Chemical and Computational Methods for the Characterization of Covalent Reactive Groups for the Prospective Design of Irreversible Inhibitors

Mark E. Flanagan; Joseph A. Abramite; Dennis P. Anderson; Ann Aulabaugh; Upendra P. Dahal; Adam M. Gilbert; Chao Li; Justin Montgomery; Stacey R. Oppenheimer; Tim Ryder; Brandon P. Schuff; Daniel P. Uccello; Gregory S. Walker; Yan Wu; Matthew F. Brown; Jinshan M. Chen; Matthew M. Hayward; Mark C. Noe; R. Scott Obach; Laurence Philippe; Veerabahu Shanmugasundaram; Michael J. Shapiro; Jeremy Starr; Justin Stroh; Ye Che

doi:10.1021/jm501412a

Chemical and Computational Methods for the Characterization of Covalent Reactive Groups for the Prospective Design of Irreversible Inhibitors

Journal of Medicinal Chemistry ◽

10.1021/jm501412a ◽

2014 ◽

Vol 57 (23) ◽

pp. 10072-10079 ◽

Cited By ~ 152

Author(s):

Mark E. Flanagan ◽

Joseph A. Abramite ◽

Dennis P. Anderson ◽

Ann Aulabaugh ◽

Upendra P. Dahal ◽

...

Keyword(s):

Computational Methods ◽

Prospective Design ◽

Irreversible Inhibitors ◽

Reactive Groups

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Faculty Opinions recommendation of Chemical and computational methods for the characterization of covalent reactive groups for the prospective design of irreversible inhibitors.

Faculty Opinions – Post-Publication Peer Review of the Biomedical Literature ◽

10.3410/f.725227080.793501587 ◽

2014 ◽

Author(s):

Jefferson Tilley

Keyword(s):

Computational Methods ◽

Prospective Design ◽

Irreversible Inhibitors ◽

Reactive Groups

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Synthesis and properties of oxytocin analogues acting as irreversible inhibitors of the uterotonic response to oxytocin

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc19792573 ◽

1979 ◽

Vol 44 (8) ◽

pp. 2573-2582 ◽

Cited By ~ 2

Author(s):

Michal Lebl ◽

Vera Bojanovska ◽

Tomislav Barth ◽

Karel Jošt

Keyword(s):

Glutamic Acid ◽

Active Esters ◽

Irreversible Inhibitors ◽

Reactive Groups ◽

Chemical Character

A series of compounds containing reactive groups of different chemical character was synthetized from [4-glutamic acid]deamino-1-carba-oxytocin or from [2-O-methyltyrosine, 4-glutamic acid]deamino-1-carba-oxytocin. The analogues acted as specific irreversible inhibitors of the uterotonic response to oxytocin. Active esters of the initial compounds were the most effective inhibitors.

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Thermodynamic Characterization of New Positive Allosteric Modulators Binding to the Glutamate Receptor A2 Ligand-Binding Domain: Combining Experimental and Computational Methods Unravels Differences in Driving Forces

Journal of Chemical Information and Modeling ◽

10.1021/ci500559b ◽

2014 ◽

Vol 54 (12) ◽

pp. 3404-3416 ◽

Cited By ~ 14

Author(s):

Ann-Beth Nørholm ◽

Pierre Francotte ◽

Eric Goffin ◽

Iuliana Botez ◽

Laurence Danober ◽

...

Keyword(s):

Ligand Binding ◽

Glutamate Receptor ◽

Computational Methods ◽

Driving Forces ◽

Binding Domain ◽

Ligand Binding Domain ◽

Allosteric Modulators ◽

Thermodynamic Characterization ◽

Positive Allosteric Modulators

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Experimental and Computational Methods for Guiding Identification and Characterization of Epitranscriptome Proteins

Epitranscriptomics - RNA Technologies ◽

10.1007/978-3-030-71612-7_22 ◽

2021 ◽

pp. 593-632

Author(s):

Matthew R. Burroughs ◽

Juan C. Gonzalez-Rivera ◽

Antonio Cordova ◽

Lydia M. Contreras

Keyword(s):

Computational Methods ◽

Identification And Characterization

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NMR and Computational Methods in the Structural and Dynamic Characterization of Ligand-Receptor Interactions

Advances in Experimental Medicine and Biology - Protein Conformational Dynamics ◽

10.1007/978-3-319-02970-2_12 ◽

2013 ◽

pp. 271-304 ◽

Cited By ~ 4

Author(s):

Michela Ghitti ◽

Giovanna Musco ◽

Andrea Spitaleri

Keyword(s):

Computational Methods ◽

Dynamic Characterization ◽

Receptor Interactions

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Comparison between experimental and computational methods for the acoustic and thermal characterization of therapeutic ultrasound fields

The Journal of the Acoustical Society of America ◽

10.1121/1.5147097 ◽

2020 ◽

Vol 148 (4) ◽

pp. 2557-2557

Author(s):

Subha Maruvada ◽

Joshua Soneson ◽

Yunbo Liu

Keyword(s):

Computational Methods ◽

Therapeutic Ultrasound ◽

Thermal Characterization

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Carbon sp chains in diamond nanocavities

Physical Chemistry Chemical Physics ◽

10.1039/c9cp03978c ◽

2019 ◽

Vol 21 (39) ◽

pp. 21814-21823 ◽

Cited By ~ 1

Author(s):

Francesco Delodovici ◽

Daniel S. Choi ◽

Mohamed Al Fahim ◽

Larry A. Burchfield ◽

Nicola Manini

Keyword(s):

Computational Methods ◽

Thermodynamic Characterization ◽

Carbon Allotropes

Structural, electronic and thermodynamic characterization of novel carbon allotropes mixing sp and sp3 hybridizations, by means of computational methods.

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Integrated ESI-MS/EPR/computational characterization of the binding of metal species to proteins: vanadium drug–myoglobin application

Inorganic Chemistry Frontiers ◽

10.1039/c9qi00179d ◽

2019 ◽

Vol 6 (6) ◽

pp. 1561-1578 ◽

Cited By ~ 9

Author(s):

Giuseppe Sciortino ◽

Daniele Sanna ◽

Valeria Ugone ◽

Jean-Didier Maréchal ◽

Eugenio Garribba

Keyword(s):

Computational Methods ◽

Epr Spectroscopy ◽

Metal Species ◽

Esi Ms ◽

Integrated Strategy

An integrated strategy based on ESI-MS spectrometry, EPR spectroscopy and docking/QM computational methods is applied to the systems formed by VIVO2+ ions and four potential VIVOL2 drugs and myoglobin. This approach is generizable to other metals and proteins.

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