ChemAxon - Software Solutions and Services for Chemistry & Biology

Total posts by Marvin: 211

publication · 1 year ago

Secondary Metabolites from Cissampelos, A Possible Source for New Leads with Anti-Inflammatory Activity

by Francisco Jaime Bezerra Mendonça Júnior, José Maria Barbosa Filho, Luciana Scotti, Marcus Tullius Scotti, Mateus F. Alves, Sílvia A. L. de Melo, Sócrates G. dos Santos, Margareth de F. F. M. Diniz (Federal University of Paraiba, State University of Paraiba)

publication · 1 year ago

Design, preparation and application of a Pirkle-type chiral stationary phase for enantioseparation of some racemic organic acids and molecular dynamics studies

by Reşit Çakmak, Selami Ercan, Murat Sünkür, Hayrullah Yılmaz, Giray Topal (Batman University, Dicle University)

publication · 1 year ago

Emerging investigators series: occurrence and fate of emerging organic contaminants in wastewater treatment plants with an enhanced nitrification step

by Yue Xing, Yaochun Yu, Yujie Men (University of Illinois)

publication · 1 year ago

Synthesis and biological evaluation of lipophilic teicoplanin pseudoaglycon derivatives containing a substituted triazole function

by Zsolt Szűcs, Magdolna Csávás, Erzsébet Rőth, Anikó Borbás, Gyula Batta, Florent Perret, Eszter Ostorházi, Réka Szatmári, Evelien Vanderlinden, Lieve Naesens, Pál Herczegh (Semmelweis University, KU Leuven, University of Debrecen, Université Lyon)

publication · 1 year ago

Discovery of LRE1 as a specific and allosteric inhibitor of soluble adenylyl cyclase

publication · 1 year ago

Thermal Diffusion of Nucleotides

by Zilin Wang, Hartmut Kriegs, Simone Wiegand (Forschungszentrum Jülich GmbH)

publication · 1 year 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 · 1 year 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 · 1 year 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 · 1 year 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 · 1 year 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 · 1 year 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 · 1 year 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 · 1 year 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 · 1 year 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 · 1 year 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 · 1 year 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 · 1 year 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 · 1 year 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 · 1 year 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 · 1 year 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 · 1 year 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 · 1 year 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 · 1 year 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 · 1 year ago

Antivirulent and Antibiofilm Salicylidene Acylhydrazide Complexes in Solution and at Interfaces

by Shoghik Hakobyan (Umeå University)

news · 1 year ago

Bio-ITech integrates ChemAxon's chemical editor Marvin JS - adding chemistry support to their ELN

(ChemAxon, Bio-ITech)

press release

publication · 1 year 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 · 1 year 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, Zsolt Szűcs, Borbála Balla, Gábor Vasas, Attila Kiss-Szikszai (University of Debrecen)

publication · 1 year 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 year 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 year 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 year 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 year 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 year 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 year 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 year 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 year 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 year 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 year 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 year 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 year 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 year 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 year 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 year 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 year 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 year 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 year 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 year ago

Triggered-release nanocapsules for drug delivery to the lungs

by Jasminder Chana, Ben Forbes, Stuart A. Jones (King’s College London)

publication · 1 year 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 year 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 year 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 year 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 year 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 year 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 year ago

The role of human CYP2C8 in the metabolizing of montelukast-like compounds: a computational study

by Rahim Ghadari (University of Tabriz)

publication · 1 year 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 year 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 · 1 year 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 · 1 year 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 · 1 year 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)

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