scholarly journals Molecular Electrophilicity Index - A Promising Descriptor for Predicting Toxicological Property

2017 ◽  
Vol 09 (06) ◽  
Author(s):  
Tandon H ◽  
Chakraborty T ◽  
Shalini A
Keyword(s):  
Electrophilicity Index ◽  
Toxicological Property

Revisiting electroaccepting and electrodonating powers: proposals for local electrophilicity and local nucleophilicity descriptors

2014 ◽  
Vol 16 (48) ◽  
pp. 26832-26842 ◽  
Author(s):  
Christophe Morell ◽  
José L. Gázquez ◽  
Alberto Vela ◽  
Frédéric Guégan ◽  
Henry Chermette
Keyword(s):  
Rational Choice ◽  
Electrophilicity Index

It is shown that the electrophilicity index is also a rational choice for measuring nucleophilicity.

Electrophilicity index within a conceptual DFT framework

2009 ◽  
Vol 105 ◽  
pp. 13 ◽  
Author(s):  
Pratim Kumar Chattaraj ◽  
Santanab Giri
Keyword(s):  
Conceptual Dft ◽  
Electrophilicity Index

Toxicity of Halogen, Sulfur and Chlorinated Aromatic Compounds

2011 ◽  
Vol 1 (1) ◽  
pp. 61-74 ◽  
Author(s):  
Ashutosh Kumar Gupta ◽  
Arindam Chakraborty ◽  
Santanab Giri ◽  
Venkatesan Subramanian ◽  
Pratim Chattaraj
Keyword(s):  
Aromatic Compounds ◽  
Density Functional ◽  
Inorganic Compounds ◽  
Dft Method ◽  
Qsar Model ◽  
Electrophilicity Index ◽  
Conceptual Density Functional Theory ◽  
Chlorinated Aromatic Compounds ◽  
Structure Toxicity Relationship ◽  
Toxicity Relationship

In this paper, quantitative–structure–toxicity–relationship (QSTR) models are developed for predicting the toxicity of halogen, sulfur and chlorinated aromatic compounds. Two sets of compounds, containing mainly halogen and sulfur inorganic compounds in the first set and chlorinated aromatic compounds in the second, are investigated for their toxicity level with the aid of the conceptual Density Functional Theory (DFT) method. Both sets are tested with the conventional density functional descriptors and with a newly proposed net electrophilicity descriptor. Associated R2, R2CV and R2adj values reveal that in the first set, the proposed net electrophilicity descriptor (??±) provides the best result, whereas in the second set, electrophilicity index (?) and a newly proposed descriptor, net electrophilicity index (??±) provide a comparable performance. The potential of net electrophilicity index to act as descriptor in development of QSAR model is also discussed.

scholarly journals Effects of Solvent Polarity on Solvation Free Energy, Dipole Moment, Polarizability, Hyperpolarizability and Molecular Properties of Metronidazole

2016 ◽  
Vol 19 (1) ◽  
pp. 9-14 ◽  
Author(s):  
Mohammad Firoz Khan ◽  
Ridwan Bin Rashid ◽  
Md Yeunus Mian ◽  
Mohammad S Rahman ◽  
Mohammad A Rashid
Keyword(s):  
Free Energy ◽  
Dipole Moment ◽  
Gas Phase ◽  
Chemical Potential ◽  
Solvent Polarity ◽  
Solvation Free Energy ◽  
Molecular Properties ◽  
Chemical Hardness ◽  
Electrophilicity Index ◽  
Polar Solvents

A computational study of medium effect on solvation free energy, dipole moment, polarizability, hyperpolarizability and different molecular properties like chemical hardness & softness, chemical potential, electronegativity and electrophilicity index of metronidazole have been reported in this paper. Becke, 3-parameter, Lee-Yang-Parr (B3LYP) level of theory with 6-31G (d,p) basis set was applied for gas phase and solution. The effect of solvent polarity on solvation free energy, dipole moment, polarizability, hyperpolarizability and molecular properties were calculated by employing Solvation Model on Density (SMD). The solvation free energies and dipole moment of metronidazole were found to be increased in nonpolar to polar solvents. The dipole moment of metronidazole was higher in different solvent than that of the gas phase. Moreover, from non-polar to polar solvents the chemical potential, electronegativity and electrophilicity index were increased. On the other hand, opposite relation was found in the case of chemical hardness and softness. The results obtained in this study may lead to understand the stability and reactivity of metronidazole and the results will be of assistance to use the title molecule as reaction intermediates and pharmaceuticals.Bangladesh Pharmaceutical Journal 19(1): 9-14, 2016

A scale of absolute radii derived from electrophilicity index

2020 ◽  
pp. e1820594
Author(s):  
Hiteshi Tandon ◽  
Tanmoy Chakraborty ◽  
Vandana Suhag
Keyword(s):  
Electrophilicity Index

scholarly journals DFT/QTAIM analysis of favipiravir adsorption on pristine and silicon doped C20 fullerenes

2019 ◽  
Vol 42 (1) ◽  
pp. 143-149 ◽  
Author(s):  
Özgür Alver ◽  
Cemal Parlak ◽  
Yunusa Umar ◽  
Ponnadurai Ramasami
Keyword(s):  
Drug Delivery ◽  
Density Functional ◽  
Topological Analysis ◽  
Binding Energies ◽  
Molecular Structures ◽  
Electrophilicity Index ◽  
Functional Theory ◽  
Drug Delivery Vehicles ◽  
Delivery Vehicles ◽  
Silicon Doped

Abstract Fullerenes have received attentions due to their versatile properties. Molecular structures and electronic properties namely binding energy, band gap, electrophilicity index and molecular topological analysis were studied for undoped and silicon doped C20 fullerenes and favipiravir in order to search for possible application of the systems as drug delivery vehicles. Density functional theory (DFT) and quantum theory of atoms in molecules (QTAIM) were used for the research. Molecular structures having the interaction edges of SiC19… OH in water and SiC19…C=O in gas phase were found as those most stable with binding energies of -57.28 kcal/mol and -43.46 kcal/mol correspondingly. The results and parameters found in this research may provide additional insights into drug delivery systems.

Correlation of the Drug Activities of Some Anti-Tubercular Chalcone Derivatives in Terms of the Quantum Mechanical Reactivity Descriptors

2011 ◽  
Vol 1 (2) ◽  
pp. 53-65
Author(s):  
Tanmoy Chakraborty ◽  
Dulal C. Ghosh
Keyword(s):  
Comparative Study ◽  
Receptor Interaction ◽  
Quantum Mechanical ◽  
Electrophilicity Index ◽  
Reactivity Descriptors ◽  
Chalcone Derivatives ◽  
Drug Molecules ◽  
Qsar Models ◽  
Drug Receptor ◽  
The Comparative Study

Under the QSPR/QSAR paradigm, a comparative study is made of the known drug activity of as many as 15 anti-tubercular drugs vis-à-vis the computed quantum mechanical global reactivity descriptors like global hardness, global softness and global electrophilicity index. The comparative study reveals that the experimentally determined activity of drug molecules, including its variation with side substitution on the parent moiety, correlate nicely with the theoretical descriptors. The global electrophilicity index of a molecule may be useful in predicting the mechanism of the drug receptor interaction. In addition, the authors predicted the QSAR models to correlate the antitubercular activities with quantum mechanical descriptors like global hardness, electronegativity, global softness, and global electrophilicity index. The multilinear model using all four global descriptors computed through PM3 method, effectively predicts the antitubercular activities for a series of chalcone derivatives. The high value of R2 (0.961) supports the validity of that particular model. A nice correlation between the predicted and experimental activities validates the effort.

Covalent inhibitor reactivity prediction by the electrophilicity index—in and out of scope

2020 ◽  
Author(s):  
Markus R. Hermann ◽  
Alexander Pautsch ◽  
Marc A. Grundl ◽  
Alexander Weber ◽  
Christofer S. Tautermann
Keyword(s):  
Electrophilicity Index ◽  
Covalent Inhibitor

Electrophilicity Index

2006 ◽  
Vol 106 (6) ◽  
pp. 2065-2091 ◽  
Author(s):  
Pratim Kumar Chattaraj ◽  
Utpal Sarkar ◽  
Debesh Ranjan Roy
Keyword(s):  
Electrophilicity Index

scholarly journals ETM-ANN Approach Application for Thiobenzamide and Quinolizidine Derivatives

2010 ◽  
Vol 2010 ◽  
pp. 1-12 ◽  
Author(s):  
M. Saracoglu ◽  
F. Kandemirli ◽  
V. Kovalishyn ◽  
T. Arslan ◽  
E. E. Ebenso
Keyword(s):  
Chemical Potential ◽  
Electrophilicity Index ◽  
Activity Data ◽  
Fusion Inhibitors ◽  
Influenza Activity ◽  
Qsar Models ◽  
Quinolizidine Derivatives ◽  
Artificial Neural Network Ann ◽  
The One ◽  
External Test

The structure anti-influenza activity relationships of thiobenzamide and quinolizidine derivatives, being influenza fusion inhibitors, have been investigated using the electronic-topological method (ETM) and artificial neural network (ANN) method. Molecular fragments specific for active compounds and breaks of activity were calculated for influenza fusion inhibitors by applying the ETM. QSAR descriptors such as molecular weight,EHOMO,ELUMO,ΔE, chemical potential, softness, electrophilicity index, dipole moment, and so forth were calculated, and it was found to give good statistical qualities (classified correctly 92%, or 48 compounds from 52 in training set, and 69% or 9 compounds from 13 in the external test set). By using multiple linear regression, several QSAR models were performed with the help of calculated descriptors and the compounds activity data. Among the obtained QSAR models, statistically the most significant one is the one of skeleton 1 withR2=0.999.

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