ChemAxon - Software Solutions and Services for Chemistry & Biology

Total publications: 875

publication · 6 days ago

A novel cluster of C5-curcuminoids: design, synthesis, in vitro antiproliferative activity and DNA binding of bis(arylidene)-4-cyclanone derivatives based on 4-hydroxycyclohexanone scaffold

by Péter Horváth, Imre Huber, István Zupkó, András Gyovai, Eszter Kiss, Gergely Gulyás‑Fekete, János Schmidt, Pál Perjési (Semmelweis University, University of Szeged, University of Pécs)

publication · 1 week ago

Identification of Unknown Antiandrogenic Compounds in Surface Waters by Effect-Directed Analysis (EDA) Using a Parallel Fractionation Approach

by Martin Krauss, Werner Brack, Matthias Muschket, Carolina Di Paolo, Andrew J. Tindall, Gerald Touak, Audrey Phan, Kristina Kirchner, Thomas-Benjamin Seiler, Henner Hollert (Helmholtz Centre for Environmental Research, RWTH Aachen University)

publication · 4 weeks ago

Design, Synthesis, and Biological Evaluation of a New Series of Carvedilol Derivatives That Protect Sensory Hair Cells from Aminoglycoside-Induced Damage by Blocking the Mechanoelectrical Transducer Channel

by Simon E. Ward, Molly O’Reilly, Nerissa K. Kirkwood, Emma J. Kenyon, Rosemary Huckvale, Daire M. Cantillon, Simon J. Waddell, Guy P. Richardson, Corne J. Kros, Marco Derudas (University of Sussex, Cardiff University)

publication · 4 weeks ago

Neo-Chlorogenic Acid: Conformational and Molecular Analysis by Semi-Empirical Methods

by Caio Henrique Alexandre Roberto, Emmanuel Silva Marinho, Othon Souto Campos (Ceara State University)

publication · 4 weeks ago

Functionalised bicyclic tetramates derived from cysteine as antibacterial agents

by Tharindi D. Panduwawala, Sarosh Iqbal, Amber L. Thompson, Miroslav Genov, Alexander Pretsch, Dagmar Pretsch, Shuang Liu, Richard H. Ebright, Alison Howells, Anthony Maxwell, Mark G. Moloney (University of Oxford, Norwich Research Park, The Oxford Science Park, Rutgers University)

publication · 4 weeks ago

A Multi-Technique Investigation of a New Macroacyclic Schiff Base Ligand and its Cd(II), Zn(II) and Cu(II) Complexes

by Reza Golbedaghi, Licinia L. G. Justino, Rui Fausto, Soraya Safarabadi, Maryam Alvandic (University of Coimbra, Payame Noor University, Hamedan University of Medical Sciences)

publication · 1 month ago

Characterization of the Penetration of the Blood–Brain Barrier by High-Performance Liquid Chromatography (HPLC) Using a Stationary Phase with an Immobilized Artificial Membrane

by Rafael Dolezal, Kamil Kuca, Ondrej Soukup, Natalie Karaskova, Karel Musil, Martin Novak, Nadezhda V. Maltsevskaya, David Malinak, Karel Kolar, Jana Zdarova Karasova (University of Hradec Kralove, Charles University, University of Defense Hradec Kralove)

publication · 1 month ago

Investigation of New Orexin 2 Receptor Modulators Using In Silico and In Vitro Methods

by Jana Janockova, Rafael Dolezal, Eugenie Nepovimova, Tereza Kobrlova, Marketa Benkova, Kamil Kuca, Jan Konecny, Eva Mezeiova, Michaela Melikova, Vendula Hepnarova, Avi Ring, Ondrej Soukup, Jan Korabecny (University Hospital Hradec Kralove, University of Defence, University of Hradec Kralove)

publication · 1 month ago

Intracellular Drug Bioavailability: Effect of Neutral Lipids and Phospholipids

by Per Artursson, André Mateus, Pär Matsson, Andrea Treyer, Jacek R Wisniewski, Hinnerk Boriss (Uppsala University, Max Planck Institute of Biochemistry, Sovicell GmbH, Science for Life Laboratory Drug Discovery and Development Platform)

publication · 1 month ago

Structural Characterization of Agonist Binding to Protease- Activated Receptor 2 through Mutagenesis and Computational Modeling

by Jens Carlsson, Amanda J. Kennedy, Flavio Ballante, Johan R. Johansson, Graeme Milligan, Linda Sundstrom, Anneli Nordqvist (AstraZeneca, Uppsala University, University of Glasgow)

publication · 1 month ago

Organoarsenicals in poultry litter: Detection, fate, and toxicity

by Kiranmayi P. Mangalgiri, Asok Adak, Lee Blaney (University of Maryland, Indian Institute of Chemical Technology)

publication · 1 month ago

Conjugates of methylene blue with y-carboline derivatives as new multifunctional agents for the treatment of neurodegenerative diseases

by Rudy J. Richardson, Galina F. Makhaeva, Sofya V. Lushchekina, Natalia P. Boltneva, Vladimir B. Sokolov, Gjumrakch Aliev, Sergey O. Bachurin, Elena F. Shevtsova, Nadezhda V. Kovaleva, Elena V. Rudakova, Ludmila G. Dubova, Vladimir P. Fisenko, Daria V. Vinogradova, Alexey Yu. Aksinenko (Russian Academy of Sciences, University of Michigan, GALLY International Biomedical Research Consulting LLC, University of Atlanta)

publication · 1 month ago

Synthesis, molecular docking and biological evaluation of N,N-disubstituted 2-aminothiazolines as a new class of butyrylcholinesterase and carboxylesterase inhibitors

by Rudy J. Richardson, Galina F. Makhaeva, Sofya V. Lushchekina, Natalia P. Boltneva, Olga G. Serebryakova, Sergey O. Bachurin, Tatyana S. Stupina, Alexey A. Terentiev, Igor V. Serkov, Alexey N. Proshin (Russian Academy of Sciences, University of Michigan)

publication · 1 month ago

2‐Phenylquinoline S. aureus NorA Efflux Pump Inhibitors: Evaluation of the Importance of Methoxy Group Introduction

by Katarzyna Kiec-Kononowicz, Gniewomir Latacz, Tommaso Felicetti, Rolando Cannalire, Donatella Pietrella, Annamaria Lubelska, Giuseppe Manfroni, Maria Letizia Barreca, Serena Massari, Oriana Tabarrini, Bryan D. Schindler, Glenn W. Kaatz, Violetta Cecchetti, Stefano Sabatini (Jagiellonian University Medical College, University of Perugia, Wayne State University)

publication · 1 month ago

High-throughput screens for agonists of bone morphogenetic protein (BMP) signaling identify potent benzoxazole compounds

by Shayna T. J. Bradford, Egon J. Ranghini, Pil H. Lee, Gregory R. Dressler, Edward Grimley (University of Michigan)

publication · 1 month ago

A novel codrug made of the combination of ethionamide and its potentiating booster: synthesis, self-assembly into nanoparticles and antimycobacterial evaluation

by Didier Desmaële, Alexandra Pastor, Arnaud Machelart, Xue Li, Nicolas Willand, Alain Baulard, Priscille Brodin, Ruxandra Gref (Université Paris-Sud, Centre National pour la Recherche Scientifique (CNRS), Université de Lille)

publication · 1 month ago

ClusterCAD: a computational platform for type I modular polyketide synthase design

by Pierre Baldi, Clara H. Eng, Tyler W.H. Backman, Constance B. Bailey, Christophe Magnan, Hector Garcia Martin, Leonard Katz, Jay D. Keasling (Technical University of Denmark, University of California, Joint BioEnergy Institute, Lawrence Berkeley National Laboratory, Agile BioFoundry)

publication · 1 month ago

Potent 3-Hydroxy-2-Pyridine Aldoxime Reactivators of Organophosphate-Inhibited Cholinesterases with Predicted Blood–Brain Barrier Penetration

publication · 1 month ago

Inhibition of Human Drug Transporter Activities by the Pyrethroid Pesticides Allethrin and Tetramethrin

by Lisa Chedik, Arnaud Bruyere, Marc Le Vee, Bruno Stieger, Claire Denizot, Yannick Parmentier, Sophie Potin, Olivier Fardel (Université de Rennes1, University of Zurich)

publication · 1 month ago

A phenotypic approach to the discovery of compounds that promote non-amyloidogenic processing of the amyloid precursor protein: Toward a new profile of indirect b-secretase inhibitors

by Marion Gay, Caroline Evrard, Florian Descamps, Pascal Carato, Nicolas Renault, Mathilde Coevoet, Sabiha Eddarkaoui, Catherine Baud, Paul-Emmanuel Larchanche, Luc Buee, Jamal El Bakali, Valerie Vingtdeux, Nicolas Sergeant, Patricia Melnyk (Université de Lille)

publication · 1 month ago

Non-blocking modulation contributes to sodium channel inhibition by a covalently attached photoreactive riluzole analog

by András Málnási-Csizmadia, Arpad Mike, Peter Lukacs, Matyas C. Foldi, Luca Valanszki, Emilio Casanova, Beata Biri-Kovacs, Laszlo Nyitray (Eötvös Loránd University, Hungarian Academy of Sciences, Medical University of Vienna, Ludwig Boltzmann Institute for Cancer Research)

publication · 1 month ago

Emerging Fluorescent Molecular Tracers to Guide Intra-Operative Surgical Decision-Making

by Pieterjan Debie, Sophie Hernot (Vrije University Brussel)

publication · 1 month ago

From Click Chemistry to Cross-Coupling: Designer Polymers from One Efficient Reaction

by David H. Howe, Riki M. McDaniel, Andrew J. D. Magenau (Drexel University)

publication · 1 month ago

Aquatic toxicity of several textile dye formulations: Acute and chronic assays with Daphnia magna and Raphidocelis subcapitata

by Emilio Benfenati, Anna Lombardo, Roberta Croce, Filippo Cina, Gregory Crispeyn, Claudia Ileana Cappelli, Matteo Vian, Simone Maiorana, Diego Baderna (IRCCS Laboratory of Environmental Chemistry and Toxicology)

publication · 1 month ago

Temperature-Dependent Estimation of Gibbs Energies Using an Updated Group-Contribution Method

by Bin Du, Zhen Zhang, Sharon Grubner, James T. Yurkovich, Bernhard O. Palsson, Daniel C. Zielinski (University of California San Diego)

publication · 1 month ago

Bimolecular Nucleophilic Substitution Reactions: Predictive Models for Rate Constants and Molecular Reaction Pairs Analysis

by Alexandre Varnek, Timur Gimadiev, Timur Madzhidov, Igor Tetko, Ramil Nugmanov, Iury Casciuc, Olga Klimchuk, Andrey Bodrov, Pavel Polishchuk, Igor Antipin (Helmholtz Zentrum München, Kazan Federal University, University of Strasbourg, German Research Center for Environmental Health (GmbH), Palacky University)

publication · 1 month ago

ISiCLE: A Quantum Chemistry Pipeline for Establishing in Silico Collision Cross Section Libraries

by Ryan S. Renslow, Sean M. Colby, Dennis G. Thomas, Jamie R. Nunez, Douglas J. Baxter, Kurt R. Glaesemann, Joseph M. Brown, Meg A Pirrung, Niranjan Govind, Justin G. Teeguarden, Thomas O. Metz (Pacific Northwest National Laboratory, Oregon State University)

publication · 1 month ago

The Tetrazole Analogue of the Auxin Indole-3-acetic Acid Binds Preferentially to TIR1 and Not AFB5

by Mussa Quareshy, Justyna Prusinska, Martin Kieffer, Kosuke Fukui, Alonso J. Pardal, Silke Lehmann, Patrick Schafer, Charo I. del Genio, Stefan Kepinski, Kenichiro Hayashi, Andrew Marsh, Richard M. Napier (University of Leeds, University of Warwick, Okayama University of Science)

publication · 1 month ago

Analysis of the Frequency and Diversity of 1,3-Dialkylimidazolium Ionic Liquids Appearing in the Literature

by Vincent F. Scalfani, Ali Al Alshaikh, Jason E. Bara (University of Alabama)

publication · 1 month ago

Versatile protein recognition by the encoded display of multiple chemical elements on a constant macrocyclic scaffold

by Dario Neri, Jörg Scheuermann, Yizhou Li, Roberto De Luca, Samuele Cazzamalli, Francesca Pretto, Davor Bajic (ETH Zurich, Swiss Federal Institute of Technology, Chongqing University, Philochem AG)

publication · 1 month ago

Evaluation of an Artificial Neural Network Retention Index Model for Chemical Structure Identification in Nontargeted Metabolomics

by L. Mark Hall, Dennis W. Hill, David F. Grant, Milinda A. Samaraweera (University of Connecticut, Hall Associates Consulting)

publication · 1 month ago

The impact of chloride or bromide ions on the advanced oxidation of atrazine by combined electrolysis and ozonation

by Greg L. Saylor, Margaret J. Kupferle (University of Cincinnati)

publication · 1 month ago

Novel anti-prostate cancer scaffold identified by the combination of in silico and cell-based assays targeting the PI3K-AKT-mTOR pathway

by Carlos Alberto Montanari, Marta Erica Saidel, Karen C. dos Santos, Luis F.P. Nagano, Andrei Leitao (University of Sao Paulo)

publication · 1 month ago

Economical and Simple Preparation of Oleyl Bromide from Commercially Available Olive Oil

by Marcelo D. Preite, Francisco J. Castillo, Claudia M. Urbina, Rodrigo E. Faundez, Juan M. Manriquez, Ivonne A. Chavez (The Pontifical Catholic University of Chile)

publication · 1 month ago

A Structure- and Ligand-Based Virtual Screening of a Database of “Small” Marine Natural Products for the Identification of “Blue” Sigma-2 Receptor Ligands

by Giuseppe Floresta, Emanuele Amata, Carla Barbaraci, Davide Gentile, Rita Turnaturi, Agostino Marrazzo, Antonio Rescifina (University of Catania)

publication · 1 month ago

Morphing of Ibogaine: A Successful Attempt into the Search for Sigma-2 Receptor Ligands

by Giuseppe Floresta, Emanuele Amata, Davide Gentile, Agostino Marrazzo, Antonio Rescifina, Maria Dichiara, Orazio Prezzavento (University of Catania, University of Bari Aldo Moro)

publication · 1 month ago

Fourfold Filtered Statistical/Computational Approach for the Identification of Imidazole Compounds as HO-1 Inhibitors from Natural Products

by Valeria Pittalà, Loredana Salerno, Giuseppe Romeo, Giuseppe Floresta, Emanuele Amata, Davide Gentile, Agostino Marrazzo, Antonio Rescifina (University of Catania, University of Bari Aldo Moro)

publication · 1 month ago

Data Visualization, Regression, Applicability Domains and Inverse Analysis Based on Generative Topographic Mapping

by Hiromasa Kaneko (Meiji University)

publication · 1 month ago

Human Recombinant VEGFR2D4 Biochemical Characterization to Investigate Novel Anti VEGFR2D4 Antibodies for Allosteric Targeting of VEGFR2

by Donatella Diana, Roberto Fattorusso, Rossella Di Stasi, Lucia De Rosa, Luca D. D’Andrea (National Research Council (CNR), Biostructures and Bioimaging (IBB), University in Caserta)

publication · 2 months ago

3D matters! 3D-RISM and 3D convolutional neural network for accurate bioaccumulation prediction

by Maksim Misin, Maxim V. Fedorov, David S. Palmer, Sergey Sosnin (University of Tartu, University of Strathclyde, Skolkovo Institute of Science and Technology)

publication · 2 months ago

Cell-Active Small Molecule Inhibitors of the DNA-Damage Repair Enzyme Poly(ADP-ribose) Glycohydrolase (PARG): Discovery and Optimization of Orally Bioavailable Quinazolinedione Sulfonamides

publication · 2 months ago

Discovery of small molecule inhibitors of adenovirus by disrupting E3-19K/ HLA-A2 interactions

by Michael E. Johnson, Hyun Lee, Jinhong Ren, Nikita R. Dsouza, Hui Deng, Marlene Bouvier (University of Illinois at Chicago)

publication · 2 months ago

Identification of novel small molecule inhibitors against NS2B/NS3 serine protease from Zika virus

by Michael E. Johnson, Amy J. Rice, Hyun Lee, Jinhong Ren, Salvatore Nocadello, Isabel Ojeda, Samuel Light, George Minasov, Jason Vargas, Dhanapalan Nagarathnam, Wayne F. Anderson (University of Illinois at Chicago, Northwestern University)

publication · 2 months ago

Amphiphilic-DNA Platform for the Design of Crystalline Frameworks with Programmable Structure and Functionality

by Ryan A. Brady, Nicholas J. Brooks, Vito Fodera, Pietro Cicuta, Lorenzo Di Michele (University of Cambridge, Imperial College London)

publication · 3 months ago

Indolizine-Based Scaffolds as Efficient and Versatile Tools: Application to the Synthesis of Biotin-Tagged Antiangiogenic Drugs

by Marie Arvin-Berod, Agnes Desroches-Castan, Simon Bonte, Sabine Brugiere, Yohann Coute, ́Laurent Guyon, Jean-Jacques Feige, Isabelle Baussanne, Martine Demeunynck (Grenoble Alps University)

publication · 3 months ago

Machine Learning Methods in Precision Medicine Targeting Epigenetics Diseases

by Shijie Fan, Yu Chen, Cheng Luo, Fanwang Meng (Chinese Academy of Sciences, McMaster University)

publication · 3 months ago

Antibacterial Evaluation and Virtual Screening of New Thiazolyl-Triazole Schiff Bases as Potential DNA-Gyrase Inhibitors

by Cristina Nastasa, Radu Tamaian, Ovidiu Oniga, Brindus Tiperciuc, Dan C. Vodnar, Ioana Ionut, Anca Stana, Daniela Benedec (Iuliu Hatieganu University of Medicine and Pharmacy, SC Biotech Corp SRL, University of Agricultural Sciences and Veterinary Medicine of Cluj-Napoca, National Institute for Research and Development for Cryogenic and Isotopic Technologies)

publication · 3 months ago

5-Arylidene(chromenyl-methylene)-thiazolidinediones: Potential New Agents against Mutant Oncoproteins K-Ras, N-Ras and B-Raf in Colorectal Cancer and Melanoma

by Cristina Nastasa, Radu Tamaian, Ovidiu Oniga, Brindus Tiperciuc (Iuliu Hatieganu University of Medicine and Pharmacy, National Research and Development Institute for Cryogenics and Isotopic Technologies, SC Biotech Corp SRL)

publication · 3 months ago

Computational exploration of molecular receptive fields in the olfactory bulb reveals a glomerulus-centric chemical map

by Jan Soelter, Michael Schmuker, Jan Schumacher, Hartwig Spors (Free University of Berlin, Max-Planck-Institute for Biophysics, University of Hertfordshire, Max-Liebig-University)

publication · 3 months ago

Rapid membrane permeabilization of Listeria monocytogenes and Escherichia coli induced by antibacterial prenylated phenolic compounds from legumes

by Carla Araya-Cloutier, Harry Gruppen, Jean-Paul Vincken, Roan van Ederen, Heidy M.W. den Besten (Wageningen University)

publication · 3 months ago

Passive Permeability of Planar Lipid Bilayers to Organic Anions

by Andrea Ebert, Christof Hannesschlaeger, Kai-Uwe Goss, Peter Pohl (Helmholtz Centre for Environmental Research, Johannes Kepler University Linz, Martin Luther University)

publication · 3 months ago

nAPOLI: a graph-based strategy to detect and visualize conserved protein-ligand interactions in large-scale

by Rafaela S. Ferreira, Alexandre V. Fassio, Lucianna H. Santos, Sabrina A. Silveira, Raquel C. de Melo-Minardi (Federal University of Minas Gerais, University of California, Federal University of Vicosa)

publication · 3 months ago

Outlining migrainous through dihydroergotamine–serotonin receptor interactions using quantum biochemistry

by Jose X. Lima Neto, Vanessa P. Soares-Rachetti, Eudenilson L. Albuquerque, Vinicius Manzoni, Umberto L. Fulco (Federal University of Rio Grande do Norte (UFRN))

publication · 3 months ago

Hitting a moving target: simulation and crystallography study of ATAD2 bromodomain blockers

by Aymeric Dolbois, Laurent Batiste, Lars Wiedmer, Jing Dong, Manuela Brutsch, Danzhi Huang, Nicholas M. Deerain, Ivan Cheng Sanchez, Cristina Nevado, Pawel Sledz, Amedeo Caflisch (University of Zurich)

publication · 3 months ago

Design and Synthesis of Small Molecule Agonists of EphA2 Receptor

by Aaron Petty, Nethrie Idippily, Viharika Bobba, Werner J. Geldenhuysc, Bo Zhong, Bin Sub, Bingcheng Wang (Case Western Reserve University School of Medicine, Cleveland State University, West Virginia University)

publication · 3 months ago

A Computer-Driven Approach to Discover Natural Product Leads for Methicillin-Resistant Staphylococcus aureus Infection Therapy

by Florbela Pereira, Susana P. Gaudêncio, Tiago Dias (NOVA University of Lisbon)

publication · 3 months ago

Machine learning for the prediction of molecular dipole moments obtained by density functional theory

by Florbela Pereira, Joao Aires‐de‐Sousa (NOVA University of Lisbon)

publication · 3 months ago

In Silico HCT116 Human Colon Cancer Cell-Based Models En Route to the Discovery of Lead-Like Anticancer Drugs

by Florbela Pereira, Sara Cruz, Sofia E. Gomes, Pedro M. Borralho, Cecilia M. P. Rodrigues, Susana P. Gaudêncio (University of Lisbon, NOVA University of Lisbon)

publication · 3 months ago

A Ligand-Based Approach to the Discovery of Lead-Like Potassium Channel KV1.3 Inhibitors

by Florbela Pereira, Gilberto Pereira, Beatriz Szwarc, Miguel A. Mondragao, Pedro A. Lima (University of Lisbon, Lima NOVA Medical School)

publication · 3 months ago

A2B Adenosine Receptor Antagonists with Picomolar Potency

by Christa E. Müller, Jie Jiang, Catharina Seel, Ahmed Temirak, Vigneshwaran Namasivayam, Antonella Arridu, Jakub Schabikowski, Younis Baqi, Sonja Hinz, Jorg Hockemeyer (University of Bonn, Jagiellonian University Medical College, Sultan Qaboos University, Shandong University)

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