Modulation of Toll-Like Receptor 4. Insights from X-Ray Crystallography and Molecular Modeling

2015 ◽  
Vol 14 (23) ◽  
pp. 2672-2683 ◽  
Author(s):  
Javier Klett ◽  
Jake Reeves ◽  
Nils Oberhauser ◽  
Lucia Perez-Regidor ◽  
Sonsoles Martin-Santamaria
Keyword(s):  
Molecular Modeling ◽  
Toll Like Receptor ◽  
Toll Like Receptor 4 ◽  
X Ray ◽  
X Ray Crystallography

X-ray studies of conformation: observation of conformational polymorphism of a glycoluril clip

CrystEngComm ◽  
2015 ◽  
Vol 17 (11) ◽  
pp. 2245-2249 ◽  
Author(s):  
Jungang Wang ◽  
Yang Gao ◽  
Jiachen Xiang ◽  
Miao Wang ◽  
Anxin Wu
Keyword(s):  
Molecular Modeling ◽  
Nmr Spectroscopy ◽  
Conformational Behavior ◽  
Conformational Polymorphism ◽  
X Ray ◽  
X Ray Crystallography

In this report, molecular modeling, X-ray crystallography and NMR spectroscopy were used to study the conformational behavior of a novel glycoluril based clip.

scholarly journals Insights into the formation of chiral second sphere coordination complexes with aromatic tris amines: combined single crystal X-ray crystallography and molecular modeling analyses

2015 ◽  
Vol 44 (36) ◽  
pp. 15960-15965 ◽  
Author(s):  
Hong-Cui Yu ◽  
Lei Li ◽  
Ji Gao ◽  
Jian Tong ◽  
Wenxu Zheng ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Single Crystal ◽  
Aromatic Ring ◽  
Coordination Complexes ◽  
Methyl Groups ◽  
X Ray ◽  
X Ray Crystallography

Bulky methyl groups on the central aromatic ring in chiral isostructural second sphere coordination adducts are crucial for the induction of chirality.

Combining X-ray Crystallography and Molecular Modeling toward the Optimization of Pyrazolo[3,4-d]pyrimidines as Potent c-Src Inhibitors Active in Vivo against Neuroblastoma

2014 ◽  
Vol 58 (1) ◽  
pp. 347-361 ◽  
Author(s):  
Cristina Tintori ◽  
Anna Lucia Fallacara ◽  
Marco Radi ◽  
Claudio Zamperini ◽  
Elena Dreassi ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
X Ray ◽  
X Ray Crystallography

scholarly journals Targeting Tmprss2, S-protein:Ace2, and 3CLpro for Synergetic Inhibitory Engagement

2020 ◽  
Author(s):  
Mathew Coban ◽  
Juliet Morrison ◽  
William Freeman ◽  
Evette S. Radisky ◽  
Karine Le Roch ◽  
...  
Keyword(s):  
Infectious Disease ◽  
Molecular Modeling ◽  
Harvard Medical School ◽  
Live Virus ◽  
X Ray ◽  
X Ray Crystallography ◽  
Biochemical Assays ◽  
Compound Screening ◽  
Chemical Studies ◽  
Virus Screening

We are presenting our on going studies with inhibitory research on Tmprss2, S-protein:Ace2, and 3CLpro using compound screening coupled with X-ray crystallography, molecular modeling, live virus screening using host human cells (BSL3 facility at UC Center for Infectious Disease and Vector Research, and organ-on-a-chip at Harvard Medical School for safety profiling before proceeding to animal models with InVivo BioSystems for ADMET.<br><div>We have derived a useful chemical toolkit of 350 compounds for the community to study with biochemical assays and other biophysical-chemical studies that will prove useful in searching for optimal inhibitors of these targets to find suitable pharmacophores for blocking each of these enzyme's activities -- that would be beneficial for human health. Our past successes with these methodologies have resulted in over 28 patents, 11 technologies and two startup companies. </div>

Structure elucidation of configurational isomers of nitrile-substituted spirocyclopropyloxindoles by NMR spectroscopy, molecular modeling, and X-ray crystallography

2015 ◽  
Vol 53 (12) ◽  
pp. 1061-1070 ◽  
Author(s):  
J. Benjamín García-Vázquez ◽  
Daphne E. González-Juárez ◽  
Martha S. Morales-Ríos ◽  
Oscar R. Suárez-Castillo ◽  
Yolanda Mora-Pérez
Keyword(s):  
Molecular Modeling ◽  
Nmr Spectroscopy ◽  
Structure Elucidation ◽  
X Ray ◽  
X Ray Crystallography

scholarly journals Structure of the chlorovirus PBCV-1 major capsid glycoprotein determined by combining crystallographic and carbohydrate molecular modeling approaches

2017 ◽  
Vol 115 (1) ◽  
pp. E44-E52 ◽  
Author(s):  
Cristina De Castro ◽  
Thomas Klose ◽  
Immacolata Speciale ◽  
Rosa Lanzetta ◽  
Antonio Molinaro ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Capsid Protein ◽  
Major Capsid Protein ◽  
Crystallographic Data ◽  
Paramecium Bursaria ◽  
Conformational Preference ◽  
X Ray ◽  
X Ray Crystallography ◽  
Chlorella Virus ◽  
Glycosylation Sites

The glycans of the major capsid protein (Vp54) of Paramecium bursaria chlorella virus (PBCV-1) were recently described and found to be unusual. This prompted a reexamination of the previously reported Vp54 X-ray structure. A detailed description of the complete glycoprotein was achieved by combining crystallographic data with molecular modeling. The crystallographic data identified most of the monosaccharides located close to the protein backbone, but failed to detect those further from the glycosylation sites. Molecular modeling complemented this model by adding the missing monosaccharides and examined the conformational preference of the whole molecule, alone or within the crystallographic environment. Thus, combining X-ray crystallography with carbohydrate molecular modeling resulted in determining the complete glycosylated structure of a glycoprotein. In this case, it is the chlorovirus PBCV-1 major capsid protein.

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