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Total publications: 939
publication
·
1 week 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 week 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 week ago
Design, Synthesis, and Characterization of Novel Small Molecules as Broad Range Antischistosomal Agents
by
Anastasia Rugel
,
‡
,
○ Reid S. Tarpley
,
†
,
○ Ambrosio Lopez
,
† Travis Menard
,
† Meghan A. Guzman
,
‡ Alexander B. Taylor
,
§
,
⊥ Xiaohang Cao
,
§ Dmytro Kovalskyy
,
∥ Fredé ric D. Chevalier
,
́ # Timothy J. C. Anderson
,
# P. John Hart
,
⊥
,
∇ Philip T. LoVerde
,
*
,
‡ and Stanton F. McHardy
(
University of Texas at San Antonio
,
Center for Innovative Drug Discovery
,
UT Health San Antonio
,
Texas BioMedical Research Institute
,
Department of Veterans Affairs
,
South Texas Veterans Health Care System
,
X-ray Crystallography Core Laboratory
)
publication
·
7 months ago
How do predicted pKa and solubility values compare to reality?
by
Ákos Tarcsay
publication
·
8 months ago
Markush Editor Brochure
publication
·
10 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
·
10 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
·
11 months ago
Visualizing complex compounds in lab research - matching ELN with hosted Marvin JS for digitization
publication
·
11 months 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
·
11 months 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
·
11 months 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
·
11 months 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
·
11 months 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
·
11 months 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
·
11 months 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
·
11 months 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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