ChemAxon - Software Solutions and Services for Chemistry & Biology

Total publications: 939

publication · 1 month ago

Preparation of CTAB-functionalized aqai stalk and its efficient application as adsorbent for the removal of Direct Blue 15 and Direct Red 23 dyes from aqueous media

by Eder C.Lima, Silvio L.P.Dias, Glaydson S. dos Reis, Guilherme L. Dotto, Flavio A. Pavan, Fernando M. Kasperiski, Janaina B. da Costa, Mariene R. Cunha, Carine S. Correa (Federal University of Rio Grande do Sul (UFRGS), Federal University of Santa Maria (UFSM), Federal University of Pampa (UNIPAMPA))

publication · 1 month ago

Efficient acetaminophen removal from water and hospital effluents treatment by activated carbons derived from Brazil nutshells

by Pascal S.Thue, Eder C.Lima, Cibele S. Umpierres, Glaydson S. dos Reis, Diana R.Lima, Ahmad Hosseini-Bandegharaei, Ytallo R.T.de Albuquerque, Silvio L.P.Diasa, Hai NguyenTran (Federal University of Rio Grande do Sul (UFRGS), Sabzevar University of Medical Sciences, Islamic Azad University, The French Institute of Science and Technology for Transport, Spatial Planning, Development, and Networks (IFSTTAR), Institute of Fundamental and Applied Sciences, Duy Tan University)

publication · 1 month ago

Design, Synthesis, and Characterization of Novel Small Molecules as Broad Range Antischistosomal Agents

publication · 8 months ago

How do predicted pKa and solubility values compare to reality?

by Ákos Tarcsay

publication · 9 months ago

Markush Editor Brochure

publication · 11 months ago

N-haloacetyl phenothiazines and derivatives: Preparation, characterization and structure-activity relationship for antifungal activity

by Gabriela P. Sarmiento, M. Florencia Martini, Roxana G. Vitale, Lucas E. Fabian, Javier Afeltra, Daniel Vega, Graciela Y. Moltrasio, Albertina G. Moglioni (University of Buenos Aires CONICET)

publication · 11 months ago

Theoretical exploration of 2,20-bipyridines as electro-active compounds in flow batteries

by Carlos Amador-Bedolla, Mariano Sanchez-Castellanos, Martha M. Flores-Leonar, Zaahel Mata-Pinzon, Humberto G. Laguna, Karl M. Garcia-Ruiz, Sergio S. Rozenel, Victor M. Ugalde-Saldivar, Rafael Moreno-Esparza, Joep J. H. Pijpers

publication · 1 year ago

Visualizing complex compounds in lab research - matching ELN with hosted Marvin JS for digitization

publication · 1 year ago

Enhancing Molecular Promiscuity Evaluation Through Assay Profiles

by Sorin Avram, Alina Bora, Ramona Curpan, Cristian Neanu, Liliana Halip (Institute of Chemistry of the Romanian Academy Timisoara)

publication · 1 year ago

Discovery of an antivirulence compound that reverses β-lactam resistance in MRSA

by Omar M. El-Halfawy, Eric D. Brown, Tomasz L. Czarny, Ronald S. Flannagan, Jonathan Day, José Carlos Bozelli Jr., Robert C. Kuiack, Ahmed Salim, Philip Eckert, Richard M. Epand, Martin J. McGavin, Michael G. Organ, David E. Heinrichs (University of Ottawa, McMaster University, Alexandria University, University of Western Ontario, York University)

publication · 1 year ago

Construction of histidine-containing hydrocarbon stapled cell penetrating peptides for in vitro and in vivo delivery of siRNAs

by Soonsil Hyun, Yoonhwa Choi, Ha Neul Lee, Changki Lee, Donghoon Oh, Dong-Ki Lee, Changjin Lee, Yan Lee, Jaehoon Yu (Vanderbilt University Medical Center, Seoul National University)

publication · 1 year ago

Chemical Reactivity Properties, pKa Values, AGEs Inhibitor Abilities and Bioactivity Scores of the Mirabamides A–H Peptides of Marine Origin Studied by Means of Conceptual DFT

by Norma Flores-Holguín, Juan Frau, Daniel Glossman-Mitnik (Universitat de les Illes Balears)

publication · 1 year ago

Calculation of the Global and Local Conceptual DFT Indices for the Prediction of the Chemical Reactivity Properties of Papuamides A–F Marine Drugs

by Norma Flores-Holguín, Juan Frau, Daniel Glossman-Mitnik (Universitat de les Illes Balears)

publication · 1 year ago

Assessment of river sediment toxicity: Combining empirical zebrafish embryotoxicity testing with in silico toxicity characterization

by Sanja Babić, Josip Barišić, Draženka Stipaničev, Siniša Repec, Mario Lovrić, Olga Malev, Dalma Martinović-Weigelt, Rozelindra Čož-Rakovac, Göran Klobučar (University of St Thomas, University of Zagreb)

publication · 1 year ago

Adsorption of perfluoroalkyl substances (PFAS) in groundwater by granular activated carbons: Roles of hydrophobicity of PFAS and carbon characteristics

by Minkyu Park, Shimin Wu, Israel J. Lopez, Joseph Y. Chang, Tanju Karanfil, Shane A. Snyder (Nanyang Technological University, University of Arizona, Clemson University)

publication · 1 year ago

Evaluation of commercially available styrene-co-maleic acid polymers for the extraction of membrane proteins from spinach chloroplast thylakoids

by Olena Korotych, Jyotirmoy Mondal, Kerim M. Gattás-Asfura, Jessica Hendricks, Barry D. Bruce (University of Florida, University of Tennessee at Knoxville)

publication · 1 year ago

Development of QSAR machine learning-based models to forecast the effect of substances on malignant melanoma cells

by Robert Ancuceanu, Mihaela Dinu, Iana Neaga, Fekete Gyula Laszlo, Daniel Boda (Carol Davila University of Medicine and Pharmacy, University of Medicine and Pharmacy of Targu Mureş)

publication · 1 year ago

Picogram per liter quantification of pyrethroid and organophosphate insecticides in surface waters: a result of large enrichment with liquid–liquid extraction and gas chromatography coupled to mass spectrometry using atmospheric pressure chemical ionization

by Juliane Hollender, Heinz Singer, Andrea Rösch, Birgit Beck (Eawag, Swiss Federal Institute of Aquatic Science and Technology, ETH Zurich)

publication · 1 year ago

Sorption and Desorption Mechanisms of Cationic and Zwitterionic Per- and Polyfluoroalkyl Substances in Natural Soils: Thermodynamics and Hysteresis

by Feng Xiao, Bosen Jin, Svetlana A. Golovko, Mikhail Y. Golovko, Baoshan Xing (University of Massachusetts, University of North Dakota)

publication · 1 year ago

Estimating metabolic equilibrium constants: 2 Progress and future challenges

by Bin Du, Bernhard O. Palsson, Daniel C. Zielinski (Technical University of Denmark, University of California)

publication · 1 year ago

Current computational methods for predicting protein interactions of natural products

by Aurelien F. A. Moumbock, Stefan Günther, Jianyu Li, Pankaj Mishra, Mingjie Gao (Albert-Ludwigs-University Freiburg)

publication · 1 year ago

Neonicotinoid insecticide design: molecular docking, multiple chemometric approaches, and toxicity relationship with Cowpea aphids

by Simona Funar-Timofei, Takahiro Suzuki, Alina Bora (Toyo University, Institute of Chemistry Timisoara of the Romanian Academy)

publication · 1 year ago

Prediction and Interpretable Visualization of Retrosynthetic Reactions using Graph Convolutional Networks

by Yasushi Okuno, Shoichi Ishida, Kei Terayama, Ryosuke Kojima, Kiyosei Takasu (Kyoto University)

publication · 1 year ago

Ligand-Based Virtual Screening Using Tailored Ensembles: A Prioritization Tool for Dual A2A Adenosine Receptor Antagonists / Monoamine Oxidase B Inhibitors

by Yunierkis Pérez-Castillo, Maykel Cruz-Monteagudo, Aliuska Morales Helguera, M. Natalia D.S. Cordeiroc, Eduardo Tejerad, Cesar Paz-y-Minod, Aminael Sanchez-Rodriguez, Marta Teijeira Bautista, Evys Ancede-Gallardo, Fernando Cagide, Fernanda Borges (Central University of Las Villas, University of Porto)

publication · 1 year ago

Following the oxidation state of organosulfur compounds with NMR: Experimental data versus DFT calculations and database-powered NMR prediction

by P.W. Szafranski, M. E. Trybula, P.Kasza, M. T. Cegla (Jagiellonian University Medical College, Polish Academy of Sciences, Royal Institute of Technology)

publication · 1 year ago

Codrug Approach for the Potential Treatment of EML4-ALK Positive Lung Cancer

by Aimie E. Garces, Mohammed Al-Hayali, Jong Bong Lee, Jiaxin Li, Pavel Gershkovich, Tracey D. Bradshaw, Michael J. Stocks (University Park Nottingham)

publication · 1 year ago

In silico study of 4- phosphorylated derivatives of 1,3-oxazole as inhibitors of Candida albicans fructose-1,6- bisphosphate aldolase II

by Ivan V. Semenyuta, Oleksandr L. Kobzar, Diana M. Hodyna, Volodymyr S. Brovarets, Larysa O. Metelytsia (National Academy of Sciences of Ukraine)

publication · 1 year ago

Identifying new topoisomerase II poison scafolds by combining publicly available toxicity data and 2D/3D-based virtual screening

by Adrián Kalászi, Petra Heffeter, Dániel Szisz, Anna Lovrics, Csaba Magyar, Gergely Szakács, Veronika F. S. Pape (ChemAxon, University of Vienna)

publication · 1 year 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 · 1 year ago

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

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

publication · 1 year ago

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

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

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

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

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

publication · 1 year 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 · 1 year 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)

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