Search Results - "Sartori, Geraldo"

Optimization of Resveratrol Used as a Scaffold to Design Histone Deacetylase (HDAC-1 and HDAC-2) Inhibitors by Urias, Beatriz Silva, Pavan, Aline Renata, Albuquerque, Gabriela Ribeiro, Prokopczyk, Igor Muccilo, Alves, Tânia Mara Ferreira, de Melo, Thais Regina Ferreira, Sartori, Geraldo Rodrigues, da Silva, João Hermínio Martins, Chin, Chung Man, Santos, Jean Leandro Dos

“…Histone deacetylases (HDAC) are epigenetic enzymes responsible for repressing gene expression through the deacetylation of histone lysine residues. Therefore,…”
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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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Ligand-induced conformational selection predicts the selectivity of cysteine protease inhibitors by Sartori, Geraldo Rodrigues, Leitão, Andrei, Montanari, Carlos A, Laughton, Charles A

“…Cruzain, a cysteine protease of Trypanosoma cruzi, is a validated target for the treatment of Chagas disease. Due to its high similarity in three-dimensional…”
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Guidelines To Predict Binding Poses of Antibody–Integrin Complexes by Chaves, Beatriz, Sartori, Geraldo R, Vasconcelos, Disraeli C. A, Savino, Wilson, Caffarena, Ernesto R, Cotta-de-Almeida, Vinícius, da Silva, João H. M

“…Integrins are cell adhesion receptors that transmit bidirectional signals across the plasma membrane. They are noncovalently linked heterodimeric molecules…”
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Immunoinformatics-guided design of a multi-valent vaccine against Rotavirus and Norovirus (ChRNV22) by de Oliveira Matos, Amanda, Vilela Rodrigues, Thaís Cristina, Tiwari, Sandeep, dos Santos Dantas, Pedro Henrique, Sartori, Geraldo Rodrigues, de Carvalho Azevedo, Vasco Ariston, Martins Da Silva, João Herminio, de Castro Soares, Siomar, Silva-Sales, Marcelle, Sales-Campos, Helioswilton

“…Rotavirus (RV) and Norovirus (NV) are the main viral etiologic agents of acute gastroenteritis (AG), a serious pediatric condition associated with significant…”
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Comparative Analysis of Electrostatic Models for Ligand Docking by Sartori, Geraldo Rodrigues, Nascimento, Alessandro S

“…The precise modeling of molecular interactions remains an important goal among molecular modeling techniques. Some of the challenges in the field include the…”
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Integration of methods in cheminformatics and biocalorimetry for the design of trypanosomatid enzyme inhibitors by Prokopczyk, Igor M, Ribeiro, Jean F R, Sartori, Geraldo R, Sesti-Costa, Renata, Silva, João S, Freitas, Renato F, Leitão, Andrei, Montanari, Carlos A

“…The enzyme gapdh, which acts in the glycolytic pathway, is seen as a potential target for pharmaceutical intervention of chagas disease. Herein, we report the…”
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The influence of hydrogen bonding on partition coefficients by Borges, Nádia Melo, Kenny, Peter W., Montanari, Carlos A., Prokopczyk, Igor M., Ribeiro, Jean F. R., Rocha, Josmar R., Sartori, Geraldo Rodrigues

“…This Perspective explores how consideration of hydrogen bonding can be used to both predict and better understand partition coefficients. It is shown how…”
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The CDR3 region as the major driver of TREM-1 interaction with its ligands, an in silico characterization by de Oliveira Matos, Amanda, dos Santos Dantas, Pedro Henrique, Colmenares, Mike Telemaco Contreras, Sartori, Geraldo Rodrigues, Silva-Sales, Marcelle, Da Silva, João Herminio Martins, Neves, Bruno Junior, Andrade, Carolina Horta, Sales-Campos, Helioswilton

“…The triggering receptor expressed on myeloid cells-1 (TREM-1) is a pattern recognition receptor heavily investigated in infectious and non-infectious diseases…”
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Polymorphisms in plastoquinol oxidase (PTOX) from Arabidopsis accessions indicate SNP-induced structural variants associated with altitude and rainfall by Thiers, Karine Leitão Lima, da Silva, João Hermínio Martins, Sartori, Geraldo Rodrigues, dos Santos, Clesivan Pereira, Saraiva, Kátia Daniella da Cruz, Roque, André Luiz Maia, Arnholdt-Schmitt, Birgit, Costa, José Hélio

“…Plant plastoquinol oxidase (PTOX) is a chloroplast oxidoreductase involved in carotenoid biosynthesis, chlororespiration, and response to environmental…”
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Similarity search combined with docking and molecular dynamics for novel hAChE inhibitor scaffolds by Borges, Nadia Melo, Sartori, Geraldo Rodrigues, Ribeiro, Jean F. R., Rocha, Josmar R., Martins, João B. L., Montanari, Carlos A., Gargano, Ricardo

“…The main purpose of this study was to address the performance of virtual screening methods based on ligands and the protein structure of acetylcholinesterase…”
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In silico mapping of the dynamic interactions and structure-activity relationship of flavonoid compounds against the immune checkpoint programmed-cell death 1 pathway by Sartori, Geraldo Rodrigues, Albuquerque, Aline de Oliveira, Santos-Costa, Andrielly Henriques, Andrade, Luca Milério, Almeida, Diego da Silva, Gaieta, Eduardo Menezes, Sampaio, Jean Vieira, Albuquerque, Vitória Taiana de Melo Lima, Martins Da Silva, João Hermínio

“…Flavonoids are a class of natural products widely available in medicinal and dietary plants. Their pharmacological use has shown the potential to reduce the…”
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Small-angle X-ray scattering and structural modeling of full-length: cellobiohydrolase I from Trichoderma harzianum by Lima, Leonardo H. F., Serpa, Viviane I., Rosseto, Flávio R., Sartori, Geraldo Rodrigues, de Oliveira Neto, Mario, Martínez, Leandro, Polikarpov, Igor

“…Cellobiohydrolases hydrolyze cellulose releasing cellobiose units. They are very important for a number of biotechnological applications, such as, for example,…”
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Hydrogen Bond Basicity Prediction for Medicinal Chemistry Design by Kenny, Peter W, Montanari, Carlos A, Prokopczyk, Igor M, Ribeiro, Jean F. R, Sartori, Geraldo Rodrigues

“…Hydrogen bonding is discussed in the context of medicinal chemistry design. Minimized molecular electrostatic potential (V min) is shown to be an effective…”
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Investigation of Unprecedented Sites and Proposition of New Ligands for Programmed Cell Death Protein I through Molecular Dynamics with Probes and Virtual Screening by Andrade, Luca, Albuquerque, Aline, Santos-Costa, Andrielly, Vasconcelos, Disraeli, Savino, Wilson, Sartori, Geraldo Rodrigues, Martins Da Silva, João Herminio

“…Cancer immunotherapy has attracted increasing attention over the last few years. Programmed cell death protein 1 (PD-1) promotes self-tolerance and inhibits…”
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Computationally-obtained structural insights into the molecular interactions between Pidilizumab and binding partners DLL1 and PD-1 by Albuquerque, Aline de Oliveira, da Silva Junior, Haroldo Cid, Sartori, Geraldo Rodrigues, Martins da Silva, João Hermínio

“…Pidilizumab is a monoclonal antibody tested against several types of malignancies, such as lymphoma and metastatic melanoma, showing promising results. In…”
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Discovery of New Zika Protease and Polymerase Inhibitors through the Open Science Collaboration Project OpenZika by Mottin, Melina, de Paula Sousa, Bruna Katiele, de Moraes Roso Mesquita, Nathalya Cristina, de Oliveira, Ketllyn Irene Zagato, Noske, Gabriela Dias, Sartori, Geraldo Rodrigues, de Oliveira Albuquerque, Aline, Urbina, Fabio, Puhl, Ana C., Moreira-Filho, José Teófilo, Souza, Guilherme E., Guido, Rafael V. C., Muratov, Eugene, Neves, Bruno Junior, Martins da Silva, João Hermínio, Clark, Alex E., Siqueira-Neto, Jair L., Perryman, Alexander L., Oliva, Glaucius, Ekins, Sean, Andrade, Carolina Horta

“…The Zika virus (ZIKV) is a neurotropic arbovirus considered a global threat to public health. Although there have been several efforts in drug discovery…”
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Highly predictive hologram QSAR models of nitrile-containing cruzain inhibitors by Silva, Daniel Gedder, Rocha, Josmar Rodrigues, Sartori, Geraldo Rodrigues, Montanari, Carlos Alberto

“…The HQSAR, molecular docking, and ROCS were applied to a data-set of 57 cruzain inhibitors. The best HQSAR model (q 2  = .70, r 2  = .95,  = .62,  = .09 and…”
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Leveraging the cruzain S3 subsite to increase affinity for reversible covalent inhibitors by Cianni, Lorenzo, Sartori, Geraldo, Rosini, Fabiana, De Vita, Daniela, Pires, Gabriel, Lopes, Bianca Rebelo, Leitão, Andrei, Burtoloso, Antonio C.B., Montanari, Carlos A.

“…[Display omitted] •Little is known about the S3 subsite interaction between inhibitors and cruzain.•New cruzain inhibitors were designed to probe the S3…”
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Automated molecule editing in molecular design by Kenny, Peter W., Montanari, Carlos A., Prokopczyk, Igor M., Sala, Fernanda A., Sartori, Geraldo Rodrigues

“…The ability to modify chemical structures in an automated and controlled manner is useful in molecular design. This Perspective introduces the MUDO molecule…”
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