ChemAxon - Software Solutions and Services for Chemistry & Biology

Total publications: 907

publication · 3 weeks ago

BioTransformer: a comprehensive computational tool for small molecule metabolism prediction and metabolite identifcation

by David S. Wishart, Yannick Djoumbou-Feunang, Jarlei Fiamoncini, Alberto Gil-de-la-Fuente, Russell Greiner, Claudine Manach (University of Alberta)

publication · 3 weeks ago

Allamanda cathartica: A Review of the Phytochemistry, Pharmacology, Toxicology, and Biotechnology

by RODOLFO ABARCA-VARGAS, VERA L. PETRICEVICH (UAEM, University in Cuernavaca)

publication · 3 weeks ago

Bougainvillea Genus: A Review on Phytochemistry, Pharmacology, and Toxicology

by RODOLFO ABARCA-VARGAS, VERA L. PETRICEVICH (UAEM, University in Cuernavaca)

publication · 4 weeks ago

High-performance virtual screening by targeting a high-resolution RNA dynamic ensemble

by Laura R. Ganser, Janghyun Lee, Atul Rangadurai, Dawn K. Merriman, Megan L. Kelly, Aman D. Kansal, Bharathwaj Sathyamoorthy, Hashim M. Al-Hashimi (University of Michigan, Duke University)

publication · 4 weeks ago

Nuclear Receptors Database Including Negative Data (NR-DBIND): A Database Dedicated to Nuclear Receptors Binding Data Including Negative Data and Pharmacological Profile

by Manon Reau, Nathalie Lagarde, Jean-Francois Zagury, Matthieu Montes (Université Paris Diderot (Paris 7))

publication · 4 weeks ago

C-H Functionalizations by Palladium Carboxylates: The Acid Effect

by Jiri Van, Jan Bartacek, Jana Roithova, Jiri Hanusek, Milos Sedlak (University of Pardubice, Radboud University)

publication · 4 weeks ago

Anandamide targets aromatase: A breakthrough on human decidualization

by Marta Almada, Ana Oliveira, Cristina Amaral, Pedro Alexandrino Fernandes, Maria João Ramos, Bruno Fonseca, Georgina Correia-da-Silva, Natercia Teixeira (University of Porto)

publication · 1 month ago

Salt-assisted pyrolysis of covalent organic frameworks to porous heteroatom-doped carbons for supercapacitive energy storage

by Dongwan Yan, Yang Wu, Ryo Kitaura, Kunio Awaga (Nagoya University)

publication · 1 month ago

Terpenoids from Euphorbia pedroi as Multidrug-Resistance Reversers

by Ricardo J Ferreira, Daniel J. V. A. dos Santos, Annamaria Kincses, Mario ́Gajdacs, Gabriella Spengler, Joseph Molnar, ́ Maria-Jose. Ferreira (University of Lisbon, University of Porto, University of Szeged)

publication · 1 month ago

Optimization of Physicochemical Properties for 4‐Anilinoquinoline Inhibitors of Plasmodium falciparum Proliferation

by Naimee Mehta, Lori Ferrins, Susan E. Leed, Richard J. Sciotti, Michael P. Pollastri (Northeastern University, Walter Reed Army Institute for Research)

publication · 1 month ago

Rational Design of Autotaxin Inhibitors by Structural Evolution of Endogenous Modulators

by Andrew J. Morris, Willem-Jan Keune, Frances Potjewyd, Tatjana Heidebrecht, Fernando Salgado-Polo, Simon J. F. Macdonald, Lakshman Chelvarajan, Ahmed Abdel Latif, Sony Soman, Allan J. B. Watson, Craig Jamieson, Anastassis Perrakis (University of Strathclyde, Lexington Veterans Affairs Medical Center, GlaxoSmithKline R&D, The Netherlands Cancer Institute)

publication · 1 month ago

New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS

by Juliane Hollender, Heinz Singer, Karin Kiefer, Adrian Muller (Swiss Federal Institute of Aquatic Science and Technology, Institute of Biogeochemistry and Pollutant Dynamics (IBP))

publication · 1 month ago

5-HT2C Receptor Structures Reveal the Structural Basis of GPCR Polypharmacology

by Bryan L. Roth, Yao Peng, John D. McCorvy, Kasper Harpsoe, Raymond C. Stevens, Zhi-Jie Liu (Chinese Academy of Sciences, Shanghai University, University of North Carolina, University of Copenhagen, University of Southern California, Kunming Medical University)

publication · 1 month ago

Cellular Uptake of the Atypical Antipsychotic Clozapine Is a Carrier- Mediated Process

by Anne T. Nies, Elke Schaeffeler, Matthias Schwab, David Dickens, Steffen Radisch, George N. Chiduza, Athina Giannoudis, Michael J. Cross, Hassan Malik, Rowena L. Sison-Young, Emma L. Wilkinson, Christopher E. Goldring, Munir Pirmohamed (University of Liverpool, University Tübingen, University Hospital Tübingen, Dr. Margarete Fischer-Bosch Institute of Clinical Pharmacology)

publication · 1 month ago

Combined Ligand- and Receptor-Based Virtual Screening Methodology to Identify Structurally Diverse Protein Tyrosine Phosphatase 1B Inhibitors

by Aleix Gimeno, Andrea Ardid‐Ruiz, Maria Jose Ojeda‐Montes, Sarah Tomás‐Hernandez, Adria Cereto‐Massague, Raul Beltran‐Debon, Miquel Mulero, Cristina Valls, Gerard Aragones, Manuel Suarez, Gerard Pujadas, Santiago Garcia‐Vallve (Rovira i Virgili University)

publication · 1 month ago

Synthesis, structural, spectroscopic and DFT study on a palladium(II)- N-heterocyclic carbene complex

by Rukiye Firinci, M. Emin Gunay, Namık Ozdemir, Muharrem Dincer (Adnan Menderes University, Ondokuz Mayıs University)

publication · 1 month ago

Pharmacophore-based screening and drug repurposing exemplified on glycogen synthase kinase-3 inhibitors

by Sorin Avram, Luminita Crisan, Liliana Pacureanu (Institute of Chemistry of the Romanian Academy Timisoara)

publication · 1 month ago

Combined molecular docking and QSAR study of fused heterocyclic herbicide inhibitors of D1 protein in photosystem II of plants

by Simona Funar-Timofei, Ana Borota, Luminita Crisan (Institute of Chemistry of the Romanian Academy Timisoara)

publication · 1 month ago

Removal of amoxicillin from simulated hospital effluents by adsorption using activated carbons prepared from capsules of cashew of Para

by Eder C.Lima, Silvio L.P.Dias, Cibele S. Umpierres, Diana Ramos Lima, Pascal Silas Thue, Ghadir A. El-Chaghaby, Raphaelle Sanches da Silva, Flavio A. Pavan, Camille Biron (Federal University of Rio Grande do Sul (UFRGS), Federal University of Pampa, RCFF-Agricultural Research Center)

publication · 1 month ago

Microwave-activated carbons from tucuma (Astrocaryum aculeatum) seed for efficient removal of 2-nitrophenol from aqueous solutions

by Pascal S.Thue, Eder C.Lima, Silvio L.P.Dias, Cibele S. Umpierres, Glaydson S. dos Reis, Irineu A. S. de Brum, Wagner S. de Alencar, Guilherme L. Dotto (Federal University of Rio Grande do Sul (UFRGS), Federal University of Santa Maria (UFSM), Federal University of South and Southeast of Para (UNIFESSPA))

publication · 1 month ago

Synthesis and in silico evaluation of 1N-methyl-1S-methyl-2- nitroethylene (NMSM) derivatives against Alzheimer disease: to understand their interacting mechanism with acetylcholinesterase

by M. Kannan, P. Manivel, K. Geetha, J. Muthukumaran, H. Surya Prakash Rao, R. Krishna (Pondicherry University)

publication · 1 month ago

Low-molecular-mass nitrophenol-based compounds suitable for the effective tracking of pH gradient in isoelectric focusing

by Filip Dusa, Dana Moravcova, Karel Slais (Czech Academy of Sciences)

publication · 1 month ago

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

by Jinhong Rena, Nikita R. Dsouzab, Hui Dengc, Hyun Leea, Marlene Bouvierc, Michael E. Johnsona (University of Illinois)

publication · 1 month ago

Synthesis, Pharmacology, and Molecular Docking Studies on 6-Desoxo-N-methylmorphinans as Potent Opioid Receptor Agonists

by Maria Dumitrascuta, Tanila Ben Haddou, Elena Guerrieri, Stefan M. Noha, Lea Schlafer, Helmut Schmidhammer, Mariana Spetea (University of Innsbruck)

publication · 3 months ago

Sensitive Analysis of Sialic Acid and Related Compound by Hydrophilic Interaction Liquid Chromatography Using Fluorescence Detection after Derivatization with DBD-PZ

by Akane Kawaski, Makoto Yasuda, Ken-ichi Mawatari, Tomoko Fukuuchi, Noriko Yamaoka, Kiyoko Kaneko, Ryosuke Iijimo, Satoru Yui, Motonobu Satoh, Kazuya Nakagomi (Teikyo University)

publication · 3 months ago

Analysis of the Ligand Efficiency of 4-Thiazolidinone Derivatives with Antitumor Activity

by Patricia Santos Barbosa, Jose Gildo De Lima (Federal University of Pernambuco)

publication · 3 months 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, Jonas Mechelke (Eawag, ETH Zurich)

publication · 3 months ago

Synthesis of Benzannulated Medium-ring Lactams via a Tandem Oxidative Dearomatization-Ring Expansion Reaction

by Derek S. Tan, Tezcan Guney, Todd A. Wenderski, Matthew W. Boudreau (Sloan Kettering Institute)

publication · 3 months ago

Potential of marine natural products against drug-resistant bacterial infections

by Ronald J. Quinn, Usama Ramadan Abdelmohsen, Tobias A Oelschlaeger, Miaomiao Liu, Ebaa M El-Hossary, Mohamed S Donia (University of Würzburg, Griffith University, Princeton University, Minia University, Egyptian Atomic Energy Authority)

publication · 3 months ago

EDCs DataBank: 3D-Structure database of endocrine disrupting chemicals

by Diana Montes-Grajales, Jesus Olivero-Verbel (University of Cartagena)

publication · 3 months ago

Exploring Modifications of an HIV-1 Capsid Inhibitor: Design, Synthesis, and Mechanism of Action

by Li-Zhuang Xu, Ashwanth C. Francis, Megan E. Meuser, Marie Mankowski, Roger G. Ptak, Adel A. Rashad, Gregory B. Melikyan, Simon Cocklin (Drexel University College of Medicine, Southern Research Institute, Emory University)

publication · 3 months ago

Enhanced antimalarial activity of plasmepsin V inhibitors by modification of the P2 position of PEXEL peptidomimetics

by Brad E. Sleebs, Matthew T. O’Neill, Alan F. Cowman, Justin A. Boddey, Kate E. Jarman, William Nguyen, Anthony N. Hodder, Richard Bestel de Lezongard, Peter E. Czabotar, Jennifer K. Thompson, Helene Jousset Sabroux (The University of Melbourne)

publication · 4 months 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 · 4 months 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 months 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 months 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 months 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 months 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 · 5 months 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 · 5 months 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 · 5 months 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 · 5 months 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 · 5 months 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 · 5 months 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 · 5 months 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 · 5 months 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 · 5 months 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 · 5 months 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 · 5 months 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 · 5 months ago

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

publication · 5 months 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 · 5 months 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 · 5 months 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 · 5 months ago

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

by Pieterjan Debie, Sophie Hernot (Vrije University Brussel)

publication · 5 months 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 · 5 months 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 · 5 months 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 · 5 months 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 · 5 months 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 · 5 months 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)

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