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Total posts by Marvin: 85

publication · 2 days ago
Effect-directed analysis (EDA) of Danube River water sample receiving untreated municipal wastewater from Novi Sad, Serbia
by Martin Krauss, Werner Brack, Muhammad Arslan Kamal Hashmi, Beate I. Escher, Ivana Teodorovic (Helmholtz Centre for Environmental Research, University Tübingen, University of Novi Sad)
publication · 2 days ago
Large-Scale Computational Screening Identifies First in Class Multitarget Inhibitor of EGFR Kinase and BRD4
by Stephan C. Schürer, Bryce K. Allen, Saurabh Mehta, Ernst Schönbrunn, Stewart W. J. Ember, Nagi Ayad (University of Miami, Delhi Technological University, H. Lee Moffitt Cancer Center and Research Institute)
publication · 2 days ago
Identification of Mutagenic Aromatic Amines in River Samples with Industrial Wastewater Impact
by Martin Krauss, Werner Brack, Melis Muz, Janek Paul Dann, Felix Jager (Helmholtz Centre for Environmental Research, Aachen University)
publication · 2 days ago
Immunogenicity Testing of Lipidoids In Vitro and In Silico: Modulating Lipidoid-Mediated TLR4 Activation by Nanoparticle Design
by Kaushik Thanki, Xianghui Zeng, Emily Falkenberg, Henrik Franzyk, Camilla Foged, Anne Marit de Groot, Monique Gangloff, Djai C.J. van Bijnen, Willem van Eden, Hanne M. Nielsen, Femke Broere, Nick J. Gay, Alice J.A.M. Sijts
publication · 2 days ago
Chemistry and medicinal uses of the subfamily Barnadesioideae (Asteraceae)
by Gari V. Ccana-Ccapatinta, Marcelo Monge, Paola L. Ferreira, Fernando B. Da Costa (University of Campinas, University of Sao Paulo, Ribeirao Preto (FFCLRP))
publication · 2 days ago
Toward More Drug Like Inhibitors of Trypanosome Alternative Oxidase
by Simon E. Ward, Ryan A. West, Thomas Cunningham, Lewis E. Pennicott, Srinivasa P. S. Rao (University of Sussex, Cardiff University)
publication · 3 days ago
Identification of a Novel Class of BRD4 Inhibitors by Computational Screening and Binding Simulations
by Stephan C. Schürer, Bryce K. Allen, Saurabh Mehta, Stuart W. J. Ember, Jin-Yi Zhu, Ernst Schönbrunn, Nagi G. Ayad (University of Miami, Delhi Technological University, H. Lee Moffitt Cancer Center and Research Institute)
publication · 3 days ago
Conformation-switchable helical polypeptide eliciting selective pro-apoptotic activity for cancer therapy
by DaeYong Leea, Soo-Hwan Leeb, Youjin Nab, Ilkoo Noha, JongHoon Haa, Jisang Yooa, Hyun Bae Banga, Jong Hyun Parka, Ki Jun Jeonga, Chae-Ok Yunb, Yeu-Chun Kima (Korea Advanced Institute of Science and Technology, Hanyang University)
publication · 3 days ago
Engineering of small interfering RNA-loaded lipidoid-poly(DL-lactic-co- glycolic acid) hybrid nanoparticles for highly efficient and safe gene silencing: A quality by design-based approach
by Kaushik Thanki, Xianghui Zeng, Sarah Justesen, Sarah Tejlmann, Emily Falkenberg, Elize Van Driessche, Hanne Mørck Nielsen, Henrik Franzyk, Camilla Foged (University of Copenhagen)
publication · 3 days ago
Discovery and Characterization of a Peptoid with Antifungal Activity against Cryptococcus neoformans
by Ashley E. Corson, Scott A. Armstrong, Matthew E. Wright, Erin E. McClelland, Kevin L. Bicker (Middle Tennessee State University)
publication · 3 days ago
Development of a Reverse Phase HPLC Retention Index Model for Nontargeted Metabolomics Using Synthetic Compounds.
by L. Mark Hall, Dennis W. Hill, Kelly Bugden, Shannon Cawley, Lowell H. Hall, Ming-Hui Chen, David F. Grant (University of Connecticut)
publication · 3 days ago
Design and synthesis of a new series of 3,5-disubstituted isoxazoles active against Trypanosoma cruzi and Leishmania amazonensis
by Rafael da Rosa, Milene Hoehr de Moraes, Lara Almida Zimmermann, Eloir Paulo Schenkel, Mario Steindel, Lílian Sibelle Campos Bernardes
publication · 3 days ago
Classification of carcinogenic and mutagenic properties using machine learning method
by N.S Hari Narayana Moorthy, Surendra Kumar, Vasanthanathan Poongavanam (Universidade do Porto, University of Southern Denmark, Das Northern India Institute of Technology)
publication · 3 days ago
Communication: Accurate hydration free energies at a wide range of temperatures from 3D-RISM
by Maksim Misin, Maxim V. Fedorov, David S. Palmer (University of Strathclyde)
publication · 3 days ago
A desirability function-based scoring scheme for selecting fragment-like class A aminergic GPCR ligands
by György M. Keserű, Ádam A. Kelemen, ́György G. Ferenczy (Hungarian Academy of Sciences)
publication · 4 days ago
A Density Functional Study of the Inhibition of the Anthrax Lethal Factor Toxin by Quinoline-based small Molecules related to Aminoquinuride (NSC 12155).
by Juan-Sebastián Gómez-Jeria (University of Chile)
publication · 4 days ago
An in-depth assessment into simultaneous monitoring of dissolved reactive phosphorus (DRP) and low-molecular-weight organic phosphorus (LMWOP) in aquatic environments using diffusive gradients in thin films (DGT)
by Christian Wilhelm Mohr, Rolf David Vogt, Oddvar Royset, Tom Andersen, Neha Amit Parekh (University of Oslo, Norwegian Institute for Water Research (NIVA))
publication · 4 days ago
Virtual Screening for UDP-Galactopyranose Mutase Ligands Identifies a New Class of Antimycobacterial Agents
by Brian K. Shoichet, Virginia A. Kincaid, Nir London, Kittikhun Wangkanont, Darryl A. Wesener, Sarah A. Marcus, Annie Heroux, Lyudmila Nedyalkova, Adel M. Talaat, Katrina T. Forest, Laura L. Kiessling (University of Toronto, University of Wisconsin, University of California, Brookhaven National Laboratories)
publication · 5 days ago
Antivirulent and Antibiofilm Salicylidene Acylhydrazide Complexes in Solution and at Interfaces
by Shoghik Hakobyan (Umeå University)
news · 6 days ago
Bio-ITech integrates ChemAxon’s chemical editor Marvin JS - adding chemistry support to their ELN
(ChemAxon, Bio-ITech)
press release
publication · 6 days ago
Synthesis and Cytotoxic Activity of Self-Assembling Squalene Conjugates of 3-[(Pyrrol-2-yl)methylidene]-2,3-dihydro-1H-indol-2-one Anticancer Agents
by Eric Buchy, Sabrina Valetti, Simona Mura, Julie Mougin, Claire Troufflard, Patrick Couvreur, Didier Desmaële
publication · 6 days ago
Efficient biotransformation of non-steroid anti-inflammatory drugs by endophytic and epiphytic fungi from dried leaves of a medicinal plant, Plantago lanceolata L.
by Sándor Gonda, AttilaKiss-Szikszai, Zsolt Szűcs, Borbála Balla, Gábor Vasas (University of Debrecen)
publication · 6 days ago
Poly(ethylene oxide)-based block copolymers with very high molecular weights for biomimetic calcium phosphate mineralization
by Tobias Mai, Susanne Boye, Jiayin Yuan, Antje Volkel, Marlies Grawert, Christina Gunter, Albena Ledererb, Andreas Taubert (University of Potsdam)
publication · 1 week ago
Exploring 5-nitrofuran derivatives against nosocomial pathogens: Synthesis, antimicrobial activity and chemometric analysis
by Rodrigo Rocha Zorzi, Salomão Dória Jorge, Fanny Palace-Berl, Kerly Fernanda Mesquita Pasqualoto, Leandro de Sá Bortolozzo, André Murillo de Castro Siqueira, Leoberto Costa Tavares (Universidade de São Paulo)
publication · 1 week ago
Scaffold hopping approach on the route to selective tankyrase inhibitors
by Antonio Macchiarulo, Paride Liscio, Andrea Carotti, Stefania Asciutti, Martina Ferri, Maira M. Pires, Sara Valloscuro, Jacob Ziff, Neil R. Clark, Stuart A. Aaronson, Roberto Pellicciari, Emidio Camaioni (University of Perugia, Icahn School of Medicine at Mount Sinai)
publication · 1 week ago
Phenylpropiophenone derivatives as potential anticancer agents: Synthesis, biological evaluation and quantitative structureeactivity relationship study
by Sote M. Vladimirov, Branka M. Ivkovic, Katarina Nikolic, Zeljko S. Zizak, Radmila B. Novakovic, Olivera A. Cudina, Bojana B. Ilic (University of Belgrade, Institute of Oncology and Radiology of Serbia)
publication · 1 week ago
TarPred: a web application for predicting therapeutic and side ef- fect targets of chemical compounds
by Faten Alchab, Laurent Ettouati, Zouhair Bouaziz, Andre Bollacke, Jean-Guy Delcros, Christoph G.W. Gertzen, Holger Gohlke, Noel Pinaud, Mathieu Marchivie, Jean Guillon, Bernard Fenet, Joachim Jose, Marc Le Borgne (Shanghai Institute of Materia Medica, East China University of Science and Technology, University of Washington)
publication · 1 week ago
A new water-soluble ligand for efficient copper-catalyzed Huisgen cycloaddition of aliphatic azides and alkynes
by Przemysław W. Szafranski, Patryk Kasza, Marek T. Cegła (Jagiellonian University Medical College)
publication · 1 week ago
Theoretical Study of Phosphoethanolamine: A Synthetic Anticancer Agent with Broad Antitumor Activity
by Vitor Prates Lorenzo, Francisco Jaime Bezerra Mendonça Júnior, José Maria Barbosa Filho, Luciana Scotti, Marcus Tullius Scotti (Federal University of Paraiba, Federal Institute of Sertao Pernambucano, State University of Paraiba)
publication · 1 week ago
Micropollutants in European Rivers: A Mode of Action Survey to Support the Development of Effect-Based Tools for Water Monitoring
by Martin Krauss, Tobias Schulze, Wibke Busch, Susanne Schmidt, Ralph Kuhne, Rolf Altenburger (UFZ-Helmholtz Centre for Environmental Research)
publication · 1 week ago
High-resolution MS and MSn investigation of ozone oxidation products from phenazone-type pharmaceuticals and metabolites
by Maxime Favier, Raf Dewil, Kwinten Van Eyck, Ann Van Schepdael, Deirdre Cabooter (KU Leuven)
publication · 1 week ago
Binding Free Energy Calculations of Nine FDA- approved Protease Inhibitors Against HIV-1 Subtype C I36T↑T Containing 100 Amino Acids Per Monomer
by Husain A. Lockhat, Jose R. A. Silva, Claudio N. Alves, Thavendran Govender, Jeronimo Lameira, Glenn E. M. Maguire, Yasien Sayed, Hendrik G. Kruger (University of KwaZulu-Natal Durban, Universidade Federal do Pará, University of the Witwatersrand)
publication · 1 week ago
First Enantiospecific Syntheses of Marine Merosesquiterpenes Neopetrosiquinones A and B: Evaluation of Biological Activity
by Ikram Chayboun, Ettahir Boulifa, Ahmed Ibn Mansour, Fernando Rodriguez-Serrano, Esther Carrasco, Pablo Juan Alvarez, Rachid Chahboun, Enrique Alvarez-Manzaneda (Université Abdelmalek Essaâdi)
publication · 1 week ago
Discovery of potent and selective nonplanar tankyrase inhibiting nicotinamide mimics
by Lari Lehtiö, Perumal Yogeeswari, Yves Nkizinkiko, B. V. S. Suneel Kumar, Variam Ullas Jeankumar, Teemu Haikarainen, Jarkko Koivunen, Chanduri Madhuri, Harikanth Venkannagari, Ezeogo Obaji, Taina Pihlajaniemi, Dharmarajan Sriram (Birla Institute of Technology and Science-Pilani Hyderabad campus, University of Oulu)
publication · 1 week ago
Human Metabolite Lamotrigine‐N2 ‐glucuronide Is the Principal Source of Lamotrigine-Derived Compounds in Wastewater Treatment Plants and Surface Water
by Bozo Zonja, Sandra Perez, DamiàBarceló (Tecnològic de la Universitat de Girona, Institute of Environmental Assessment and Water Research)
publication · 1 week ago
Synthesis and Antiplasmodial Evaluation of Analogues Based on the Tricyclic Core of Thiaplakortones A–D
by Rohan A. Davis, Brett D. Schwartz, Mark J. Coster, Tina S. Skinner-Adams, Katherine T. Andrews, Jonathan M. White (Griffith University, University of Melbourne)
publication · 1 week ago
Molecular mechanisms behind the antimicrobial activity of hop iso-α-acids in Lactobacillus brevis
by Benjamin C. Schurr, Hannes Hahne, Bernhard Kuster, Jürgen Behr, Rudi F. Vogel (Technische Universität München)
publication · 1 week ago
Predicting persistence in the sediment compartment with a new automatic software based on the k-Nearest Neighbor (k-NN) algorithm
by Fabiola Pizzo, Anna Lombardo, Alberto Manganaro, Alberto Pogliaghi, Emilio Benfenatia (IRCCS Laboratory of Environmental Chemistry and Toxicology)
publication · 1 week ago
Development of a Peptidomimetic Antagonist of Neuropeptide FF Receptors for the Prevention of Opioid-Induced Hyperalgesia
by Jean-Paul Humbert, Severine Schneider, Isabelle Bertin, Patrick Wagner, Martine Schmitt, Emilie Laboureyras, Benoît Petit-Demouliere, Elodie Schneider, Catherine Mollereau, Guy Simonnet, Jean-Jacques Bourguignon, Fredéric Bihel (University of Strasbourg, University of Bordeaux, University of Toulouse)
publication · 1 week ago
Conjugates of γ-Carbolines & Phenothiazine as new selective inhibitors of butyrylcholinesterase and blockers of NMDA receptors for Alzheimer Disease
by Galina F. Makhaeva, Sofya V. Lushchekina, Natalia P. Boltneva, Vladimir B. Sokolov, Vladimir V. Grigoriev, Olga G. Serebryakova, Ekaterina A. Vikhareva, AlexeyYu. Aksinenko, George E. Barreto, Gjumrakch Aliev, Sergey O. Bachurin (Russian Academy of Sciences, Pontifical Xavierian University, Autonomous University of Chile, GALLY International Biomedical Research Consulting LLC, University of Atlanta)
publication · 1 week ago
Head-to-Head Comparison of Anti- Inflammatory Performance of Known Natural Products In Vitro
by Iris E. Allijn, Stefan F. C. Vaessen, Linda C. Quarles van Ufford, Kees J. Beukelman, Menno P. J. de Winther, Gert Storm, Raymond M. Schiffelers (University of Applied Sciences, University of Twente, Academic Medical Center, PhytoGeniX BV, Bunnik, The Netherlands)
publication · 1 week ago
Triggered-release nanocapsules for drug delivery to the lungs
by Jasminder Chana, Ben Forbes, Stuart A. Jones (King’s College London)
publication · 1 week ago
A k-NN Algorithm for Predicting Oral Sub-Chronic Toxicity in the Rat
by Emilio Benfenati, Domenico Gadaleta, Fabiola Pizzo, Anna Lombardo, Angelo Carotti, Sylvia E. Escher, Orazio Nicolotti (Università degli Studi di Bari)
publication · 1 week ago
Mastering tricyclic ring systems for desirable functional cannabinoid activity
by Philippe Diaz, Ravil R. Petrov, Lindsay Knight, Shao-Rui Chen, Jim Wager-Miller, Steven W. McDaniel, Fanny Diaz, Francis Barth, Hui-Lin Pan, Ken Mackie, Claudio N. Cavasotto (University of Montana)
publication · 1 week ago
An Evolutionary Algorithm for de Novo Optimization of Functional Transition Metal Compounds
by Yunhan Chu, Wouter Heyndrickx, Giovanni Occhipinti, Vidar R. Jensen, Bjørn K. Alsberg (University of Bergen, University of Science and Technology)
publication · 1 week ago
Extracting Conformational Ensembles of Small Molecules from Molecular Dynamics Simulations: Ampicillin as a Test Case
by Giuliano Malloci, Giovanni Serra, Andrea Bosin, Attilio Vittorio Vargiu (Cittadella Universitaria, University of Cagliari)
publication · 1 week ago
Novel ligands of Choline Acetyltransferase designed by in silico molecular docking, hologram QSAR and lead optimization
by Rajnish Kumar, Bengt Långström, Taher Darreh-Shori (Uppsala University, Karolinska Institute)
publication · 1 week ago
Analysis of non-peptidic compounds as potential malarial inhibitors against Plasmodial cysteine proteases via integrated virtual screening workflow
by Thommas M. Musyoka, Aquillah M. Kanzi, Kevin A. Lobb, Özlem Tastan Bishop (University of Pretoria, University of Rhodes)
publication · 1 week ago
The role of human CYP2C8 in the metabolizing of montelukast-like compounds: a computational study
by Rahim Ghadari (University of Tabriz)
publication · 1 week ago
Bespoke affinity ligands for the purification of therapeutic proteins
by Graziella El Khoury, Christopher R. Lowe, Basmah Khogeer, Chen Chen, Kheng T Ng, Shaleem I Jacob (University of Cambridge)
publication · 1 week ago
Hexylacrylate-based mixed-mode monolith, a stationary phase for the nano-HPLC separation of structurally related enkephalins
by Ayat Abbood, Christine Herrenknecht, Gaëlle Proczek, Stéphanie Descroix, Jordi Rodrigo, Myriam Taverna, Claire Smadja (Université Paris-Sud, Centre National pour la Recherche Scientifique (CNRS))
publication · 2 weeks ago
MitoBlue: A Nontoxic and Photostable Blue-Emitting Dye That Selectively Labels Functional Mitochondria
by Mateo I. Sánchez, José Martínez-Costas, José L. Mascareñas, M. Eugenio Vázquez (Universidade de Santiago de Compostela)
publication · 2 weeks ago
Comprehensive structural analysis of the open and closed conformations of Theileria annulata enolase by molecular modelling and docking
by Ozal Mutlu, Sinem Yakarsonmez, Emrah Sariyer, Ozkan Danis, Basak Yuce-Dursun, Murat Topuzogullari, Ekrem Akbulut, Direk Turgut-Balik (Marmara University, Yıldız Technical University, Tunceli University)
publication · 2 weeks ago
One hydrogen bond does not a separation make, or does it? Resolution of amines by diacetoneketogulonic acid
by Nikoletta B. Báthori, Luigi R. Nassimbeni, Jacco van de Streek (University of Copenhagen, Cape Peninsula University of Technology)
publication · 2 weeks ago
Chemical Compounds and Biological Activity of an Extract from Bougainvillea X Buttiana (Var. Rose) Holttum and Stand
by RIGOBERTO VILLANUEVA GUERRERO, RODOLFO ABARCA-VARGAS, VERA L. PETRICEVICH (UAEM)
publication · 2 weeks ago
Combined In Situ and In Silico Studies of Guest Intercalation into the Layered Double Hydroxide [LiAl2(OH)6]X·yH2O
by Abdessamad Kaassis, Si-Min Xu, David G. Evans, Gareth R. Williams, Min Wei, Xue Duan (University College London, Beijing University)
publication · 2 weeks ago
A Comparative Study of 2D UMI and 3D Zernike Shape Descriptor for ATS Drugs Identification
by Satrya Fajri Pratama, Azah Kamilah Muda, Yun-Huoy Choo, Ajith Abraham (Technical University of Malaysia Malacca)
publication · 2 weeks ago
Prediction of human volume of distribution values for drugs using linear and nonlinear quantitative structure pharmacokinetic relationship models
by Vijay K. Agrawal, Bruno Louis (Sultan Qaboos University Hospital)
presentation · 1 month ago
ChemAxon Prodcut Portfolio
by Ákos Tarcsay (ChemAxon)
presentation · 1 month ago
Travelling in Time with ChemAxon
by Daniel Bonniot de Ruisselet (ChemAxon)