Resultados da busca - "molecular dynamics"

Natural products repurposing of the H5N1-based lead compounds for the most fit inhibitors against 3C-like protease of SARS-CoV-2 por Arli Aditya Parikesit, Rizky Nurdiansyah

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Isolation and anti-neuroinflammation activity of sesquiterpenoids from Artemisia argyi: computational simulation and experimental verification por Caiwenjie La, Menghe Li, Zexu Wang, Tao Liu, Qiongzhen Zeng, Pinghua Sun, Zhe Ren, Cuifang Ye, Qiuying Liu, Yifei Wang

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Identification of new allosteric sites and modulators of AChE through computational and experimental tools por Carlos Roca, Carlos Requena, Víctor Sebastián-Pérez, Sony Malhotra, Chris Radoux, Concepción Pérez, Ana Martinez, Juan Antonio Páez, Tom L. Blundell, Nuria E. Campillo

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Discovery of Selective Inhibitor Leads by Targeting an Allosteric Site in Insulin-Regulated Aminopeptidase por Ioannis Temponeras, Lykourgos Chiniadis, Athanasios Papakyriakou, Efstratios Stratikos

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Discovery of the first-in-class potent and isoform-selective human carbonic anhydrase III inhibitors por Simone Giovannuzzi, Alessandro Bonardi, Paola Gratteri, Alessio Nocentini, Claudiu T. Supuran

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Synthesis, In Vitro, In Vivo and In Silico Antidiabetic Bioassays of 4-Nitro(thio)phenoxyisobutyric Acids Acting as Unexpected PPARγ Modulators: An In Combo Study por Blanca Colin-Lozano, Héctor Torres-Gomez, Sergio Hidalgo-Figueroa, Fabiola Chávez-Silva, Samuel Estrada-Soto, Julio Cesar Almanza-Pérez, Gabriel Navarrete-Vazquez

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The antibiotic furagin and its derivatives are isoform-selective human carbonic anhydrase inhibitors por Aleksandrs Pustenko, Alessio Nocentini, Paola Gratteri, Alessandro Bonardi, Igor Vozny, Raivis Žalubovskis, Claudiu T. Supuran

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NK1 receptor binding of a few low molecular weight 3,5-bistrifluoromethylbenzene derivatives por Piotr F. J. Lipiński, Joanna Matalińska

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Isatin Bis-Imidathiazole Hybrids Identified as FtsZ Inhibitors with On-Target Activity Against <i>Staphylococcus aureus</i> por Rita Morigi, Daniele Esposito, Matteo Calvaresi, Tainah Dorina Marforio, Giovanna Angela Gentilomi, Francesca Bonvicini, Alessandra Locatelli

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Dissipative Particle Dynamics Investigation of the Transport of Salicylic Acid through a Simulated In Vitro Skin Permeation Model por Daniel P. Otto, Johann Combrinck, Anja Otto, Louwrens R. Tiedt, Melgardt M. de Villiers

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Utilizing Molecular Simulations to Examine Nanosuspension Stability por Andrew P. Latham, Elizabeth S. Levy, Benjamin D. Sellers, Dennis H. Leung

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Photobinding of Triflusal to Human Serum Albumin Investigated by Fluorescence, Proteomic Analysis, and Computational Studies por Oscar Molins-Molina, Raúl Pérez-Ruiz, Emilio Lence, Concepción González-Bello, Miguel A. Miranda, M. Consuelo Jiménez

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Computational and Experimental Evaluation of the Stability of a GLP-1-like Peptide in Ethanol-Water Mixtures por Lok Hin Lui, Raphael Egbu, Thomas Graver, Gareth R. Williams, Steve Brocchini, Ajoy Velayudhan

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Binding, Thermodynamics, and Selectivity of a Non-peptide Antagonist to the Melanocortin-4 Receptor por Noureldin Saleh, Noureldin Saleh, Gunnar Kleinau, Gunnar Kleinau, Nicolas Heyder, Nicolas Heyder, Timothy Clark, Peter W. Hildebrand, Peter W. Hildebrand, Peter W. Hildebrand, Patrick Scheerer, Patrick Scheerer

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An in silico toolbox for the prediction of the potential pathogenic effects of missense mutations in the dimeric region of hRPE65 por Giulio Poli, Gian Carlo Demontis, Andrea Sodi, Alessandro Saba, Stanislao Rizzo, Marco Macchia, Tiziano Tuccinardi

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Discovery and Identification of Pyrazolopyramidine Analogs as Novel Potent Androgen Receptor Antagonists por Lingyan Wang, Tianqing Song, Xin Wang, Jiazhong Li

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Combined Use of Structure Analysis, Studies of Molecular Association in Solution, and Molecular Modelling to Understand the Different Propensities of Dihydroxybenzoic Acids to Form... por Aija Trimdale, Anatoly Mishnev, Agris Bērziņš

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Simulation-Based Engineering of Humanized Scfv Antibody against hTNF-α por Maryam Hamzeh-Mivehroud, Ayda Baghal Safarizad, Siavoush Dastmalchi

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Antibacterial Properties and Computational Insights of Potent Novel Linezolid-Based Oxazolidinones por M. Shaheer Malik, Shaikh Faazil, Meshari A. Alsharif, Qazi Mohammad Sajid Jamal, Jabir H. Al-Fahemi, Amrita Banerjee, Arpita Chattopadhyay, Samir Kumar Pal, Ahmed Kamal, Saleh A. Ahmed

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The new SARS-CoV-2 strain shows a stronger binding affinity to ACE2 due to N501Y mutant por Fedaa Ali, Amal Kasry, Muhamed Amin

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