Inspecting the structural characteristics of chiral drug penicillamine under different pH conditions using Raman optical activity spectroscopy and DFT calculations

2021 ◽  
Vol 23 (38) ◽  
pp. 22119-22132
Author(s):  
Yu-Ting Guo ◽  
Yuan-Hui Xiao ◽  
Ji-Guang Zhang ◽  
Si-Da Bian ◽  
Jian-Zhang Zhou ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Activity ◽  
Density Functional ◽  
Structural Characteristics ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Raman Optical Activity ◽  
Chiral Drug ◽  
Ph Conditions ◽  
Influence Of Ph

The structural characteristics of penicillamine and the influence of pH were characterized using Raman optical activity spectroscopy and density functional theory calculations.

A combined Raman optical activity and vibrational circular dichroism study on artemisinin-type products

2020 ◽  
Vol 22 (32) ◽  
pp. 18014-18024 ◽  
Author(s):  
Jonathan Bogaerts ◽  
Filip Desmet ◽  
Roy Aerts ◽  
Patrick Bultinck ◽  
Wouter Herrebout ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Circular Dichroism ◽  
Dft Calculations ◽  
Optical Activity ◽  
Density Functional ◽  
Vibrational Circular Dichroism ◽  
Front Line ◽  
Functional Theory ◽  
Raman Optical Activity ◽  
Circular Dichroïsm

Artemisinin and two of its derivatives, dihydroartemisinin and artesunate, front line drugs against malaria, were studied using Raman optical activity (ROA), vibrational circular dichroism (VCD) experiments and density functional theory (DFT) calculations.

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