Ditopic hybrid ligands with an isoxazole ring in the central unit: synthesis, structural characterization and molecular modeling

2021 ◽  
pp. 131129
Author(s):  
Bogdan-Ionel Bratanovici ◽  
Corneliu Cojocaru ◽  
Alina Nicolescu ◽  
Mihaela Dascălu ◽  
Gheorghe Roman
Keyword(s):  
Molecular Modeling ◽  
Structural Characterization ◽  
Central Unit ◽  
Isoxazole Ring ◽  
Hybrid Ligands

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

Potent cyclometallated Pd(ii) antitumor complexes bearing α-amino acids: synthesis, structural characterization, DNA/BSA binding, cytotoxicity and molecular dynamics simulation

2020 ◽  
Vol 49 (42) ◽  
pp. 14891-14907
Author(s):  
Sedigheh Abedanzadeh ◽  
Kazem Karami ◽  
Mostafa Rahimi ◽  
Masoud Edalati ◽  
Mozhgan Abedanzadeh ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Amino Acids ◽  
Molecular Modeling ◽  
Molecular Dynamics Simulation ◽  
Structural Characterization ◽  
Dynamics Simulation ◽  
Bsa Binding ◽  
Modeling Studies ◽  
Molecular Modeling Studies ◽  
Antitumor Complexes

Synthesis, characterization, spectroscopic, biological, and molecular modeling studies on the DNA/BSA binding interactions of new cyclometallated Pd(ii) complexes bearing α-amino acids were investigated.

scholarly journals Thermodynamic and structural characterization of 2′-nitrogen-modified RNA duplexes

2004 ◽  
Vol 32 (11) ◽  
pp. 3446-3455 ◽  
Author(s):  
John W. Pham ◽  
Ishwar Radhakrishnan ◽  
Erik J. Sontheimer
Keyword(s):  
Molecular Modeling ◽  
Nmr Spectroscopy ◽  
Nucleic Acids ◽  
Chemical Modification ◽  
Structural Characterization ◽  
Cross Linking ◽  
Base Pairing ◽  
Alkyl Groups ◽  
Rna Duplexes

Abstract 2′-aminonucleosides are commonly used as sites of post-synthetic chemical modification within nucleic acids. As part of a larger cross-linking strategy, we appended alkyl groups onto the N2′ position of 2′-amino-modified RNAs via 2′-ureido and 2′-amido linkages. We have characterized the thermodynamics of 2′-amino, 2′-alkylamido and 2′-alkylureido-modified RNA duplexes and show that 2′-ureido-modified RNAs are significantly more stable than analogous 2′-amido-modified RNAs. Using NMR spectroscopy and NMR-based molecular modeling of 2′-modified RNA duplexes, we examined the effects that 2′-nitrogen modifications have on RNA helices. Our data suggest that the 2′-ureido group forms a specific intra-nucleoside interaction that cannot occur within 2′-amido-modified helices. These results indicate that 2′-ureido modifications are superior to analogous 2′-amido ones for applications that require stable base pairing.

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