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Total publications: 777

publication · 12 hours 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 · 5 days ago
In-silico profiling of the biological activities of Amaryllidaceae alkaloids
by Eman Shawky (Alexandria University)
publication · 5 days 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 · 5 days 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 · 5 days 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 · 3 weeks 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 · 3 weeks 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 · 3 weeks 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 · 3 weeks 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 · 3 weeks 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 · 3 weeks 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 · 3 weeks 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 · 4 weeks 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 · 4 weeks 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 · 4 weeks 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 · 1 month 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 · 1 month 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 · 1 month 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 · 2 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 · 2 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 · 2 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 · 2 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 · 3 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 · 3 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 · 3 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 · 3 months ago
In Silico Identification of JMJD3 Demethylase Inhibitors
by C. Esposito, L. Wiedmer, A. Caflisch (University of Zurich)
publication · 3 months ago
P-Type Low-Molecular-Weight Hydrogelators
by Emily R. Draper, Bart Dietrich, Christopher Brasnett, Stephen Sproules, Tom O. McDonald, Annela M. Seddon, and Dave J. Adams (University of Liverpool, University of Glasgow, University of Bristol)
publication · 3 months ago
Potential of marine natural products against drug-resistant fungal, viral, and parasitic infections
by Ronald J. Quinn, Usama Ramadan Abdelmohsen, Srikkanth Balasubramanian, Tobias A Oelschlaeger, Tanja Grkovic, Ngoc B Pham, Ute Hentschel (University of Würzburg, Griffith University, Minia University, Christian Albrechts University)
publication · 3 months ago
Highly Potent, Stable, and Selective Dimeric Hetarylpropylguanidine-Type Histamine H2 Receptor Agonists
by Steffen Pockes, David Wifling, Max Keller, Armin Buschauer, Sigurd Elz (University of Regensburg)
publication · 3 months ago
Atom-by-atom tuning of the electrostatic potassiumchannel modulator dehydroabietic acid
by Nina E. Ottosson, Malin Silverå Ejneby, Xiongyu Wu, Peter Konradsson, Fredrik Elinder, E. Peter Munger, Ingemar Lundstrom (Linköping University)
publication · 3 months ago
Ranking docking poses by graph matching of protein–ligand interactions: lessons learned from the D3R Grand Challenge 2
by Guillaume Bret, Didier Rognan, Priscila da Silva Figueiredo Celestino Gomes, Franck Da Silva (Universidade Federal do Rio de Janeiro, Centre National pour la Recherche Scientifique (CNRS), University of Strasbourg)
publication · 3 months ago
Integrated In Silico Fragment-Based Drug Design: Case Study with Allosteric Modulators on Metabotropic Glutamate Receptor 5
by Xiang-Qun Xie, Yuemin Bian, Zhiwei Feng, Peng Yang (University of Pittsburgh)
publication · 4 months ago
Rapid Method Development in Hydrophilic Interaction Liquid Chromatography for Pharmaceutical Analysis
by Maryam Taraji, Paul R. Haddad, Ruth I.J. Amos, Mohammad Talebi, Roman Szucs, John W. Dolan, Christopher A. Pohl (Australian Centre for Research on Separation Science, University of Tasmania)
publication · 4 months ago
Chemometric-assisted method development in hydrophilic interaction liquid chromatography: A review
by Maryam Taraji, Paul R. Haddad, Ruth I.J. Amos, Mohammad Talebi, Roman Szucs, John W. Dolan, Christopher A. Pohl (Australian Centre for Research on Separation Science, University of Tasmania)
publication · 4 months ago
Use of dual-filtering to create training sets leading to improved accuracy in quantitative structure-retention relationships modelling for hydrophilic interaction liquid chromatographic systems
by Maryam Taraji, Paul R. Haddad, Ruth I.J. Amos, Mohammad Talebi, Roman Szucs, John W. Dolan, Christopher A. Pohl (Australian Centre for Research on Separation Science, University of Tasmania)
publication · 4 months ago
Interpretable correlation descriptors for quantitative structure-activity relationships
by Benson M Spowage, Craig L Bruce, Jonathan D Hirst (AstraZeneca, University of Nottingham)
publication · 4 months ago
Updates in Rhea: SPARQLing biochemical reaction data
by Anne Morgat, Elisabeth Coudert, Alan Bridge, Ioannis Xenarios, Thierry Lombardot, Kristina B Axelsen, Lucila Aimo, Nevila Hyka-Nouspikel, Anne Niknejad, Alex Ignatchenko, Nicole Redaschi (SIB Swiss Institute of Bioinformatics, EMBL-EBI, University of Geneva)
publication · 4 months ago
Bisphosphonate-Linked TrkB Agonist: Cochlea-Targeted Delivery of a Neurotrophic Agent as a Strategy for the Treatment of Hearing Loss
by Judith S. Kempfle, Kim Nguyen, Christine Hamadani, Nicholas Koen, Albert S. Edge, Boris A. Kashemirov, David H. Jung, Charles E. McKenna (Harvard Medical School, University of Tübingen Medical Center, University of Southern California)
publication · 4 months ago
Bar adsorptive microextraction (BAE) coated with mixed sorbent phases—Enhanced selectivity for the determination of non-steroidal anti-inflammatory drugs in real matrices in combination with capillary electrophoresis
by S.M. Ahmad, C. Almeida, N.R. Neng, J.M.F. Nogueira (Universidade de Lisboa)
publication · 4 months ago
Comparative Evaluation of Covalent Docking Tools
by György M. Keserű, ́György G. Ferenczy, Andrea Scarpino (Hungarian Academy of Sciences)
publication · 4 months ago
Minimalist Approach to Design of ComplexityEnriched Bioactive Small Molecules: Discovery of Phenanthrenoid Mimics as Antiproliferative Agents
by Fernando Alonso, Maria Josefina Quezada, Gabriel F. Gola, Victoria Richmond, Gabriela M. Cabrera, Andrea A. Barquero, Javier A. Ramirez (University of Buenos Aires)
publication · 4 months ago
Synthesis, Docking Simulation, Biological Evaluations and 3D-QSAR Study of 1,4-Dihydropyridines as Calcium Channel Blockers
by Tarek Fathy El-Moselhy, Peter Ayoub Sidhom, Eman Ahmed Esmat, Nageh Ahmed El-Mahdyb (Tanta University)
publication · 4 months ago
Revealing dye and dye-drug aggregation into nano-entities using NMR
by Jayadeepa R. Murugesana, Fatma Shahouta, Marwa Dlima, M. Michele Langellab, Ernesto Cuadra-Foyb, Pat Forgioneb, Steven R. LaPlantea (University of Quebec, Concordia University)
publication · 4 months ago
Site of metabolism prediction for oxidation reactions mediated by oxidoreductases based on chemical bond
by Shuaibing He, Manman Li, Hongyu Wang, Wenkang Yu, Wenjing He, Yun Wang, Yanjiang Qiao (Beijing University, Xinjiang Medical University Institute of TCM)
publication · 4 months ago
Platinum(II)-thiosemicarbazone drugs override the cell resistance due to glutathione; assessment of their activity against human adenocarcinoma cells
by M. Poyraz, S. Demirayak, C. N. Banti, M. J. Manos, N. Kourkoumelis, S. K. Hadjikakou (Afyon Kocatepe University, University of Ioannina, Medipol University)
publication · 4 months ago
The Catch-22 of Predicting hERG Blockade Using Publicly Accessible Bioactivity Data
by Robert Preissner, Vishal B. Siramshetty, Qiaofeng Chen, Prashanth Devarakonda (Freie Universität Berlin, University Medicine Berlin, berlin)
publication · 4 months ago
Design, Synthesis and Anti-inflammatory Activity of Derivatives 10-R-3-Aryl-6,7-dihydro-2H-[1,2,4] triazino[2,3-c]quinazolin-2-ones of Spiro-fused Cyclic Frameworks
by Oleksandra Kolomoets, Оleksii Voskoboynik, Oleksii Antypenko, Galyna Berest, Inna Nosulenko, Vitaliy Palchikov, Olexandr Karpenko, Sergiy Kovalenko (Zaporizhzhya State Medical University, Oles Honchar Dnipropetrovsk National University)
publication · 5 months ago
Screening of Pesticide and Biocide Patterns As Risk Drivers in Sediments of Major European River Mouths: Ubiquitous or River Basin-Specific Contamination?
by Martin Krauss, Tobias Schulze, Werner Brack, Wibke Busch, Riccardo Massei, Lena Schinkel, Hendrik Wolschke, Maike Bitsch (Helmholtz Centre for Environmental Research, Aachen University)
publication · 5 months ago
Hybrid Pharmacophore Design, Molecular Docking, Synthesis, and Biological Evaluation of Novel Aldimine-Type Schiff Base Derivatives as Tubulin Polymerization Inhibitor
by Alieh Ameri, Ghadamali Khodarahmi, Farshid Hassanzadeh, Hamid Forootanfar, GholamHosein Hakimelahi (Kerman University of Medical Sciences)
publication · 5 months ago
Fluorescence detection and removal of copper from water using a biobased and biodegradable 2D soft material
by Meng Li, Zhijiang Liu, Shuwen Wang, David G. Calatayud, Wei-Hong Zhu, Tony D. James, Lidong Wang, Boyang Mao, Hui-Ning Xiao (East China University of Science and Technology, University of Manchester, North China Electric Power University, University of Bath)
publication · 5 months ago
A comparison of equilibrium and kinetic passive sampling for monitoring of aquatic organic contaminants in German rivers
by Yoonah Jeong, Andreas Schäffer, Kilian Smith (Korea Institute of Science and Technology, Aachen University)
publication · 5 months ago
Antiparasitic activity of new gibbilimbol analogues and SAR analysis through efficiency and statistical methods
by Marina T. Varela, Maiara M. Romaneli, Marta L. Lima, Samanta E.T. Borborema, Andre G. Tempone, João P.S. Fernandes (University of Sao Paulo, Instituto Adolfo Lutz)
publication · 5 months ago
A drug pocket at the lipid bilayer–potassium channel interface
by Erik Lindahl, Nina E. Ottosson, Malin Silverå Ejneby, Xiongyu Wu, Samira Yazdi, Peter Konradsson, Fredrik Elinder (Stockholm University, Linköping University)
publication · 5 months ago
Improvement of Cell Permeability of Human Neuronal Nitric Oxide Synthase Inhibitors Using Potent and Selective 2‑AminopyridineBased Scaffolds with a Fluorobenzene Linker
by Ha T. Do, Heng-Yen Wang, Huiying Li, Georges Chreifi, Thomas L. Poulos, Richard B. Silverman (University of California, Northwestern University)
publication · 5 months 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, Novartis Institutes for Tropical Diseases)
publication · 5 months ago
Microwave-assisted diastereoselective two-step three-component synthesis for rapid access to drug-like libraries of substituted 3-amino-b-lactams
by Guido V. Janssen, Joyce A.C. van den Heuvel, Rik P. Megens, Jorg C.J. Benningshof, Huib Ovaa (Leiden University Medical Center, Netherlands Cancer Institute)
publication · 5 months ago
A Novel Model to Predict Infinite Dilution Solubility Coefficients in Glassy Polymers
by Mikhail Goubko, Oleg Miloserdov, Yuri Yampolskii, Alexander Alentiev, Victoria Ryzhikh (Russian Academy of Sciences)
publication · 5 months ago
LC-UV-HRMS dereplication of secondary metabolites from Brazilian Vernonieae (Asteraceae) species supported through in-house database
by Marilia Elias Gallon, Olakunle Adeboye Jaiyesimi, Leonardo Gobbo-Neto (University of Sao Paulo)
publication · 5 months ago
Synthesis of a Fluorescent Analogue of Paclitaxel that Selectively Binds Microtubules and Sensitively Detects Efflux by P-Glycoprotein
by Molly M. Lee, Zhe Gao, Blake R. Peterson (The University of Kansas)
publication · 5 months ago
Towards the systematic crystallisation of molecular ionic cocrystals: insights from computed crystal form landscapes
by Sharmarke Mohamed, Ahmad A. Alwan, Tomislav Friščić, Andrew J. Morris, Mihails Arhangelskis (Khalifa University of Science and Technology, McGill University, University of Birmingham)