Synthesis, characterization of a novel molecule containing imine group, investigation of its quantum chemical, molecular docking and ADME properties

2021 ◽  
pp. 1-11
Author(s):  
Zeliha Nur Yilmaz ◽  
Bülent Dede
Keyword(s):  
Molecular Docking ◽  
Quantum Chemical ◽  
Imine Group ◽  
Adme Properties

Molecular Docking Studies of the Antitumoral Activity and Characterization of New Chalcone

2015 ◽  
Vol 15 (17) ◽  
pp. 1743-1749 ◽  
Author(s):  
Aurelio San-Martin ◽  
Viviana Donoso ◽  
Sergio Leiva ◽  
Mitchell Bacho ◽  
Solange Nunez ◽  
...  
Keyword(s):  
Molecular Docking ◽  
Docking Studies ◽  
Antitumoral Activity ◽  
Molecular Docking Studies

Structural Characterization of Natural Products By Means of Quantum Chemical Calculations of NMR Parameters: New insights

2021 ◽  
Author(s):  
Fabio Luiz Paranhos Costa ◽  
Ana Carolina Ferreira de Albuquerque ◽  
Rodolfo Goetze Fiorot ◽  
Luciano Morais Lião ◽  
Lucas Haidar Martorano ◽  
...  
Keyword(s):  
Natural Products ◽  
Structural Characterization ◽  
Quantum Chemical ◽  
Chemical Shifts ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Nmr Parameters ◽  
Spin Coupling Constants ◽  
Spin Spin Coupling

The calculation of NMR parameters for natural products was pioneered by Bifulco and coworkers in 2002. Since then, modelling 1H and 13C chemical shifts and spin-spin coupling constants for this...

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