ChemAxon - Software Solutions and Services for Chemistry & Biology

Total publications: 811

publication · 22 hours ago

Tandem Mass Spectrometry and Ion Mobility Reveals Structural Insight into Eicosanoid Product Ion Formation

by James P. Di Giovanni, Robert M. Barkley, David N. M. Jones, Joseph A. Hankin, Robert C. Murphy (University of Colorado Denver)

publication · 22 hours 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 · 23 hours ago

Vacuum-assisted evaporative concentration combined with LC-HRMS/MS for ultra-trace-level screening of organic micropollutants in environmental water samples

by Philipp Longree, Juliane Hollender, Heinz Singer, Jonas Mechelke (Eawag, Swiss Federal Institute of Aquatic Science and Technology, ETH Zurich)

publication · 23 hours ago

Internal Concentrations in Gammarids Reveal Increased Risk of Organic Micropollutants in Wastewater-Impacted Streams

by Juliane Hollender, Nicole A. Munz, Qiuguo Fu, Christian Stamm (Eawag, Swiss Federal Institute of Aquatic Science and Technology, ETH Zurich)

publication · 23 hours ago

Revealing the Conformational Preferences of Proteinogenic Glutamic Acid Derivatives in Solution by 1 H NMR Spectroscopy and Theoretical Calculations

by Weslley G. D. P. Silva, Claudio F. Tormena, Roberto Rittner (University of Campinas, University of Manitoba)

publication · 1 day ago

Multicomponent crystals of nitrofurazone – when more is less

by Nikoletta B. Báthori, Kudzaishe N. Sharara, Kudzanai Nyamayaro, Merrill M. Wicht, Gerhard A. Venter (Cape Peninsula University of Technology, University of Cape Town)

publication · 1 day ago

Acemetacin–phosphatidylcholine interactions are determined by the drug ionization state

by Catarina Pereira-Leite, Claudia Nunes, Debora Grahl, Jose C. Bozelli Jr., Shirley Schreier, Christina S. Kamma-Lorger, Iolanda M. Cuccovia, Salette Reis (University of Porto, University of Sao Paulo, McMaster University)

publication · 1 day ago

QSAR Development for Plasma Protein Binding: Influence of the Ionization State

by Alessandra Roncaglioni, Emilio Benfenati, Domenico Gadaleta, Cosimo Toma, Andrey Toropov, Alla Toropova, Marco Marzo (Istituto di Ricerche Farmacologiche Mario Negri IRCCS)

publication · 3 days ago

Foodinformatics: Quantitative Structure-Property Relationship Modeling of Volatile Organic Compounds in Peppers

by Cristian Rojas, Pablo R. Duchowicz, Eduardo A. Castro (The Institute of Theoretical and Applied Physicochemical Research (INIFTA), University of Azuay)

publication · 3 days ago

Performance of combined fragmentation and retention prediction for the identification of organic micropollutants by LC-HRMS

by Martin Krauss, Tobias Schulze, Werner Brack, Emma L. Schymanski, Meng Hu, Erik Muller, Christoph Ruttkies (Eawag, Helmholtz Centre for Environmental Research, RWTH Aachen University, University of Luxembourg, Leibniz Institute of Plant Biochemistry)

publication · 3 days ago

Synthesis of glyceryl glycosides related to A-type prymnesin toxins

by Edward S. Hems, Sergey A. Nepogodiev, Martin Rejzek, Robert A. Field (John Innes Centre, Norwich Research Park)

publication · 3 days ago

Discovery of potent and selective inhibitors of the Escherichia coli M1- aminopeptidase via multicomponent solid-phase synthesis of tetrazole-peptidomimetics

publication · 4 days ago

Combined Ligand and Fragment-based Drug Design of Selective Histone Deacetylase – 6 Inhibitors

by Danica Agbaba, Katarina Nikolic, Dusan Ruzic, Milos Petkovic, A. Ganesan (University of Belgrade, University of East Anglia)

publication · 4 days ago

QSARs to predict adsorption affinity of organic micropollutants for activated carbon and b-cyclodextrin polymer adsorbents

by Max J.Klemes, Scott Steinschneider, William R.Dichtel, Damian E.Helbling, Yuhan Ling (Northwestern University, Cornell University)

publication · 4 days ago

Transport of N‐Nitrosamines through a Reverse Osmosis Membrane: Role of Molecular Size & Nitrogen Atoms

by Takahiro Fujioka, Hitoshi Kodamatani, Long D. Nghiem, Takuji Shintani (Nagasaki University, Kagoshima University, University of Technology Ultimo, Kobe University)

publication · 4 days ago

Designing High-Refractive Index Polymers Using Materials Informatics

by Vishwesh Venkatraman, Bjorn Kare Alsberg (Norwegian University of Life Science)

publication · 6 days ago

Quantum chemistry reveals thermodynamic principles of redox biochemistry

by Alán Aspuru-Guzik, Elad Noor, Arren Bar-Even, Avi Flamholz, Adrian Jinich, Haniu Ren, Sung-Jin Kim, Benjamin Sanchez-Lengeling, Charles A. R. Cotton (Weill Cornell Medical College, Harvard University, Massachusetts General Hospital, ETH Zurich, University of Toronto, University of California, Worcester Polytechnic Institute, Vector Institute, Canadian Institute for Advanced Research (CIFAR))

publication · 6 days ago

Identification of a selective inhibitor of human monocarboxylate transporter 4

by Yuya Futagi, Masaki Kobayashi, Katsuya Narumi, Ayako Furugen, Ken Iseki (Hokkaido University, Japan Society for the Promotion of Science (JSPS))

publication · 6 days ago

The flexible cytoplasmic loop 3 contributes to the substrate affinity of human monocarboxylate transporters

by Yuya Futagi, Shotaro Sasaki, Masaki Kobayashi, Katsuya Narumi, Ayako Furugen, Ken Iseki (Hokkaido University)

publication · 6 days ago

Synthesis, molecular modelling studies and biological evaluation of new oxoeicosanoid receptor 1 agonists

by Tomasz Maciej Stepniewski, Mariona Torrens-Fontanals, Ismael Rodriguez-Espigares, Toni Giorgino, Karoline G. Primdahl, Anders Vik, Yngve Stenstrøm, Jana Selent, Trond Vidar Hansen (University of Oslo, Pompeu Fabra University, Hospital del Mar Medical Research Institute, Norwegian University of Life Science)

publication · 6 days ago

Inhibitory effects of arylcoumarin derivatives on Bacteroides fragilis D-lactate dehydrogenase

by Ozal Mutlu, Ozkan Danis, Basak Yuce-Dursun, Erennur Ugurel, Cihan Gunduz, Dilek Turgut-Balik (Marmara University, Yıldız Technical University, Manhattan College)

publication · 6 days ago

Far-Red and Near-Infrared Seminaphthofluorophores for Targeted Pancreatic Cancer Imaging

by Lei Wang, Connor W. Barth, Martha Sibrian-Vazquez, Jorge O. Escobedo, Mark Lowry, John Muschler, Haiyan Li, Summer L. Gibbs, Robert M. Strongin (Oregon Health & Science University, Portland State University, Knight Cancer Institute)

publication · 3 weeks ago

Small Molecule Efflux Pump Inhibitors in Mycobacterium tuberculosis: A Rational Drug Design Perspective

by Erika Kapp, Sarel F. Malan, Jacques Joubert, Samantha L. Sampson (University of the Western Cape, University of Stellenbosh)

publication · 3 weeks ago

Purified NADH-cytochrome b5 reductase is a novel superoxide anion source inhibited by apocynin: sensitivity to nitric oxide and peroxynitrite

by Alejandro K. Samhan-Arias, Carlos Gutierrez-Merino (University of Extremadura)

publication · 3 weeks ago

Chemical characterization and ecotoxicity of three soil foaming agents used in mechanized tunneling

by Emilio Benfenati, Alberto Pogliaghi, Diego Baderna, Eleonora Lomazzi, Alice Passoni, Maria Ifigeneia Petoumenou, Renzo Bagnati, Marco Lodi, Aldo Viarengo, Susanna Sforzini, Roberto Fanelli (IRCCS Laboratory of Environmental Chemistry and Toxicology, University of Piemonte Orientale “A. Avogadro”)

publication · 3 weeks 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 · 3 weeks ago

Privileged substructures for anti-sickling activity via cheminformatic analysis

by Chanin Nantasenamat, Watshara Shoombuatong, Veda Prachayasittikul, Nuttapat Anuwongcharoen, Chuleeporn Phanus-umporn (Mahidol University)

publication · 3 weeks ago

LigQ: A Webserver to Select and Prepare Ligands for Virtual 2 Screening

by Xavier Barril, Marcelo A. Marti, Adrian G. Turjanski, Leandro Radusky, Sergio Ruiz-Carmona, Carlos Modenutti (University of Buenos Aires, University of Barcelona, Catalan Institution for Research and Advanced Studies (ICREA))

publication · 3 weeks ago

In Silico Fragment-Based Design Identifies Subfamily B1 Metallo-B- lactamase Inhibitors

by Christopher J. Schofield, Colin W. G. Fishwick, Ricky Cain, Jurgen Brem, David Zollman, Michael A. McDonough, Rachel M. Johnson, James Spencer, Anne Makena, Martine I. Abboud, Samuel Cahill, Sook Y. Lee, Peter J. McHugh (University of Leeds, University of Oxford, University of Bristol, John Radcliffe Hospital)

publication · 1 month ago

PSMA-targeted contrast agents for intraoperative imaging of prostate cancer

by Jeong Heon Lee, Kai Bao, Georges El Fakhri, Hak Soo Choi, Homan Kang, Kate Park (Harvard Medical School, Massachusetts General Hospital, Shenyang Pharmaceutical University)

publication · 1 month ago

Site-Specific In Vivo Bioorthogonal Ligation via Chemical Modulation

by Heebeom Koo, Jeong Heon Lee, Kai Bao, Yunshan Wu, Georges El Fakhri, Maged Henary, Seok Hyun Yun, Hak Soo Choi (Harvard Medical School, Massachusetts General Hospital, The Catholic University of Korea, Georgia State University, Gordon Center for Medical Imaging, Wellman Center for Photomedicine)

publication · 1 month ago

Structural insights into serotonin receptor ligands polypharmacology

by Andrzej J. Bojarski, Grzegorz Satala, Sabina Podlewska, Rafał Kafel, Enza Lacivita, Albert J. Kooistra, Márton Vass, Chris de Graaf, Marcello Leopoldo, Stefan Mordalski (Università degli Studi di Bari, Polish Academy of Sciences, VU University Amsterdam, Amsterdam Institute for Molecules)

publication · 1 month ago

Optimization of pyrazole-containing 1,2,4-triazolo-[3,4-b] thiadiazines, a new class of STAT3 pathway inhibitors

by Peter Wipf, Paul A. Johnston, Matthew G. LaPorte, Zhuzhu Wang, Raffaele Colombo, Atefeh Garzan, Vsevolod A. Peshkov, Mary Liang, Mark E. Schurdak, Malabika Sen, Daniel P. Camarco, Yun Hua, Netanya I. Pollock, John S. Laz, Jennifer R. Grandis, Donna M. Huryn (University of Pittsburgh, University of Virginia)

publication · 1 month ago

Inhibition of Androgen Receptor Function and Level in Castration-Resistant Prostate Cancer Cells by 2-[(isoxazol-4-ylmethyl)thio]- 1-(4-phenylpiperazin-1-yl)ethanone

by Peter Wipf, Khalid Z. Masoodi, Kurtis Eisermann, Zhenyu Yang, Javid A. Dar, Laura E. Pascal, Minh Nguyen, Katherine O’Malley, Erica Parrinello, Firuz G. Feturi, Alex N. Kenefake, Joel B. Nelson, Paul A. Johnston, Zhou Wang (University of Pittsburgh, Kent State University, University of Pittsburgh School of Medicine, Central South University, King Saud University)

publication · 1 month ago

Cascade Ligand- and Structure-Based Virtual Screening to Identify New Trypanocidal Compounds Inhibiting Putrescine Uptake

by Alan Talevi, Lucas N. Alberca, María L. Sbaraglini, Juan Francisco Morales, Roque Dietrich, María D. Ruiz, Agustina M. Pino Martínez, Cristian G. Miranda, Laura Fraccaroli, Catalina D. Alba Soto, Carolina Carrillo, Pablo H. Palestro (National University of La Plata, University of Buenos Aires, Argentinean National Council of Scientific and Technical Research)

publication · 1 month ago

In-silico profiling of the biological activities of Amaryllidaceae alkaloids

by Eman Shawky (Alexandria University)

publication · 1 month ago

Immunomodulatory Action of Substituted 1,3,4-Thiadiazines on the Course of Myocardial Infarction

by Alexey P. Sarapultsev, Pavel M. Vassiliev, Petr A. Sarapultsev, Oleg N. Chupakhin, Laura R. Ianalieva, Larisa P. Sidorova (Volgograd State Medical University, Ural Branch of RAS)

publication · 1 month ago

Crystal structure of thebaine 6-O-demethylase from the morphine biosynthesis pathway

by Anna Kluzaa, Ewa Niedzialkowskaa, Katarzyna Kurpiewskaa, Zuzanna Wojdylaa, Matthew Quesnea, Ewa Kota, Przemyslaw J. Porebskia, Tomasz Borowski (Jagiellonian University, Polish Academy of Sciences)

publication · 1 month ago

Synthesis of Jacaranone-Derived Nitrogenous Cyclohexadienones and Their Antiproliferative and Antiprotozoal Activities

by Marcel Kaiser, Armin Presse, Gunda Lainer, Nadine Kretschmer, Wolfgang Schuehly, Marc-Manuel Kalt, Robert Saf (University of Graz)

publication · 2 months ago

Structural and Thermodynamic Basis of (+)-α-Pinene Binding to Human Cytochrome P450 2B6

by P. Ross Wilderman, Manish B. Shah, Hyun-Hee Jang, C. David Stout, James R. Halpert (The Scripps Research Institute, University of California)

publication · 2 months ago

Structure Property Relationships of Carboxylic Acid Isosteres

by Craig J. Thomas, Pierrik Lassalas, Bryant Gay, Caroline Lasfargeas, Michael J. James, Van Tran, Krishna G. Vijayendran, Kurt R. Brunden, Marisa C. Kozlowski, Amos B. Smith, Donna M. Huryn Carlo Ballatore (University of Pennsylvania, National Institutes of Health (NIH))

publication · 2 months ago

Synthesis by Click Reactions and Antiplasmodial Activity of Lupeol 1,2,3-Triazole Derivatives

by Tatiane F. Borgati, Guilherme R. Pereira, Geraldo C. Brandao, Juliana O. Santos, Dayane Aparecida M. Fernandes, Renata C. de Paula, Maria Fernanda A. do Nascimento, Luciana F. Soares, Julio César D. Lopes, Jose D. de Souza Filhoe, Alaide B. de Oliveira (Federal University of Minas Gerais, Federal University of Uberlandia)

publication · 2 months ago

Biological activities of extracts from Aspidosperma subincanum Mart. and in silico prediction for inhibition of acetylcholinesterase

by Julio Cesar Dias Lopes, Marina Pereira Rocha, Priscilla Rodrigues Valadares Campana, Denise de Oliveira Scoaris, Vera Lucia de Almeida, Andreia Fonseca Silva, Luc Pieters, Claudia Gontijo Silva (University of Antwerp, Federal University of Minas Gerais)

publication · 2 months ago

Bitter and sweet tasting molecules: It's complicated

by Masha Y. Niv, Antonella Di Pizio, Yaron Ben Shoshan-Galeczki, John E. Hayes (The Hebrew University, The Pennsylvania State University)

publication · 2 months ago

Syntheses of Novel 4-Substituted N-(5-amino-1H- 1,2,4-triazol-3-yl)pyridine-3-sulfonamide Derivatives with Potential Antifungal Activity

by Krzysztof Szafranski, Jaroslaw Slawinski, Anna Kedzia, Ewa Kwapisz (Medical University of Gdansk)

publication · 2 months ago

ISiCLE: A molecular collision cross section calculation pipeline for establishing large in silico reference libraries for compound identification

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 · 2 months ago

Metagenomic discovery of a novel transaminase for valorization of monoaromatic compounds

by Sandip V. Pawar, Steven J. Hallam, Vikramaditya G. Yadav (University of British Columbia, Punjab University)

publication · 2 months ago

Optimization of a 1,3,4-oxadiazole series for inhibition of Ca2þ/ calmodulin-stimulated activity of adenylyl cyclases 1 and 8 for the treatment of chronic pain

by Jatinder Kaur, Monica Soto-Velasquez, Zhong Ding, Ahmadreza Ghanbarpour, Markus A. Lill, Richard M. van Rijn, Val J. Watts, Daniel P. Flaherty (Purdue University)

publication · 2 months ago

Novel medium-throughput technique for investigating drug-cyclodextrin complexation by pH-metric titration using the partition coefficient method

by György T. Balogh, Lajos Szentee, Gergo Dargo, Krisztina Boros, Laszlo Peter, Milo Malanga, Tamas Sohajda (Richter Gedeon, Hungarian Academy of Sciences, Budapest University of Technology and Economics, Cyclolab Cyclodextrin Research and Development Ltd)

publication · 2 months ago

Low-basicity 5-HT7 Receptor Agonists Synthesized Using the van Leusen Multicomponent Protocol

by Katarzyna Kiec-Kononowicz, Rafał Kurczab, Andrzej J. Bojarski, Jakub Staron, Grzegorz Satala, Ryszard Bugno, Adam S. Hogendorf, Agata Hogendorf, Tomasz Lenda, Maria Walczak, Gniewomir Latacz, Jadwiga Handzlik, Joanna M. Wieronska, Monika Wozniak, Paulina Cieslik (Jagiellonian University Medical College, Polish Academy of Sciences)

publication · 2 months ago

Halogen bonding enhances activity in a series of dual 5-HT6/D2 ligands designed in a hybrid bioisostere generation/virtual screening protocol

by Rafał Kurczab, Andrzej J. Bojarski, Jakub Staron, Dawid Warszycki, Grzegorz Satala, Ryszard Bugno, Adam Hogendorf (Institute of Pharmacology Polish Academy of Sciences, Institute of Pharmacology PAS)

publication · 2 months ago

Enhancing glycan isomer separations with metal ions and positive and negative polarity ion mobility spectrometry-mass spectrometry analyses

by Xueyun Zheng, Xing Zhang, Nathaniel S. Schocker, Ryan S. Renslow, Daniel J. Orton, Jamal Khamsi, Roger A. Ashmus, Igor C. Almeida, Keqi Tang, Catherine E. Costello, Richard D. Smith, Katja Michael, Erin S. Baker (University of Texas at El Paso, Pacific Northwest National Laboratory, University of Colorado, Boston University School of Medicine)

publication · 3 months ago

Removal of polar organic micropollutants by pilot-scale reverse osmosis drinking water treatment

by Vittorio Albergamo, Bastiaan Blankert, Emile R. Cornelissen, Bas Hofs, Willem-Jan Knibbe, Walter van der Meer, Pim de Voogt (Ghent University, Nanyang Technological University, University of Twente, University of Amsterdam, Oasen Drinking Water Company, KWR Watercycle Research Institute)

publication · 3 months ago

On the Mechanism of Action of Anti-Inflammatory Activity of Hypericin: An In Silico Study Pointing to the Relevance of Janus Kinases Inhibition

by Gabriele Cruciani, Luca Dellafiora, Gianni Galaverna, Chiara Dall’Asta, Renato Bruni (University of Perugia, University of Parma)

publication · 4 months ago

A computer-based prediction platform for the reaction of ozone with organic compounds in aqueous solution: kinetics and mechanisms

by Minju Lee, Lorenz C. Blum, Emanuel Schmid, Kathrin Fennerc, Urs von Gunten (Eawag, École Polytechnique Fédérale de Lausanne, ETH Zurich, University of Zurich)

publication · 4 months ago

Orthologue chemical space and its influence on target prediction

by Andreas Bender, Fredrik Svensson, Lewis H. Mervin, Avid M. Afzal, Ola Engkvist, Krishna C. Bulusu, Leen Kalash, Mike A. Firth, Ian Barrett (AstraZeneca, University of Cambridge, AstraZeneca R&D Gothenburg)

publication · 4 months ago

A Homodimer Model Can Resolve the Conundrum as to How Cytochrome P450 Oxidoreductase and Cytochrome b5 Compete for the Same Binding Site on Cytochrome P450c17

by Michael W. Parker, Jessica K. Holien, Alan J. Conley, C. Jo Corbin, Raymond J. Rodgers, Lisandra L. Martin (Monash University, University of California Davis, University of Melbourne, University of Adelaide, St. Vincent's Institute of Medical Research)

publication · 4 months ago

Design, Modeling, Synthesis and in Vitro Evaluation of New DPP-IV Inhibitors

by Ahmed S. Mehanna, Rachit M. Shah, Moataz A. Hendawy (University of Minnesota, MCPHS University)

publication · 4 months 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 · 4 months ago

In Silico Identification of JMJD3 Demethylase Inhibitors

by C. Esposito, L. Wiedmer, A. Caflisch (University of Zurich)

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