scholarly journals QSAR study of the toxicity of nitrobenzenes to Tetrahymena pyriformis using quantum chemical descriptors

2016 ◽  
Vol 9 ◽  
pp. S1683-S1689 ◽  
Author(s):  
Khadidja Bellifa ◽  
Sidi Mohamed Mekelleche
Keyword(s):  
Quantum Chemical ◽  
Tetrahymena Pyriformis ◽  
Quantum Chemical Descriptors ◽  
Qsar Study ◽  
Chemical Descriptors

scholarly journals A Comparative Study of Two Quantum Chemical Descriptors in Predicting Toxicity of Aliphatic Compounds towards Tetrahymena pyriformis

2010 ◽  
Vol 2010 ◽  
pp. 1-17 ◽  
Author(s):  
Altaf Hussain Pandith ◽  
S. Giri ◽  
P. K. Chattaraj
Keyword(s):  
Quantum Chemical ◽  
Chemical Potential ◽  
Chemical Reactivity ◽  
Molecular Descriptor ◽  
Tetrahymena Pyriformis ◽  
Quantitative Structure Activity Relationship ◽  
Quantum Chemical Descriptors ◽  
Data Set ◽  
Aliphatic Compounds ◽  
Chemical Descriptors

Quantum chemical parameters such as LUMO energy, HOMO energy, ionization energy (I), electron affinity (A), chemical potential (μ), hardness (η) electronegativity (χ), philicity (ωα), and electrophilicity (ω) of a series of aliphatic compounds are calculated at the B3LYP/6-31G(d) level of theory. Quantitative structure-activity relationship (QSAR) models are developed for predicting the toxicity (pIGC50) of 13 classes of aliphatic compounds, including 171 electron acceptors and 81 electron donors, towards Tetrahymena pyriformis. The multiple linear regression modeling of toxicity of these compounds is performed by using the molecular descriptor log P (1-octanol/water partition coefficient) in conjunction with two other quantum chemical descriptors, electrophilicity (ω) and energy of the lowest unoccupied molecular orbital (ELUMO). A comparison is made towards the toxicity predicting the ability of electrophilicity (ω) versus ELUMO as a global chemical reactivity descriptor in addition to log P. The former works marginally better in most cases. There is a slight improvement in the quality of regression by changing the unit of IGC50 from mg/L to molarity and by removing the racemates and the diastereoisomers from the data set.

QSAR study of N-substituted oseltamivir derivatives as potent avian influenza virus H5N1 inhibitors using quantum chemical descriptors and statistical methods

2020 ◽  
Vol 44 (5) ◽  
pp. 1747-1760 ◽  
Author(s):  
Samir Chtita ◽  
Adnane Aouidate ◽  
Assia Belhassan ◽  
Abdellah Ousaa ◽  
Abdelali Idrissi Taourati ◽  
...  
Keyword(s):  
Influenza Virus ◽  
Avian Influenza ◽  
In Silico ◽  
Quantum Chemical ◽  
Quantum Chemical Descriptors ◽  
Qsar Study ◽  
Virus H5n1 ◽  
Avian Influenza Virus H5n1 ◽  
Modelling Studies ◽  
Chemical Descriptors

In silico modelling studies were executed on thirty two N-substituted oseltamivir derivatives as inhibitors of influenza virus H5N1.

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.

Sign in / Sign up

Export Citation Format

Share Document