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

Comparative Study of Aromatase Enzyme Inhibition by Synthetic and Natural Ligand: Molecular Modeling and Conceptual DFT Investigation

2018 ◽  
Vol 14 (2) ◽  
pp. 104-113
Author(s):  
Mesli Fouzia ◽  
Missoum Noureddine ◽  
Ghomri Amina ◽  
Ghalem Said
Keyword(s):  
Molecular Modeling ◽  
Comparative Study ◽  
Enzyme Inhibition ◽  
Conceptual Dft ◽  
Natural Ligand

Reactivity of Single Transition Metal Atoms on a Hydroxylated Amorphous Silica Surface: A Periodic Conceptual DFT Investigation.

2020 ◽  
Author(s):  
Xavier Deraet ◽  
Jan Turek ◽  
Mercedes Alonso ◽  
Frederik Tielens ◽  
Stefaan Cottenier ◽  
...  
Keyword(s):  
Transition Metal ◽  
Amorphous Silica ◽  
Silica Surface ◽  
Conceptual Dft ◽  
Metal Atoms ◽  
Transition Metal Atoms ◽  
Single Transition

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.

Exploring the stability and reactivity of Ni2P and Mo2C catalysts using ab initio atomistic thermodynamics and conceptual DFT approaches

2017 ◽  
Vol 7 (3) ◽  
pp. 377-383 ◽  
Author(s):  
Ángel Morales-García ◽  
Junjie He ◽  
Pengbo Lyu ◽  
Petr Nachtigall
Keyword(s):  
Ab Initio ◽  
Conceptual Dft ◽  
Atomistic Thermodynamics ◽  
The Stability

scholarly journals Computational Pharmacokinetics Report, ADMET Study and Conceptual DFT‐Based Estimation of the Chemical Reactivity Properties of Marine Cyclopeptides

ChemistryOpen ◽  
2021 ◽  
Vol 10 (11) ◽  
pp. 1142-1149
Author(s):  
Norma Flores‐Holguín ◽  
Juan Frau ◽  
Daniel Glossman‐Mitnik
Keyword(s):  
Chemical Reactivity ◽  
Conceptual Dft

scholarly journals Antiviral Essential Oil Components Against SARS-CoV-2 in Pre-procedural Mouth Rinses for Dental Settings During COVID-19: A Computational Study

2021 ◽  
Vol 9 ◽  
Author(s):  
Pradeep Kumar Yadalam ◽  
Kalaivani Varatharajan ◽  
K. Rajapandian ◽  
Priyanka Chopra ◽  
Deepavalli Arumuganainar ◽  
...  
Keyword(s):  
Essential Oil ◽  
Oral Cavity ◽  
Computational Study ◽  
Molecular Descriptor ◽  
Conceptual Dft ◽  
Highly Active ◽  
Dental Procedures ◽  
Mouth Rinses ◽  
Viral Particles ◽  
Oil Components

COVID-19 mainly spreads through cough or sneeze droplets produced by an infected person. The viral particles are mostly present in the oral cavity. The risk of contracting COVID-19 is high in the dental profession due to the nature of procedures involved that produce aerosols. Along with other measures to limit the risk of infection, pre-procedural mouth rinses are beneficial in reducing the viral particles in the oral cavity. In this study, the antiviral efficacy of essential oil components has been determined specifically against SARS-CoV-2 by molecular docking and conceptual DFT approach. Based on the binding affinities of the components against the receptor binding domain of the S1 glycoprotein, cuminal, carvacrol, myrtanol, and pinocarveol were found to be highly active. The molecular descriptor values obtained through conceptual DFT also indicated the above-mentioned components to be active based on the correlation between the structure and the activity of the compounds. Therefore, pre-procedural mouth rinses with these components included may be specifically suitable for dental procedures during the COVID-19 period.

A Conceptual DFT Approach for the Evaluation and Interpretation of Redox Potentials

2007 ◽  
Vol 13 (29) ◽  
pp. 8174-8184 ◽  
Author(s):  
Jan Moens ◽  
Paul Geerlings ◽  
Goedele Roos
Keyword(s):  
Conceptual Dft ◽  
Redox Potentials

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.

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