Selection of quantum chemical descriptors by chemometric methods in the study of antioxidant activity of flavonoid compounds

2005 ◽  
Vol 103 (5) ◽  
pp. 731-737 ◽  
Author(s):  
K. C. Weber ◽  
K. M. Honório ◽  
S. L. Da Silva ◽  
R. Mercadante ◽  
A. B. F. da Silva
Keyword(s):  
Antioxidant Activity ◽  
Quantum Chemical ◽  
Chemometric Methods ◽  
Quantum Chemical Descriptors ◽  
Flavonoid Compounds ◽  
Chemical Descriptors ◽  
Selection Of

Reactivity of fullerenes. Quantum-chemical descriptors versus curvature

1995 ◽  
Vol 338 (1-3) ◽  
pp. 293-301 ◽  
Author(s):  
K. Choho ◽  
W. Langenaeker ◽  
G. Van De Woude ◽  
P. Geerlings
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Descriptors ◽  
Chemical Descriptors

scholarly journals A QUANTUM-CHEMICAL DESCRIPTORS OF CARBONIC ANHYDRASE CA(I) INHIBITION BY AROMATIC SULFONYL AMIDES

2020 ◽  
Vol 2 (29(56)) ◽  
pp. 27-30
Author(s):  
E.N. Krylov ◽  
L.V. Virzum ◽  
I.D. Kryukova
Keyword(s):  
Nitrogen Atom ◽  
Carbonic Anhydrase ◽  
Electrostatic Potential ◽  
Quantum Chemical ◽  
Molecular Electrostatic Potential ◽  
Quantum Chemical Descriptors ◽  
Carbonic Anhydrase Inhibition ◽  
Chemical Descriptors ◽  
Quantum Parameters

The quantum parameters of aromatic sulfonylamides are determined to describe their interaction with carbonic anhydrase at the theory level M06/6-311 ++G**(SMD). The molecular electrostatic potential on the nitrogen atom in sulfamides and Hirschfeld charge on this atom have been found to appear to be adequate and determinative descriptors of carbonic anhydrase inhibition.

A Study on the Antipicornavirus Activity of Flavonoid Compounds (Flavones) by Using Quantum Chemical and Chemometric Methods.

ChemInform ◽  
2004 ◽  
Vol 35 (31) ◽  
Author(s):  
Jaime Jr. Souza ◽  
Fabio A. Molfetta ◽  
Kathia M. Honorio ◽  
Regina H. A. Santos ◽  
Alberico B. F. da Silva
Keyword(s):  
Quantum Chemical ◽  
Chemometric Methods ◽  
Flavonoid Compounds
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