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Identification of Novel Serotonin Transporter Compounds by Virtual Screening

Mari Gabrielsen, Rafał Kurczab, Agata Siwek, Małgorzata Wolak, Aina W. Ravna, Kurt Kristiansen, Irina Kufareva, Ruben Abagyan, Gabriel Nowak, Zdzisław Chilmonczyk, Ingebrigt Sylte, Andrzej J. Bojarski
2014 Journal of Chemical Information and Modeling  
The serotonin (5-hydroxytryptamine, 5-HT) transporter (SERT) plays an essential role in the termination of serotonergic neurotransmission by removing 5-HT from the synaptic cleft into the presynaptic neuron  ...  Following virtual screening (VS), selected compounds were evaluated using in vitro screening and full binding assays and an in silico hit-to-lead (H2L) screening was performed to obtain analogues of the  ...  One approach for identification of novel compounds is virtual screening (VS), i.e., the rapid, in silico assessment of large compound libraries, which may be performed using ligand-and/or structure-based  ... 
doi:10.1021/ci400742s pmid:24521202 pmcid:PMC3982395 fatcat:pbxb47lzsfbnzbgdhvlsticfzy

Identification of dual active agents targeting 5-HT1A and SERT by combinatorial virtual screening methods

Panpan Wang, Fengyuan Yang, Hong Yang, Xiaofei Xu, Duo Liu, Weiwei Xue, Feng Zhu, Feng Liu, Dong-Hoon Lee, Ricardo Lagoa, Sandeep Kumar
2015 Bio-medical materials and engineering  
This work applied a combinatorial virtual screening method (CVSM) by integrating multiple tools.  ...  Statistic analysis reveals that CVSM surpasses single virtual screening methods in terms of hit rates and enrichment factors.  ...  Acknowledgment We gratefully acknowledge the research support of the National Natural Science  ... 
doi:10.3233/bme-151529 pmid:26406003 fatcat:ukplf52tczdgdhiqhn6rmf4r2q

Identification of a Novel Selective Serotonin Reuptake Inhibitor by Coupling Monoamine Transporter-Based Virtual Screening and Rational Molecular Hybridization

Tammy L. Nolan, David J. Lapinsky, Jeffery N. Talbot, Martín Indarte, Yi Liu, Sankar Manepalli, Laura M. Geffert, Mary Ellen Amos, Phillip N. Taylor, Jeffry D. Madura, Christopher K. Surratt
2011 ACS Chemical Neuroscience  
Ligand virtual screening (VS) using the vestibular binding pocket of a three-dimensional (3-D) monoamine transporter (MAT) computational model followed by in vitro pharmacology led to the identification  ...  This proof of concept study highlights MAT virtual screening as a powerful tool for identifying novel inhibitor chemotypes and chemical fragments for rational inhibitor design.  ...  transporter protein; hSERT, plasma membrane human serotonin transporter protein; hNET, plasma membrane human norepinephrine transporter protein; SSRI, selective serotonin reuptake inhibitor; VS, virtual  ... 
doi:10.1021/cn200044x pmid:21966587 pmcid:PMC3181111 fatcat:l6kiw7v25rg3niz4bw6ylr43py

Monoamine Transporter Structure, Function, Dynamics, and Drug Discovery: A Computational Perspective

Sankar Manepalli, Christopher K. Surratt, Jeffry D. Madura, Tammy L. Nolan
2012 AAPS Journal  
With credible MAT models finally in hand, structure-based virtual screening for novel ligands is yielding lead compounds toward the development of new medications for psychostimulant dependence, attention  ...  With the breakthrough crystallization of the bacterial leucine transporter protein LeuT, the first available X-ray structure for the neurotransmitter/sodium symporter family, development of 3-D computational  ...  Virtual screening for novel MAT ligands.  ... 
doi:10.1208/s12248-012-9391-0 pmid:22918625 pmcid:PMC3475841 fatcat:l5d76qd6pbfdvnjtqvlucnlwae

Designing modulators of monoamine transporters using virtual screening techniques

Ole V. Mortensen, Sandhya Kortagere
2015 Frontiers in Pharmacology  
sites using virtual screening techniques.  ...  Designing novel modulators of MAT function have been limited by the lack of three dimensional structure information of the individual MATs.  ...  Acknowledgments This work was supported by NIH grant R01MH106912 to OM and SK.  ... 
doi:10.3389/fphar.2015.00223 pmid:26483692 pmcid:PMC4586420 fatcat:iqwz4hyls5ftfltg3r2xwa5ope

Drug Design for CNS Diseases: Polypharmacological Profiling of Compounds Using Cheminformatic, 3D-QSAR and Virtual Screening Methodologies

Katarina Nikolic, Lazaros Mavridis, Teodora Djikic, Jelica Vucicevic, Danica Agbaba, Kemal Yelekci, John B. O. Mitchell
2016 Frontiers in Neuroscience  
• QSAR, virtual screening and docking methods increase the potential of rational drug design The diverse cerebral mechanisms implicated in Central Nervous System (CNS) diseases together with the heterogeneous  ...  , and also retard the progression of neurodegeneration by inhibiting amyloid aggregation.  ...  ACKNOWLEDGMENTS Support was kindly provided by the EU COST Action CM1103. DA, KN, and JV kindly acknowledge national  ... 
doi:10.3389/fnins.2016.00265 pmid:27375423 pmcid:PMC4901078 fatcat:f7capvm2wnhmnmmlbj6bfui57u

Novel Molecular Targets of Antidepressants

Małgorzata Jarończyk, Jarosław Walory
2022 Molecules  
This review is a survey of molecular targets for antidepressants in the CNS and computer based strategies to discover novel compounds with antidepressant activity.  ...  Several computational approaches such as molecular docking, molecular dynamics, and virtual screening are useful for elucidating the mechanism of drug action and are important for drug design.  ...  Virtual screening of large and chemically diverse compound libraries using computational methods is one of the most commonly used strategies in drug discovery [180] .  ... 
doi:10.3390/molecules27020533 pmid:35056845 pmcid:PMC8778443 fatcat:trcnogpclvb53izsiu2nvms2v4

Discovery of New Classes of Glycine transporter 2 (GlyT2) Inhibitors and Study of GlyT2 Selectivity by Combination of Novel Structural Based Virtual Screening Approach and Free Energy Perturbation (FEP+) Calculations [article]

Filip Fratev, Manuel Miranda-Arango, Elvia Padilla, Suman Sirimulla
2019 bioRxiv   pre-print
), using a newly designed virtual screening (VS) protocol that combines a structure-based pharmacophore and docking screens.  ...  In our current work, we discovered a new set of promising hits that inhibit the glycine transport at nano and micromolar activity and have excellent selectivity over GlyT1 (as shown by in vitro studies  ...  Hernandez) at The University of Texas at El Paso for assistance in using the Chanti cluster.  ... 
doi:10.1101/510487 fatcat:iwvbn2exdrbh3pnuyfdxx4fbei

Discovery of Novel Selective Serotonin Reuptake Inhibitors through Development of a Protein-Based Pharmacophore

Sankar Manepalli, Laura M. Geffert, Christopher K. Surratt, Jeffry D. Madura
2011 Journal of Chemical Information and Modeling  
Virtual screening (VS) of a small molecule structural library using the generated SERT computational model yielded candidate ligands of diverse scaffolds.  ...  The serotonin transporter (SERT), a member of the neurotransmitter sodium symporter (NSS) family, is responsible for the reuptake of serotonin from the synaptic cleft to maintain neurotransmitter homeostasis  ...  This work was supported by NIDA grants DA026350 (to C.K.S) and NIH grant DA027806, Department of Education equipment grants P116Z050331 and P116Z080180 (to J.D.M).  ... 
doi:10.1021/ci200280m pmid:21834587 pmcid:PMC3183329 fatcat:uj2yn4jjqrgaha5jnf5rfq5l7a

Overcoming Depression with 5-HT2A Receptor Ligands

Agata Zięba, Piotr Stępnicki, Dariusz Matosiuk, Agnieszka A. Kaczor
2021 International Journal of Molecular Sciences  
Recent medicinal chemistry findings on the structure and function of the serotonin 2A (5-HT2A) receptor facilitated design and discovery of novel compounds with antidepressant action.  ...  Moreover, it presents an overview of recently conducted virtual screening campaigns aiming to identify novel, potent 5-HT2A receptor ligands and additional data on currently synthesized ligands acting  ...  by retrospective virtual screens [43] .  ... 
doi:10.3390/ijms23010010 pmid:35008436 pmcid:PMC8744644 fatcat:7fhvsqustvbwhfobm5vwzgjz2q

Discovery of Novel-Scaffold Monoamine Transporter Ligands via in Silico Screening with the S1 Pocket of the Serotonin Transporter

Tammy L. Nolan, Laura M. Geffert, Benedict J. Kolber, Jeffry D. Madura, Christopher K. Surratt
2014 ACS Chemical Neuroscience  
Elucidation of lead compounds, creation of compound structure−activity series, and pharmacologic testing are staggering expenses that could be reduced by using a MAT computational model for virtual screening  ...  Here, VS of the PubChem small molecule structural database using the S1 (primary substrate) ligand pocket of a serotonin transporter homology model yielded 19 prominent "hit" compounds.  ...  Virtual screening (VS) has been successfully applied to a number of protein targets for the discovery of novel ligands. 44, 45 VS employs a computational model of the drug receptor in question and involves  ... 
doi:10.1021/cn500133b pmid:25003748 pmcid:PMC4176318 fatcat:yxooi4vxfbhvvkqt4mgbtzn4am

Author Index (Conference)

Scientia Pharmaceutica Editorial Office
2009 Scientia Pharmaceutica  
SL-20 Identification of Privileged Atom-Types in Substrates of the ABC-Transporter ABCB1 (P-gp) by Random Forest Classification Faist, J.  ...  SL-20 Identification of Privileged Atom-Types in Substrates of the ABC-Transporter ABCB1 (P-gp) by Random Forest Classification Habán, M.  ... 
doi:10.3797/scipharm.oephg.21.po-71 fatcat:esz3pxq6xrehhkiyrm7tpl723i

Hierarchical virtual screening approaches in small molecule drug discovery

Ashutosh Kumar, Kam Y.J. Zhang
2015 Methods  
Several virtual screening studies are discussed to demonstrate the successful application of hierarchical virtual screening in small molecule drug discovery.  ...  Virtual screening has played a significant role in the discovery of small molecule inhibitors of therapeutic targets in last two decades.  ...  Acknowledgments We thank members of our laboratory for help and discussions. We acknowledge RIKEN, Japan for funding.  ... 
doi:10.1016/j.ymeth.2014.07.007 pmid:25072167 pmcid:PMC7129923 fatcat:t5mu2qmh5ncz3gwu3k2wnfr3t4

Drug Repurposing Screen for Compounds Inhibiting the Cytopathic Effect of SARS-CoV-2

Catherine Z. Chen, Paul Shinn, Zina Itkin, Richard T. Eastman, Robert Bostwick, Lynn Rasmussen, Ruili Huang, Min Shen, Xin Hu, Kelli M. Wilson, Brianna M. Brooks, Hui Guo (+7 others)
2021 Frontiers in Pharmacology  
To address the urgent need for treatment options, we carried out a quantitative high-throughput screen using a SARS-CoV-2 cytopathic assay with a compound collection of 8,810 approved and investigational  ...  The anti-SARS-CoV-2 activities of 230 of these confirmed compounds, of which 38 are approved drugs, have not been previously reported.  ...  (Grzybowski et al., 2020) , GMC 2-113 by a virtual screen of RNA dependent RNA polymerase (RdRP) (Dwivedy et al., 2020) , maprotiline by a main protease docking (Chauhan, 2020) , deserpidine by a NPS  ... 
doi:10.3389/fphar.2020.592737 pmid:33708112 pmcid:PMC7942396 fatcat:inwibbytsbbddo3rwcb77i4mna

Receptor-Based Discovery of a Plasmalemmal Monoamine Transporter Inhibitor via High-Throughput Docking and Pharmacophore Modeling

Martín Indarte, Yi Liu, Jeffry D. Madura, Christopher K. Surratt
2010 ACS Chemical Neuroscience  
In silico ligand screening using MAT models provides a rapid, low-cost discovery process that should accelerate identification of novel ligand scaffolds and provide lead compounds in combating psychostimulant  ...  , and serotonin) transporter (MAT) inhibitors.  ...  We thank Judy Froehlich (Sigma-Aldrich) for providing academic pricing to compounds from the Rare Chemical Library.  ... 
doi:10.1021/cn900032u pmid:20352074 pmcid:PMC2843925 fatcat:r35ifwqliramho6ibzozvr47wa
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