Search Results - "Jesus Chaves Neto, Antonio Maia"

Interactions of Co, Cu, and non-metal phthalocyanines with external structures of SARS-CoV-2 using docking and molecular dynamics by Alencar, Wilson Luna Machado, da Silva Arouche, Tiago, Neto, Abel Ferreira Gomes, de Castro Ramalho, Teodorico, de Carvalho Júnior, Raul Nunes, de Jesus Chaves Neto, Antonio Maia

“…The new coronavirus, SARS-CoV-2, caused the COVID-19 pandemic, characterized by its high rate of contamination, propagation capacity, and lethality rate. In…”
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Molecular interactions of the Omicron, Kappa, and Delta SARS-CoV-2 spike proteins with quantum dots of graphene oxide by da Silva Arouche, Tiago, Lobato, Julio Cesar Mendes, dos Santos Borges, Rosivaldo, de Oliveira, Mozaniel Santana, de Jesus Chaves Neto, Antonio Maia

“…Context The Omicron, Kappa, and Delta variants are different strains of the SARS-CoV-2 virus. Graphene oxide quantum dots (GOQDs) represent a burgeoning class…”
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Publisher Correction: Interactions of Co, Cu, and non-metal phthalocyanines with external structures of SARS-CoV-2 using docking and molecular dynamics by Alencar, Wilson Luna Machado, da Silva Arouche, Tiago, Neto, Abel Ferreira Gomes, de Castro Ramalho, Teodorico, de Carvalho Júnior, Raul Nunes, de Jesus Chaves Neto, Antonio Maia

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Combined application of DP4+ and ANN‐PRA to determine the relative configuration of natural products: The alpha‐bisabol case study by Santos, Fernando Martins, Silva Mota, Gunar Vingre, Martorano, Lucas Haidar, Albuquerque, Ana Carolina Ferreira, Silva, Claudinei Alves, Silva, Adalberto Manoel, Jesus Chaves Neto, Antônio Maia, Valverde, Alessandra Leda, Cardoso, Evani Ferreira, Costa, Fabio Luiz Paranhos

“…The combination of computational methods and experimental data from Nuclear Magnetic Resonance (NMR) is a considerably valuable tool in the elucidation of new…”
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Phytochemical profile, antioxidant activity, inhibition of acetylcholinesterase and interaction mechanism of the major components of the Piper divaricatum essential oil obtained by supercritical CO2 by de Oliveira, Mozaniel Santana, da Cruz, Jorddy Neves, Gomes Silva, Sebastião, da Costa, Wanessa Almeida, de Sousa, Sérgio Henrique Brabo, Bezerra, Fernanda Wariss Figueiredo, Teixeira, Edinaldo, da Silva, Nayara Janaína Neves, de Aguiar Andrade, Eloisa Helena, de Jesus Chaves Neto, Antonio Maia, de Carvalho, Raul Nunes

“…[Display omitted] •The highest oil mass yields (7.40% ± 0.08) were obtained with supercritical CO2.•The methyl eugenol was the compound found in higher…”
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Density functional theory for the thermodynamic gas-phase investigation of butanol biofuel and its isomers mixed with gasoline and ethanol by Martins, Marcelo Gonçalves, da Silva Arouche, Tiago, Neto, Abel Ferreira Gomes, da Cruz, Jorddy Neves, da Costa, Fabio Luiz Paranhos, Fernandes, Lindemberg Lima, de Carvalho Junior, Raul Nunes, da Silva Costa, José Francisco, de Jesus Chaves Neto, Antonio Maia

“…Herein, we present the results of our study on the thermodynamic properties of the isomers of butanol ( n -butanol, 2-butanol, i-butanol, and t -butanol) to…”
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Chemical profile of Lippia thymoides, evaluation of the acetylcholinesterase inhibitory activity of its essential oil, and molecular docking and molecular dynamics simulations by Silva, Sebastião Gomes, da Costa, Renato Araújo, de Oliveira, Mozaniel Santana, da Cruz, Jorddy Neves, Figueiredo, Pablo Luis B, Brasil, Davi do Socorro Barros, Nascimento, Lidiane Diniz, Chaves Neto, Antônio Maia de Jesus, de Carvalho Junior, Raul Nunes, Andrade, Eloisa Helena de Aguiar

“…The essential oils of the fresh and dry flowers, leaves, branches, and roots of Lippia thymoides were obtained by hydrodistillation and analyzed using gas…”
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Cover Picture: DFT Study of L‐Cysteine Fragmentation Route using a Novel Protocol (ChemistrySelect 2/2020) by Oliveira, Carlos Xavier, Mocellin, Alexandra, Menezes de Souza Lima, Fabio, Jesus Chaves Neto, Antonio Maia, Lima Azevedo, David

“…The picture shows five lowest energy conformers of L‐cysteine amino acid (cys01 to cys05, in neutral form and as cations, with cys03 in highlight being the…”
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DFT Study of L‐Cysteine Fragmentation Route using a Novel Protocol by Oliveira, Carlos Xavier, Mocellin, Alexandra, Menezes de Souza Lima, Fabio, Jesus Chaves Neto, Antonio Maia, Lima Azevedo, David

“…The analysis of amino acid fragmentation is promising in the search for living organisms in other planets, which could be investigated by just scanning for…”
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Exploring the Potential of Myrcia Genus Essential Oils: A Review of Biological Activities and Recent Advances by Dos Santos, Eliza de Jesus Barros, Bezerra, Fernanda Wariss Figueiredo, da Silva, Luiz Renan Ramos, da Silva, Marcilene Paiva, Ferreira, Oberdan Oliveira, da Silva Martins, Luiza Helena, de Jesus Chaves-Neto, Antônio Maia, de Santana Botelho, Anderson, Kumar, Ravendra, Bargali, Pooja, do Socorro de Souza Vilhena, Karyme, de Aguiar Andrade, Eloisa Helena, de Oliveira, Mozaniel Santana

“…The present study provides a comprehensive analysis of the chemical composition of essential oils from species of the genus and their applications. The…”
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Effect of chitosan/albendazole nanocarriers’ solvation by molecular dynamics by da Silva Costa, Ana Carolina, Carvalho, Saulo Cardoso, de Farias Silva, Natália, do Nascimento-Júnior, Antônio Edilson Sousa, Cruz, Jorddy Neves, de Jesus Chaves Neto, Antônio Maia, do Socorro Barros Brasil, Davi, Silva-Júnior, José Otávio Carréra, Ribeiro-Costa, Roseane Maria

“…Molecular dynamics (MD) simulations of chitosan (CS) and albendazole (ABZ) were performed in the presence (BW 1 BW 2 and BW 3 ) and absence ( B 1 , B 2 and B 3…”
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Sugar moiety has a synergistic effect on hydroxylated xanthone for better antioxidant activity of mangiferin by da Veiga, Andrex Augusto Silva, de Jesus Chaves Neto, Antonio Maia, da Silva, Albérico Borges Ferreira, Herculano, Anderson Manoel, Oliveira, Karen Renata Matos, dos Santos Borges, Rosivaldo

“…The structure–antioxidant relationship of mangiferin was elucidated by means of quantum chemistry calculations. The density functional theory level of theory…”
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Chemical Composition, Antimicrobial Properties of Siparuna guianensis Essential Oil and a Molecular Docking and Dynamics Molecular Study of its Major Chemical Constituent by Santana de Oliveira, Mozaniel, da Cruz, Jorddy Neves, Almeida da Costa, Wanessa, Silva, Sebastião Gomes, Brito, Mileide da Paz, de Menezes, Sílvio Augusto Fernandes, de Jesus Chaves Neto, Antônio Maia, de Aguiar Andrade, Eloisa Helena, de Carvalho Junior, Raul Nunes

“…The essential oil of was obtained by hydrodistillation. The identification of the chemical compounds was performed by gas chromatography coupled with mass…”
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A Combined Molecular Docking and Density Functional Theory Nuclear Magnetic Resonance Study of Trans-Dehydrocrotonin Interacting with COVID-19 Main Protease and Severe Acute Respiratory Syndrome Coronavirus 2 3C-Like Protease by Cardoso, Evani Ferreira, Giacomello, Thaís Forest, Rocha de Oliveira, Leandro Leal, da Silva, Tiago Arouche, de Jesus Chaves Neto, Antonio Maia, Da Silva Mota, Gunar Vingre, Souza Siqueira, Marcelo Ricardo, Paranhos Costa, Fabio Luiz

“…For the development of drugs that treat SARS-CoV-2, the fastest way is to find potential molecules from drugs already on the market. Unfortunately, there is…”
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Molecular Docking of Azithromycin, Ritonavir, Lopinavir, Oseltamivir, Ivermectin and Heparin Interacting with Coronavirus Disease 2019 Main and Severe Acute Respiratory Syndrome Coronavirus-2 3C-Like Proteases by Arouche, Tiago da Silva, Martins, Anderson Yuri, Ramalho, Teodorico de Castro, Júnior, Raul Nunes Carvalho, Costa, Fabio Luiz Paranhos, Filho, Tarciso Silva de Andrade, Neto, Antonio Maia Jesus Chaves

“…In the current pandemic situation raised due to COVID-19, drug reuse is emerging as the first line of treatment. The viral agent that causes this highly…”
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Interactions between carbon nanotubes and external structures of SARS-CoV-2 using molecular docking and molecular dynamics by Lobato, Júlio Cesar Mendes, Arouche, Tiago da Silva, Nero, Jordan Del, Filho, TarcisoAndrade, Borges, Rosivaldo dos Santos, Neto, Antonio Maia de Jesus Chaves

“…•Thisresearch that there is a good chance of a relationship between these anchoring results and the effectiveness of Mycobacterium tuberculosis treatment.•The…”
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SARS-CoV-2 external structures interacting with nanospheres using docking and molecular dynamics by Martins da Silva, Anderson Yuri, Arouche, Tiago da Silva, Siqueira, Marcelo Ricardo Souza, Ramalho, Teodorico Castro, de Faria, Lenio Jose Guerreiro, Gester, Rodrigo do Monte, Carvalho Junior, Raul Nunes de, Santana de Oliveira, Mozaniel, Neto, Antonio Maia de Jesus Chaves

“…Coronavirus is caused by the SARS-CoV-2 virus has shown rapid proliferation and scarcity of treatments with proven effectiveness. In this way, we simulated the…”
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Dinâmica molecular do nanotubo de carbono com os agrotóxicos fipronil e glifosato by Gomes, Letícia Kamille Vidal, Gomes, Lívia Helena Vidal, Amaral, Jhosefy Conde Martins, Vidal, Patrícia Pereira, Gomes, Igor Thiago dos Santos, Chaves Neto, Antonio Maia de Jesus, Neto, Abel Ferreira Gomes

“…Nesta pesquisa realizamos a dinâmica molecular das moléculas de Fipronil e glifosato interagindo individualmente com uma secção de nanotubo de carbono, a fim…”
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