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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
)
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