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76 resultados encontrados.

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A model for the interaction between plant GAPN and 14-3-3ζ using protein-protein docking calculations, electrostatic potentials and kinetics
Artículo
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A model for the interaction between plant GAPN and 14-3-3ζ using protein-protein docking calculations, electrostatic potentials and kinetics
Bustos, Diego Martin et al · Elsevier Science Inc · 2005 · ISSN 1093-3263
Phosphorylated non-phosphorylating glyceraldehyde-3-phosphate dehydrogenase (EC 1.2.1.9; GAPN) found in heterotrophic cells of wheat is activated by MgCl2. The divalent cation disrupts the interaction between GAPN and a ...
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Aspergillus flavus glutathione transferase as a potential approach for synthesis of epothilone-glutathione conjugates with enhanced anticancer activity for the drug-resistant cells: characterization and molecular docking analysis
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Aspergillus flavus glutathione transferase as a potential approach for synthesis of epothilone-glutathione conjugates with enhanced anticancer activity for the drug-resistant cells: characterization and molecular docking analysis
Ashraf S. A. El-Sayed et al · BMC · 2026 · ISSN 1471-2180
Abstract Epothilone is one of the lead anticancer compounds, with unique binding affinity to the cellular β-tubulin, however, the solubility and efficiency towards the drug-resistant tumors are the challenges. Glutathio...
LCC TENDOk1pY3JvYmlvbG9neQ~~Idioma eng
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Exploring the antimicrobial and pharmacokinetic properties, molecule docking of newly synthesized indole-thiadiazole derivatives
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Exploring the antimicrobial and pharmacokinetic properties, molecule docking of newly synthesized indole-thiadiazole derivatives
Nishan S. Gadara et al · Springer · 2026 · ISSN 3005-1193
Abstract The present study employed a three-step synthetic strategy to develop a series of novel (Z)-N-(2,4-dimethylphenyl)-3-(3-(((5-phenyl-1,3,4-thiadiazol-2-yl) imino) methyl)-1H-indol-1-yl) propanamide derivatives. T...
LCC TENDOkNoZW1pc3RyeQ~~Idioma eng
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Integrated computational analysis of Garcinia kola phytochemicals as acetylcholinesterase inhibitors: molecular docking, molecular dynamics simulations, and DFT studies
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Integrated computational analysis of Garcinia kola phytochemicals as acetylcholinesterase inhibitors: molecular docking, molecular dynamics simulations, and DFT studies
Onyekachi Onyekwere et al · Elsevier · 2026 · ISSN 3050-7871
Alzheimer's disease (AD) is a progressive neurodegenerative disorder characterized by cholinergic dysfunction, making acetylcholinesterase (AChE) a key therapeutic target. Although Garcinia kola has been widely reported ...
LCC TENDOkNvbXB1dGVyIGFwcGxpY2F0aW9ucyB0byBtZWRpY2luZS4gTWVkaWNhbCBpbmZvcm1hdGljcw~~Idioma eng
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Network Pharmacology, Molecular Docking and Dynamics Simulation Reveal the Anti-Colitis Mechanism of Smilax glabra Roxb.
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Network Pharmacology, Molecular Docking and Dynamics Simulation Reveal the Anti-Colitis Mechanism of Smilax glabra Roxb.
Cui Y et al · Dove Medical Press · 2026 · ISSN 1178-7023
Yuan Cui,1,2 Jingyi Hu,1 Yanan Li,1 Yiheng Tong,1 Hong Shen1 1Department of Gastroenterology, Jiangsu Province Hospital of Chinese Medicine, Affiliated Hospital of Nanjing University of Chinese Medicine, Nanjing, 210001,...
LCC LCC:Diseases of the digestive system. GastroenterologyIdioma eng
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Network pharmacology, pathway enrichment, and molecular docking analysis reveal the multi target therapeutic potential of phytochemicals from Eleusine coracana
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Network pharmacology, pathway enrichment, and molecular docking analysis reveal the multi target therapeutic potential of phytochemicals from Eleusine coracana
Amisha Bisht et al · Springer · 2026 · ISSN 3005-1193
Abstract Eleusine coracana (L.) Gaertn., commonly known as Ragi or finger millet, is a nutrient-rich cereal traditionally valued for its health-promoting properties. However, its precise molecular mechanisms and therapeu...
LCC TENDOkNoZW1pc3RyeQ~~Idioma eng
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Building up a nanotube in solution: docking of Janus-Cyclodextrin
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Building up a nanotube in solution: docking of Janus-Cyclodextrin
Rodriguez, Javier et al · American Chemical Society · 2009 · ISSN 1241-1244
Using molecular dynamics experiments, we analyze the association of "Janus" 6-amino-6-deoxy-2O-carboxymethyl-β-cyclodextrins (JCD) in aqueous solutions. In JCD dimers, the free energy associated with the primary-rim-sec...
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Integrative proteome-wide structural analysis and high-throughput docking identify broad-spectrum antiviral scaffolds against Zika, Yellow Fever, West Nile, Saint Louis encephalitis, and Usutu viruses
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Integrative proteome-wide structural analysis and high-throughput docking identify broad-spectrum antiviral scaffolds against Zika, Yellow Fever, West Nile, Saint Louis encephalitis, and Usutu viruses
Anderson Pereira Soares et al · Frontiers Media S.A · 2026 · ISSN 2235-2988
Integrative proteome-wide virtual screening offers a powerful route to discover broad-spectrum antivirals against emerging flaviviruses, for which no approved therapeutics currently exist. Here, we address this gap by co...
LCC TENDOk1pY3JvYmlvbG9neQ~~Idioma eng
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Traditional rice landraces disrupt Spodoptera litura reproduction: biochemical profiling and molecular docking
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Traditional rice landraces disrupt Spodoptera litura reproduction: biochemical profiling and molecular docking
Subbu Thavamurugan et al · Springer · 2026 · ISSN 3005-1193
Abstract Spodoptera litura (Fabricius) (Lepidoptera: Noctuidae) is a major pest that causes great damage and loss economically in the cultivation of rice. To evaluate rice's potential for resistance to S. litura, fourth-...
LCC TENDOkNoZW1pc3RyeQ~~Idioma eng
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Anti-inflammatory and antioxidant effects of Lavandula stoechas L. on human macrophages and in silico prediction of α7 nicotinic acetylcholine receptor interaction
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Anti-inflammatory and antioxidant effects of Lavandula stoechas L. on human macrophages and in silico prediction of α7 nicotinic acetylcholine receptor interaction
Elif Baris et al · BMC · 2026 · ISSN 2662-7671
Abstract Background Lavandula stoechas L., commonly known as lavender, has been traditionally used in various therapeutic applications, including as a smoking cessation aid. The aim of this study was to investigate the a...
LCC TENDOk90aGVyIHN5c3RlbXMgb2YgbWVkaWNpbmU~Idioma eng
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Characterization and Antioxidant Potential of Acacia nilotica Synthesized Callus and Seed Nanoparticles
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Characterization and Antioxidant Potential of Acacia nilotica Synthesized Callus and Seed Nanoparticles
Ifeanyi Jude Ibe et al · Universitas Gadjah Mada · 2024 · ISSN 1410-5918
This research aimed to explore the callogenesis, characterization, and antioxidant potential of Acacia nilotica callus and seed silver nanoparticles. The callus induction was accomplished using plant growth hormones. The...
LCC LCC:MedicineIdioma eng
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Comparative Evaluation of Computational Methods for Modeling SARS-CoV-2 Spike Protein RBD - Antibody Complexes
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Comparative Evaluation of Computational Methods for Modeling SARS-CoV-2 Spike Protein RBD - Antibody Complexes
Vira Morozova et al · V. N. Karazin Kharkiv National University · 2025 · ISSN 2220-637X
Computational modeling of protein-protein interactions (PPIs) is a high priority because it is essential for understanding nearly all cellular functions and for addressing the limitations of time-consuming experimental m...
LCC TENDOkNoZW1pc3RyeQ~~Idioma eng
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Design, synthesis, characterization, in-silico and in-vitro evaluation of novel 2-mercapto benzimidazole derivatives tethered with isoniazid for the treatment of tuberculosis
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Design, synthesis, characterization, in-silico and in-vitro evaluation of novel 2-mercapto benzimidazole derivatives tethered with isoniazid for the treatment of tuberculosis
Nayana Ravindra Jawale et al · Springer · 2026 · ISSN 3005-1193
Abstract 2-Mercapto benzimidazole derivatives are well-recognized for their diverse pharmacological activities, including anti-tubercular, antimicrobial, anti-ulcer, analgesic, and anticancer properties. Isoniazid, a fir...
LCC TENDOkNoZW1pc3RyeQ~~Idioma eng
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Dose-dependent effects of pomegranate peel extract on modulating ruminal fermentation, methane emission, nutrient digestibility and productive values in camels: an in vitro and in silico integrations
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Dose-dependent effects of pomegranate peel extract on modulating ruminal fermentation, methane emission, nutrient digestibility and productive values in camels: an in vitro and in silico integrations
Abdullah Sheikh et al · Frontiers Media S.A · 2026 · ISSN 2297-1769
IntroductionSustainable management of bioactive-rich byproducts, including pomegranate peels, is crucial to support the rise of environmentally resilient intensive camel farming. The objective of this study was to invest...
LCC TENDOlZldGVyaW5hcnkgbWVkaWNpbmU~Idioma eng
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GC–MS metabolomic profiling and PPARγ-targeted in silico approaches for identifying a potential anti-diabetic compound from traditional rice varieties
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GC–MS metabolomic profiling and PPARγ-targeted in silico approaches for identifying a potential anti-diabetic compound from traditional rice varieties
Saranya Nallusamy et al · Frontiers Media S.A · 2026 · ISSN 2296-861X
Traditional rice varieties are known to exhibit anti-oxidant, anti-inflammatory, anti-diabetic, anti-cancer, and cardioprotective properties due to their nutritional profile and diverse phytochemical composition. The pre...
LCC LCC:Nutrition. Foods and food supplyIdioma eng
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Identification of Potential Kinase Inhibitors within the PI3K/AKT Pathway of Leishmania Species
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Identification of Potential Kinase Inhibitors within the PI3K/AKT Pathway of Leishmania Species
Ochoa, Rodrigo et al · Multidisciplinary Digital Publishing Institute · 2021 · ISSN 2218-273X
Leishmaniasis is a public health disease that requires the development of more effective treatments and the identification of novel molecular targets. Since blocking the PI3K/AKT pathway has been successfully studied as ...
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In vitro and in silico studies of the acaricidal and anticholinesterase activities of Randia aculeata seeds against the southern cattle tick Rhipicephalus (Boophilus) microplus
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In vitro and in silico studies of the acaricidal and anticholinesterase activities of Randia aculeata seeds against the southern cattle tick Rhipicephalus (Boophilus) microplus
Aarón Salvador Bustos-Baena et al · Colégio Brasileiro de Parasitologia Veterinária · 2024 · ISSN 1984-2961
Abstract Rhipicephalus (Boophilus) microplus is a leading cause of significant economic losses in the livestock industry, and tick populations have developed multiple forms of resistance to acaricides; therefore, the pot...
LCC LCC:Animal cultureIdioma eng
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Integrated pharmacology and experimental validation reveals potential multiple mechanisms of the neutrophil elastase inhibitor sivelestat in attenuating myocarditis
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Integrated pharmacology and experimental validation reveals potential multiple mechanisms of the neutrophil elastase inhibitor sivelestat in attenuating myocarditis
Ruguo Ren et al · Frontiers Media S.A · 2026 · ISSN 1663-9812
BackgroundMyocarditis is an inflammatory cardiomyopathy characterized by high level of inflammatory cell infiltration and progressive cardiac dysfunction. The underlying pathogenesis involves direct pathogen damage and i...
LCC LCC:Therapeutics. PharmacologyIdioma eng
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Molecular modelling and cytotoxic activity of donor-π-acceptor fluorescent diphenylamino-thiazole chromophores
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Molecular modelling and cytotoxic activity of donor-π-acceptor fluorescent diphenylamino-thiazole chromophores
Shadiah Albalawi et al · Springer · 2026 · ISSN 1319-6103
Abstract Three chromophores 5a-c based on the diphenylamine (donor), thiazole (π-core) and acrylonitrile (acceptor) were synthesized and characterized by IR, NMR, MS analyses. The donor–acceptor chromophores 5a-c were...
LCC TENDOkNoZW1pc3RyeQ~~Idioma eng
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Plasma proteome-wide Mendelian randomization reveals multi-ancestry drug targets for gastric cancer
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Plasma proteome-wide Mendelian randomization reveals multi-ancestry drug targets for gastric cancer
Peng Zhi et al · Frontiers Media S.A · 2026 · ISSN 2234-943X
BackgroundGastric cancer (GC) exhibits marked epidemiological differences between European (EUR) and East Asian (EAS) populations, with significantly higher incidence rates in EAS. Circulating proteins represent promisin...
LCC TENDOk5lb3BsYXNtcy4gVHVtb3JzLiBPbmNvbG9neS4gSW5jbHVkaW5nIGNhbmNlciBhbmQgY2FyY2lub2dlbnM~Idioma eng
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Small molecule stabilization of non-native protein-protein interactions of SARS-CoV-2 N protein as a mechanism of action against COVID-19
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Small molecule stabilization of non-native protein-protein interactions of SARS-CoV-2 N protein as a mechanism of action against COVID-19
Fernández, Julián Francisco et al · Taylor & Francis · 2020 · ISSN 0739-1102
The outbreak of COVID-19, the disease caused by SARS-CoV-2, continues to affect millions of people around the world. The absence of a globally distributed effective treatment makes the exploration of new mechanisms of ac...
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Thermosonication of traditional poppy vinegar: modulation of biomolecules, phenolic profile, and antidiabetic potential in a functional fermented food
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Thermosonication of traditional poppy vinegar: modulation of biomolecules, phenolic profile, and antidiabetic potential in a functional fermented food
Meryem Akhan et al · Frontiers Media S.A · 2026 · ISSN 2296-861X
Traditional poppy vinegar is a functional fermented food matrix enriched with diverse biomolecules that may contribute to metabolic health. In this study, the effects of thermosonication on the biomolecular profile, anti...
LCC LCC:Nutrition. Foods and food supplyIdioma eng
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Ursolic Acid and Polydatin in Melinjo Seeds Inhibit AKT1 and GAPDH Protein and HTB-179 Cells Migration
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Ursolic Acid and Polydatin in Melinjo Seeds Inhibit AKT1 and GAPDH Protein and HTB-179 Cells Migration
Rifki Febriansah et al · Universitas Gadjah Mada · 2024 · ISSN 1410-5918
The incidence of lung cancer in Indonesia by 2020 has reached 34.783 cases. Melinjo contains ursolic acid and polydatin, which can suppress cell proliferation and induce cell apoptosis, respectively. This study aims to d...
LCC LCC:MedicineIdioma eng
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Anti-psoriatic and Anti-inflammatory Potentials of Phytochemicals from Curcuma longa against Interleukin-17A and Inducible Nitric Oxide Synthase: An In Silico Study
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Anti-psoriatic and Anti-inflammatory Potentials of Phytochemicals from Curcuma longa against Interleukin-17A and Inducible Nitric Oxide Synthase: An In Silico Study
Misbaudeen Abdul-Hammed et al · Universitas Gadjah Mada · 2024 · ISSN 1410-5918
LCC LCC:MedicineIdioma eng
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