Anisotropic Chemical Shielding, M-Site Ordering, and Characterization of Extraframework Cations in ETS-10 Studied through MAS/MQ-MAS NMR and Molecular Modeling Techniques

1998 ◽  
Vol 120 (19) ◽  
pp. 4752-4762 ◽  
Author(s):  
S. Ganapathy ◽  
T. K. Das ◽  
R. Vetrivel ◽  
S. S. Ray ◽  
T. Sen ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Mas Nmr ◽  
Chemical Shielding ◽  
Modeling Techniques ◽  
Extraframework Cations

scholarly journals Molecular Modeling of Histamine Receptors—Recent Advances in Drug Discovery

Molecules ◽  
2021 ◽  
Vol 26 (6) ◽  
pp. 1778
Author(s):  
Pakhuri Mehta ◽  
Przemysław Miszta ◽  
Sławomir Filipek
Keyword(s):  
Central Nervous System ◽  
Nervous System ◽  
Molecular Modeling ◽  
Molecular Targets ◽  
Histamine Receptors ◽  
Experimental Characterization ◽  
Complex Disorders ◽  
Theoretical Investigations ◽  
Recent Developments

The recent developments of fast reliable docking, virtual screening and other algorithms gave rise to discovery of many novel ligands of histamine receptors that could be used for treatment of allergic inflammatory disorders, central nervous system pathologies, pain, cancer and obesity. Furthermore, the pharmacological profiles of ligands clearly indicate that these receptors may be considered as targets not only for selective but also for multi-target drugs that could be used for treatment of complex disorders such as Alzheimer’s disease. Therefore, analysis of protein-ligand recognition in the binding site of histamine receptors and also other molecular targets has become a valuable tool in drug design toolkit. This review covers the period 2014–2020 in the field of theoretical investigations of histamine receptors mostly based on molecular modeling as well as the experimental characterization of novel ligands of these receptors.

scholarly journals Analytical and in silico study of the inclusion complexes between tropane alkaloids atropine and scopolamine with cyclodextrins

2021 ◽  
Author(s):  
Monica Butnariu ◽  
Massimiliano Peana ◽  
Ioan Sarac ◽  
Salvatore Chirumbolo ◽  
Haralampos Tzoupis ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Test Performance ◽  
Tropane Alkaloids ◽  
Datura Stramonium ◽  
In Silico Study ◽  
Modeling Techniques ◽  
Poorly Soluble ◽  
Application Potential ◽  
Ft Ir ◽  
Allelopathic Compounds

AbstractDatura stramonium L. (Solanaceae) possesses a rich tropane alkaloids (TAs) spectrum. The plant contains, in particular, the allelopathic compounds scopolamine and atropine, which are poorly soluble in water, thus limiting their use in agrochemical formulations as biocidal and deterrent agents against herbivore insects. The efficacy of the hydrophobic TAs extracts could be increased with the improvement of their dissolution/leaching properties. This is important for improving screening and test performance and for elucidating the activity of environmentally friendly agricultural approaches, with new perspectives for the production and use of those biodegradable insecticidal products. The present study explores the aspects of atropine and scopolamine complexation with cyclodextrin (CDs) through FT-IR and UV–Vis spectroscopies. In addition, the structures of the inclusion complex of atropine, scopolamine and β-CD have been investigated by molecular modeling techniques. The results obtained indicate that β-CDs are a promising carriers for improving the properties of TAs, therefore increasing their application potential in agrochemical formulations. Graphic abstract

Structural Characterization of Glass from the Inversion of23Na and27Al 3Q-MAS NMR Spectra

1999 ◽  
Vol 103 (47) ◽  
pp. 10356-10364 ◽  
Author(s):  
F. Angeli ◽  
T. Charpentier ◽  
P. Faucon ◽  
J.-C. Petit
Keyword(s):  
Structural Characterization ◽  
Nmr Spectra ◽  
Mas Nmr

scholarly journals Structural Characterization of a Recombinant Fusion Protein by Instrumental Analysis and Molecular Modeling

PLoS ONE ◽  
2013 ◽  
Vol 8 (3) ◽  
pp. e57642 ◽  
Author(s):  
Zhigang Wu ◽  
Peng Zhou ◽  
Xiaoxin Li ◽  
Hui Wang ◽  
Delun Luo ◽  
...  
Keyword(s):  
Molecular Modeling ◽  
Fusion Protein ◽  
Structural Characterization ◽  
Recombinant Fusion Protein ◽  
Instrumental Analysis
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