphism Is Associated With Leprosy Risk and Regulates Immune Activation During Mycobacterial Infection by de Sales Marques, Carolinne, Brito-de-Souza, Vânia N., Guerreiro, Luana Tatiana Albuquerque, Martins, João H., Amaral, Evaldo P., Cardoso, Cynthia C., Dias-Batista, Ida Maria Foschiani, da Silva, Weber Laurentino, Nery, José Augusto C., Medeiros, Priscila, Gigliotti, Patricia, Campanelli, Ana Paula, Virmond, Marcos, Sarno, Euzenir Nunes, Mira, Marcelo T., Lana, Francisco C. F., Caffarena, Ernesto Raúl, Pacheco, Antonio G., Pereira, Ana Carla, Moraes, Milton Ozório

“…Conflicting findings about the association between leprosy and TLR1 variants N248S and I602S have been reported. Here, we performed case-control and family…”
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RASopathy Cohort of Patients Enrolled in a Brazilian Reference Center for Rare Diseases: A Novel Familial LZTR1 Variant and Recurrent Mutations by Rabelo, Natana Chaves, Gomes, Maria Eduarda, Moraes, Isabelle de Oliveira, Pfisterer, Juliana Cantagalli, de Morais, Guilherme Loss, Antunes, Deborah, Caffarena, Ernesto Raul, Llerena, Juan, Jr, Gonzalez, Sayonara

“…Purpose: Noonan syndrome and related disorders are genetic conditions affecting 1:1000-2000 individuals. Variants causing hyperactivation of the RAS/MAPK…”
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Development of New Potential Inhibitors of β1 Integrins through In Silico Methods—Screening and Computational Validation by Vasconcelos, Disraeli, Chaves, Beatriz, Albuquerque, Aline, Andrade, Luca, Henriques, Andrielly, Sartori, Geraldo, Savino, Wilson, Caffarena, Ernesto, Martins-Da-Silva, João Herminio

“…Integrins are transmembrane receptors that play a critical role in many biological processes which can be therapeutically modulated using integrin blockers,…”
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Thiophenacetamide as a potential modulator to NF-κB: structure and dynamics study using in silico and molecular biology assays by Silva, Vanessa S., Vergara, Fatima M., Seito, Leonardo N., Antunes, Deborah, Santos, Lucianna H. S., Henriques, Maria G., Caffarena, Ernesto R.

“…Nuclear factor kappa B (NF-κB) plays critical roles in the regulation of many pathophysiological processes, including inflammation and immune responses, cell…”
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Evaluation of 7-arylaminopyrazolo[1,5-a]pyrimidines as anti-Plasmodium falciparum, antimalarial, and Pf-dihydroorotate dehydrogenase inhibitors by Azeredo, Luís Felipe S.P., Coutinho, Julia P., Jabor, Valquiria A.P., Feliciano, Patricia R., Nonato, Maria Cristina, Kaiser, Carlos R., Menezes, Carla Maria S., Hammes, Amanda S.O., Caffarena, Ernesto Raul, Hoelz, Lucas V.B., de Souza, Nicolli B., Pereira, Glaécia A.N., Cerávolo, Isabela P., Krettli, Antoniana U., Boechat, Nubia

“…Malaria remains one of the most serious global infectious diseases. An important target for antimalarial chemotherapy is the enzyme dihydroorotate…”
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