Search Results - "Goncalves, Arlan da Silva"

FPolymer: A Program for 3D Structure Generation and OPLS Topology of Polymers with High Molecular Mass by Uliana, Fabricio, Filho, Eloi Alves da Silva, Goncalves, Arlan da Silva, dos Santos, Vadilson Malaquias, Uliana, Mateus

“…The need to study polymeric systems with high molecular masses by techniques such as molecular dynamics using free-use software, coupled with the difficulty of…”
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In silico identification of novel allosteric inhibitors of Dengue virus NS2B/NS3 serine protease by da, Costa, da, Rocha, Pinheiro, Alan, da, Costa, da, Rocha, Josino, Luiz, da, Gonçalves, Lima, Anderson, Brasil, Davi

“…Although dengue is a disease that affects more than 100 countries and puts almost 400 million lives at risk each year, there is no approved antiviral in the…”
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The Use of Factorial Planning in the Investigation of Structural Electronics Property for the Rational Design of Benzophenone Derivatives by Passamani, Fabiana, Guerra, Isadora Aurora, Filgueiras, Paulo Roberto, Santos, Bianca Aloise Maneira Correa, Goncalves, Arlan da Silva

“…Human exposure to ultraviolet (UV) radiation leads photochemical excitation processes in the skin, causing problems to human health. The use of photoprotectors…”
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Molecular Modeling Study of Uncharged Oximes Compared to HI‑6 and 2‑PAM Inside Human AChE Sarin and VX Conjugates by Souza, Felipe Rodrigues de, Rodrigues Garcia, Danielle, Cuya, Teobaldo, Pimentel, André Silva, Gonçalves, Arlan da Silva, Alencastro, Ricardo Bicca de, França, Tanos Celmar Costa

“…The deleterious effects of nerve agents over the enzymes acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) turned these compounds into the most…”
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The relationship between the antimicrobial activity of eugenol and the LPETG peptide structure and associated analysis for docking purposes by Cazelli, Didley Sâmia Paiva, Barroso, Maria Eduarda Sousa, Pizi, Rafael Brianti, Orlandi, Marina, de Souza, Thiago Belarmino, Carvalho, Diogo Teixeira, da Silva Gonçalves, Arlan, Endringer, Denise Coutinho

“…Sortase A is responsible for the virulence of Gram-positive pathogens, including staphylococci and streptococci. The LPETG is the peptide surface anchor signal…”
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Theoretical investigations of human acetylcholinesterase inhibition efficiency by neurotoxic organophosphorus compounds by de Oliveira, Osmair Vital, Cuya, Teobaldo, Ferreira, Ernesto Correa, da Silva Gonçalves, Arlan

“…[Display omitted] •Study of the reactivity of nerve agents (NAs) using theoretical methods.•Energy gap is correlated with the lethality and physicochemical…”
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Conformational Analysis of Toxogonine, TMB-4 and HI-6 using PM6 and RM1 methods by Gonçalves, Arlan da Silva, França, Tanos C. C., Figueroa-Villar, José D., Pascutti, Pedro G.

“…In this work, after validation by comparison with results obtained by DFT, the semi-empirical methods RM1 and PM6 were employed to perform conformational…”
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Computational studies of acetylcholinesterase complexed with fullerene derivatives: a new insight for Alzheimer disease treatment by da Silva Gonçalves, Arlan, França, Tanos Celmar Costa, Vital de Oliveira, Osmair

“…Here, we propose five fullerene (C60) derivatives as new drugs against Alzheimer's disease (AD). These compounds were designed to act as new human…”
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The photobleaching of the free and encapsulated metallic phthalocyanine and its effect on the photooxidation of simple molecules by Fanchiotti, Brenda Gomes, Machado, Marcella Piffer Zamprogno, de Paula, Letícia Camilato, Durmuş, Mahmut, Nyokong, Tebello, da Silva Gonçalves, Arlan, da Silva, André Romero

“…The photobleaching of an unsubstituted phthalocyanine (gallium(III) phthalocyanine chloride (GaPc)) and a substituted phthalocyanine…”
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Molecular dynamics simulations and QM/MM studies of the reactivation by 2-PAM of tabun inhibited human acethylcolinesterase by Gonçalves, Arlan da Silva, França, Tanos C. C., Figueroa-Villar, José D., Pascutti, Pedro G.

“…The elucidation of the reactivation routes of human acetylcholinesterase (HuAChE) inhibited by organophosphorous compounds is of crucial importance to the…”
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Computational Studies of Fullerene Derivatives as Pesticide Captors by Souza, Isis de Castro, Goncalves, Arlan da Silva

“…The use of pesticides in tropical countries such as Brazil has grown resulting in alarming health damage statistics, deaths and environmental pollution…”
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Insights into β-amyloid transition prevention by cucurbit[7]uril from molecular modeling by de Oliveira, Osmair Vital, Gonçalves, Arlan da Silva, Almeida, Natália Ellen Castilho de

“…In this study, comparable molecular dynamic (MD) simulations of 1.2 microseconds were performed to clarify the prevention of the β-amyloid peptide (Aβ 1-42 )…”
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Reactivation steps by 2-PAM of tabun-inhibited human acetylcholinesterase: reducing the computational cost in hybrid QM/MM methods by da Silva Gonçalves, Arlan, França, Tanos Celmar Costa, Caetano, Melissa Soares, Ramalho, Teodorico Castro

“…The present work describes a simple integrated Quantum Mechanics/Molecular Mechanics method developed to study the reactivation steps by pralidoxime (2-PAM) of…”
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Interaction effects between macromolecules and photosensitizer on the ability of AlPc and InPc-loaded PHB magnetic nanoparticles in photooxidatizing simple biomolecules by Figueiredo, Barbara Silva, Ferreira, Julyana Noval de Souza, Vasconcelos, Vannyla Viktória Viana, Ribeiro, Joselito Nardy, Guimarães, Marco Cesar Cunegundes, Gonçalves, Arlan da Silva, da Silva, André Romero

“…The parameters used in the preparation of polymeric nanoparticles can influence its ability to photooxidate biomolecules. This work evaluated the effects of…”
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Computational studies of mucin 2 and its interactions with thiolated chitosans: a new insight for mucus adhesion and drug retention by Cavalcanti da Silveira, Cleverton Oliveira, Gonçalves, Arlan da Silva, Costa Franca, Tanos Celmar, Silva Filho, Eloi Alves

“…Chitosans have attracted the interest of the medicinal chemists as mucous adhesive excipients capable of increasing the residence period of drugs inside mucous…”
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Genetic characterization of the visual pigments of the red-eared turtle (Trachemys scripta elegans) and computational predictions of the spectral sensitivity by Corredor, Vitor Henrique, Hauzman, Einat, Gonçalves, Arlan da Silva, Ventura, Dora Fix

“…•The red-eared turtle expresses five opsins genes in the retina: sws1, sws2, rh1, rh2, and lws.•Expression of the cyp27c1 gene in the retina indicates the use…”
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The role of the oximes HI-6 and HS-6 inside human acetylcholinesterase inhibited with nerve agents: a computational study by Cuya, Teobaldo, Gonçalves, Arlan da Silva, da Silva, Jorge Alberto Valle, Ramalho, Teodorico C., Kuca, Kamil, C.C. França, Tanos

“…The oximes 4-carbamoyl-1-[({2-[(E)-(hydroxyimino) methyl] pyridinium-1-yl} methoxy) methyl] pyridinium (known as HI-6) and…”
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Analysis of Coxiela burnetti dihydrofolate reductase via in silico docking with inhibitors and molecular dynamics simulation by de Souza, Felipe Rodrigues, Guimarães, Ana Paula, Cuya, Teobaldo, de Freitas, Matheus Puggina, Gonçalves, Arlan da Silva, Forgione, Pat, Costa França, Tanos Celmar

“…Coxiella burnetii is a gram-negative bacterium able to infect several eukaryotic cells, mainly monocytes and macrophages. It is found widely in nature with…”
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Flavanones: A potential natural inhibitor of the ATP binding site of PknG of Mycobacterium tuberculosis by Swain, Supriya P., Gupta, Subhi, Das, Nidhi, Franca, Tanos Celmar Costa, Goncalves, Arlan da Silva, Ramalho, Teodorico Castro, Subrahmanya, Shreya, Narsaria, Utkarsh, Deb, Debashrito, Mishra, Neelam

“…Over the years, Mycobacterium tuberculosis has been one of the major causes of death worldwide. As several clinical isolates of the bacteria have developed…”
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Complete chemical shift assignment and molecular modeling studies of two chromene derivatives as potential leads for new anticancer drugs by Rubim de Santana, Priscila Ivo, Ferreira Neto, Denise Cristian, Goncalves, Arlan da Silva, Almeida, Joyce Sobreiro Francisco Diz de, França, Tanos Celmar Costa, Figueroa-Villar, José Daniel

“…The compounds 7-chloro-9-(2-hydroxy-4,4-dimethyl-6-oxocyclohex-1-en-1-yl)-3,3-dimethyl-2,3,4,9-tetrahydro-1H-xanthen-1-one (5) and 5-[-7-chloro-2,4-dioxo-1H,…”
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