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117 resultados encontrados.

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Docking studies of few substituted 5-benzyl-2, 4-thiazolidinedione with PPAR-γ for antidiabetic activity
Artículo
Acceso abierto Artículo SEDICI UNLP
Docking studies of few substituted 5-benzyl-2, 4-thiazolidinedione with PPAR-γ for antidiabetic activity
Sonawane, Lalit V. et al · SEDICI UNLP · 2011
Docking studies of few substituted 5-benzyl-2, 4-thiazolidinedione moiety, which acts as peroxisome proliferator-activated receptor γ agonist was performed by using Glide v4.5. The docking studies reveal hydrogen bond f...
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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
Material complementario disponible Artículo CONICET Digital
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
Artículo
Material complementario disponible Artículo DOAJ
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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Development of hesperidin loaded lipid-chitosan nanoparticles: physicochemical characterization, molecular docking and ex vivo study
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Development of hesperidin loaded lipid-chitosan nanoparticles: physicochemical characterization, molecular docking and ex vivo study
Sadaf Jamal Gilani et al · Nature Portfolio · 2026 · ISSN 2045-2322
Abstract Hesperidin (HSP) is a bioactive flavonoid, and its activity is limited due to poor water solubility. We designed this research to develop and evaluate hesperidin nanoparticles (HSPNPs) to enhance drug release an...
LCC LCC:Medicine; TENDOlNjaWVuY2U~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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Molecular docking of polyphenols and screening of antioxidant and anticancer activity of Artemisia monosperma leaf extracts in human cancer cells
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Molecular docking of polyphenols and screening of antioxidant and anticancer activity of Artemisia monosperma leaf extracts in human cancer cells
Mosaad A. Abdel-Wahhab et al · Nature Portfolio · 2026 · ISSN 2045-2322
Abstract This study evaluated the polyphenol content of leaf extracts from Artemisia monosperma (AM) and investigated their antioxidant properties, cytotoxic effects, and potential to induce DNA damage in human cancer ce...
LCC LCC:Medicine; TENDOlNjaWVuY2U~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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Phytochemical-mediated green synthesis of selenium nanoparticles using Catharanthus roseus and their physicochemical characterization, biological evaluation, and molecular docking analysis
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Phytochemical-mediated green synthesis of selenium nanoparticles using Catharanthus roseus and their physicochemical characterization, biological evaluation, and molecular docking analysis
Abeer F. Desouky et al · Nature Portfolio · 2026 · ISSN 2045-2322
Abstract This study reports the green biosynthesis of bioactive selenium nanoparticles using Catharanthus roseus extract as a reducing and stabilizing agent. Liquid chromatography–electrospray ionization tandem mass sp...
LCC LCC:Medicine; TENDOlNjaWVuY2U~Idioma eng
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Sustainable synthesis of MgO nanoparticles from Persea americana for cultivar dependent nanostructure, environmental remediation and bioactivity supported by molecular docking
Artículo
Acceso abierto Artículo DOAJ
Sustainable synthesis of MgO nanoparticles from Persea americana for cultivar dependent nanostructure, environmental remediation and bioactivity supported by molecular docking
Beyza Nur Badilli et al · Nature Portfolio · 2026 · ISSN 2045-2322
Abstract This study reports the sustainable green synthesis of magnesium oxide nanoparticles (MgONPs) using peel extracts from two avocado cultivars, Persea americana Mill. Hass and Fuerte, and demonstrates the strong in...
LCC LCC:Medicine; TENDOlNjaWVuY2U~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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Exploring the roles of Polygonati Rhizoma in delaying skin aging using network pharmacology and molecular docking
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Exploring the roles of Polygonati Rhizoma in delaying skin aging using network pharmacology and molecular docking
Xilong Wang et al · Nature Portfolio · 2026 · ISSN 2045-2322
Abstract Polygonati Rhizoma has been reported to exhibit the ability to retard skin aging. However, the precise molecular mechanisms underlying remain largely elusive. In this study, we screened 9 active compounds in Pol...
LCC LCC:Medicine; TENDOlNjaWVuY2U~Idioma eng
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Hedyotis diffusa and Scutellaria barbata enhance the anti-ovarian cancer effect of cisplatin through network pharmacology analysis and molecular docking technology
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Hedyotis diffusa and Scutellaria barbata enhance the anti-ovarian cancer effect of cisplatin through network pharmacology analysis and molecular docking technology
Ran Bi et al · Nature Portfolio · 2026 · ISSN 2045-2322
Abstract Hedyotis diffusa Willd (HD) and Scutellaria barbata D.Don (SB) are widely used traditional Chinese herbs with detoxifying properties and anti-tumor activities. The HD-SB pairing demonstrated significant anti-tum...
LCC LCC:Medicine; TENDOlNjaWVuY2U~Idioma eng
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Larvicidal potential, phytochemical composition, and molecular docking analysis of Panicum repens as a natural insecticide
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Larvicidal potential, phytochemical composition, and molecular docking analysis of Panicum repens as a natural insecticide
M. Babu et al · Universidade Federal de Minas Gerais, Escola de Veterinária · 2025 · ISSN 1678-4162
ABSTRACT Mosquito-borne diseases, including malaria and dengue fever, remain a significant public health concern, especially in developing regions. The limitations of synthetic insecticides, such as resistance and enviro...
LCC LCC:Animal cultureIdioma eng
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Synthesis, spectroscopic, characterization, antimicrobial, DNA interaction, DFT and molecular docking studies of a new Cu(II)-Schiff base complex
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Synthesis, spectroscopic, characterization, antimicrobial, DNA interaction, DFT and molecular docking studies of a new Cu(II)-Schiff base complex
Eman G. Mahmoud et al · Nature Portfolio · 2026 · ISSN 2045-2322
Abstract A novel Schiff base (L) was synthesized via the condensation of folic acid with salicylaldehyde, and its copper (II) complex (Cu–L complex) was subsequently prepared, exhibiting notable biological activity. Co...
LCC LCC:Medicine; TENDOlNjaWVuY2U~Idioma eng
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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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Molecular docking of noni fruit extract (M. citrifolia L.) active compound as a radiation protection agent: a bioinformatic approach
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Molecular docking of noni fruit extract (M. citrifolia L.) active compound as a radiation protection agent: a bioinformatic approach
Deny Saputra et al · faculty of dentistry universitas gadjah mada · 2024 · ISSN 2460-0164
Noni fruit (M. citrifolia L.) is a medicinal plant known for its antioxidant bioactive compounds, which have potential use as radiation protection agents. Despite their traditional use, the specific bioactive compounds a...
LCC TENDOkRlbnRpc3RyeQ~~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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2 D QSAR and docking of novel N-substitutedAryl amine derivatives as potential inhibitors of lumazine synthase
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2 D QSAR and docking of novel N-substitutedAryl amine derivatives as potential inhibitors of lumazine synthase
Bhatia, Manish S. et al · SEDICI UNLP · 2010
Fungi play a predominant role in microbial infections with serious health risk to immunocompromised individuals, including AIDS, cancer, diabetics, newborns and elderly patients. Fungi specific riboflavin metabolism invo...
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AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading
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AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading
Oleg Trott; Arthur J. Olson · Journal of Computational Chemistry · 2009
AutoDock Vina, a new program for molecular docking and virtual screening, is presented. AutoDock Vina achieves an approximately two orders of magnitude speed-up compared with the molecular docking software previously dev...
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AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility
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AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility
Garrett M. Morris; Ruth Huey; William Lindstrom; Michel F. Sanner; Richard K. Belew; David S. Goodsell; Arthur J. Olson · Journal of Computational Chemistry · 2009
We describe the testing and release of AutoDock4 and the accompanying graphical user interface AutoDockTools. AutoDock4 incorporates limited flexibility in the receptor. Several tests are reported here, including a redoc...
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Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function
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Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function
Garrett M. Morris; David S. Goodsell; Robert S. Halliday; Ruth Huey; William E. Hart; Richard K. Belew; Arthur J. Olson · Journal of Computational Chemistry · 1998
A novel and robust automated docking method that predicts the bound conformations of flexible ligands to macromolecular targets has been developed and tested, in combination with a new scoring function that estimates the...
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Glide: A New Approach for Rapid, Accurate Docking and Scoring. 1. Method and Assessment of Docking Accuracy
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Glide: A New Approach for Rapid, Accurate Docking and Scoring. 1. Method and Assessment of Docking Accuracy
Richard A. Friesner; Jay L. Banks; Robert B. Murphy; Thomas A. Halgren; Jasna Klicić; Daniel T. Mainz; Matthew P. Repasky; Eric H. Knoll · Journal of Medicinal Chemistry · 2004
Unlike other methods for docking ligands to the rigid 3D structure of a known protein receptor, Glide approximates a complete systematic search of the conformational, orientational, and positional space of the docked lig...
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