Resultados da pesquisa - "Molecular Modelling"

Phenylboronic Acids Probing Molecular Recognition against Class A and Class C β-lactamases Por Pasquale Linciano, Mattia Vicario, Ivana Kekez, Pierangelo Bellio, Giuseppe Celenza, Isabel Martín-Blecua, Jesús Blázquez, Laura Cendron, Donatella Tondi

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<i>N</i>-Acetyl-Cysteine Regenerates Albumin Cys34 by a Thiol-Disulfide Breaking Mechanism: An Explanation of Its Extracellular Antioxidant Activity Por Alessandra Altomare, Giovanna Baron, Maura Brioschi, Martina Longoni, Riccardo Butti, Edoardo Valvassori, Elena Tremoli, Marina Carini, Piergiuseppe Agostoni, Giulio Vistoli, Cristina Banfi, Giancarlo Aldini

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Structure-Based Identification of Novel Histone Deacetylase 4 (HDAC4) Inhibitors Por Rupesh Agarwal, Pawat Pattarawat, Michael R. Duff, Hwa-Chain Robert Wang, Jerome Baudry, Jeremy C. Smith

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Structural insights into the polypharmacological activity of quercetin on serine/threonine kinases Por Baby B, Antony P, Al Halabi W, Al Homedi Z, Vijayan R

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Rutin/Sulfobutylether-β-Cyclodextrin as a Promising Therapeutic Formulation for Ocular Infection Por Federica De Gaetano, Martina Pastorello, Venerando Pistarà, Antonio Rescifina, Fatima Margani, Vincenzina Barbera, Cinzia Anna Ventura, Andreana Marino

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Combined Machine Learning and GRID-Independent Molecular Descriptor (GRIND) Models to Probe the Activity Profiles of 5-Lipoxygenase Activating Protein Inhibitors Por Hafiza Aliza Khan, Ishrat Jabeen

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Effects of Mangiferin on LPS-Induced Inflammation and SARS-CoV-2 Viral Adsorption in Human Lung Cells Por Mariarita Spampinato, Giuseppe Carota, Giuseppe Sferrazzo, Virginia Fuochi, Alfio Distefano, Simone Ronsisvalle, Federica Sipala, Rosario Giuffrida, Pio Maria Furneri, Michelino Di Rosa, Daniele Tibullo, Giovanni Li Volti, Ignazio Barbagallo

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Design and experimental validation of a new radiolabeled analog of N-(3-hydroxy-4-methoxy-phenyl-methyl) ferrocene-carboxamide (VFC) targeting the TRPV1 receptor Por Tesnim Dallegi, Syrine Ben Hassen, Nedra Rached, Farah Menjji, Roufaida Abassi, Ameur Cherif, Soumaya Kouidhi, Mouldi Saidi, Amor Mosbah

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Therapeutic phosphorodiamidate morpholino oligonucleotides: Physical properties, solution structures, and folding thermodynamics Por Farkhad Maksudov, Evgenii Kliuchnikov, Daniel Pierson, M.L. Ujwal, Kenneth A. Marx, Arani Chanda, Valeri Barsegov

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1,2,4-Triazole-Tethered Indolinones as New Cancer-Fighting Small Molecules Targeting VEGFR-2: Synthesis, Biological Evaluations and Molecular Docking Por Ahmed E. Elsawi, Mai I. Shahin, Hager A. Elbendary, Tarfah Al-Warhi, Fatma E. Hassan, Wagdy M. Eldehna

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Elucidation of Teicoplanin Interactions with Drug Targets Related to COVID-19 Por Faizul Azam

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Structural Investigations on 2-Amidobenzimidazole Derivatives as New Inhibitors of Protein Kinase CK1 Delta Por Sara Calenda, Daniela Catarzi, Flavia Varano, Erica Vigiani, Rosaria Volpini, Catia Lambertucci, Andrea Spinaci, Letizia Trevisan, Ilenia Grieco, Stephanie Federico, Giampiero Spalluto, Gianluca Novello, Veronica Salmaso, Stefano Moro, Vittoria Colotta

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Engineering hydrophobicity and manufacturability for optimized biparatopic antibody-drug conjugates targeting c-MET Por Andreas Evers, Simon Krah, Deniz Demir, Ramona Gaa, Desislava Elter, Christian Schroeter, Stefan Zielonka, Nicolas Rasche, Julia Dotterweich, Christine Knuehl, Achim Doerner

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Matrix metalloproteinases and their considerations in Dentistry from the field of computational chemistry Por Antonio José Díaz Caballero, Darío Mendez Cuadro, Emiliano Rafael Martinez Serrano, Jennifer Orozco Páez, Margarita Rosa Velásquez Martínez

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Anticancer Activity of Triazolo-Thiadiazole Derivatives and Inhibition of AKT1 and AKT2 Activation Por Dimitrios T. Trafalis, Sofia Sagredou, Panayiotis Dalezis, Maria Voura, Stella Fountoulaki, Nikolaos Nikoleousakos, Konstantinos Almpanakis, Maria V. Deligiorgi, Vasiliki Sarli

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Prediction of Drug-Drug Interactions Between Opioids and Overdosed Benzodiazepines Using Physiologically Based Pharmacokinetic (PBPK) Modeling and Simulation Por Beihong Ji, Shuhan Liu, Ying Xue, Xibing He, Viet Hoang Man, Xiang-Qun Xie, Junmei Wang

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Structural insights into high density lipoprotein: Old models and new facts Por Valentin eGogonea

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Nitro-benzylideneoxymorphone, a bifunctional mu and delta opioid receptor ligand with high mu opioid receptor efficacy Por Keith M. Olson, Andrea L. Devereaux, Payal Chatterjee, Savanah L. Saldaña-Shumaker, Amanda Shafer, Adam Plotkin, Ram Kandasamy, Ram Kandasamy, Alexander D. MacKerell, John R. Traynor, John R. Traynor, Christopher W. Cunningham

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Heteroaryl-Ethylenes as New Lead Compounds in the Fight against High Priority Bacterial Strains Por Dafne Bongiorno, Nicolò Musso, Paolo G. Bonacci, Dalida A. Bivona, Mariacristina Massimino, Stefano Stracquadanio, Carmela Bonaccorso, Cosimo G. Fortuna, Stefania Stefani

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Mechanism and Improved Dissolution of Glycyrrhetinic Acid Solid Dispersion by Alkalizers Por Luning Dong, Yaping Mai, Qiang Liu, Wannian Zhang, Jianhong Yang

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