Structure−Activity Relationships for the Toxicity of Polychlorinated Dibenzofurans:  Approach through Density Functional Theory-Based Descriptors

Sundaram Arulmozhiraja; Masatoshi Morita

doi:10.1021/tx0300380

Structure−Activity Relationships for the Toxicity of Polychlorinated Dibenzofurans: Approach through Density Functional Theory-Based Descriptors

Chemical Research in Toxicology ◽

10.1021/tx0300380 ◽

2004 ◽

Vol 17 (3) ◽

pp. 348-356 ◽

Cited By ~ 54

Author(s):

Sundaram Arulmozhiraja ◽

Masatoshi Morita

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Polychlorinated Dibenzofurans ◽

Functional Theory ◽

Structure Activity Relationships ◽

Structure Activity

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Theoretical Investigations and Density Functional Theory Based Quantitative Structure–Activity Relationships Model for Novel Cytotoxic Platinum(IV) Complexes

Journal of Medicinal Chemistry ◽

10.1021/jm3016427 ◽

2012 ◽

Vol 56 (1) ◽

pp. 330-344 ◽

Cited By ~ 59

Author(s):

Hristo P. Varbanov ◽

Michael A. Jakupec ◽

Alexander Roller ◽

Frank Jensen ◽

Markus Galanski ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Quantitative Structure ◽

Functional Theory ◽

Structure Activity Relationships ◽

Structure Activity ◽

Theoretical Investigations ◽

Quantitative Structure Activity Relationships

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Structure-activity relationships in the production of olefins from alcohols and ethers: a first-principles theoretical study

Catalysis Science & Technology ◽

10.1039/c5cy00925a ◽

2015 ◽

Vol 5 (9) ◽

pp. 4547-4555 ◽

Cited By ~ 14

Author(s):

Pavlo Kostetskyy ◽

Giannis Mpourmpakis

Keyword(s):

Density Functional Theory ◽

Dft Calculations ◽

Lewis Acid ◽

First Principles ◽

Density Functional ◽

Theoretical Study ◽

Functional Theory ◽

Structure Activity Relationships ◽

Structure Activity

Olefin formation pathways on Lewis acid (LA) sites of Al2O3, Ga2O3 and In2O3 and gallium- and indium-doped alumina were investigated using Density Functional Theory (DFT) calculations.

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Quantitative structure-activity relationships for phenyl triazolinones of protoporphyrinogen oxidase inhibitors: A density functional theory study

Journal of Computational Chemistry ◽

10.1002/jcc.20122 ◽

2004 ◽

Vol 25 (15) ◽

pp. 1827-1832 ◽

Cited By ~ 18

Author(s):

Jian Wan ◽

Li Zhang ◽

Guangfu Yang

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Quantitative Structure ◽

Density Functional Theory Study ◽

Functional Theory ◽

Protoporphyrinogen Oxidase ◽

Structure Activity Relationships ◽

Structure Activity ◽

Quantitative Structure Activity Relationships

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Corrosion inhibitor potential of four phenyltetrazoles derivatives using density functional theory and quantitative structure-activity relationships approach

Journal of Applied Sciences and Environmental Management ◽

10.4314/jasem.v23i4.15 ◽

2019 ◽

Vol 23 (4) ◽

pp. 665

Author(s):

B.T. Ogunyemi ◽

I.A. Adejoro

Keyword(s):

Density Functional Theory ◽

Corrosion Inhibitor ◽

Density Functional ◽

Quantitative Structure ◽

Functional Theory ◽

Structure Activity Relationships ◽

Structure Activity ◽

Quantitative Structure Activity Relationships

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Emulsifier-phenol bioconjugates as antioxidants. Molecular descriptors based on density functional theory in quantitative structure–activity relationships

Food Research International ◽

10.1016/j.foodres.2013.07.014 ◽

2013 ◽

Vol 54 (1) ◽

pp. 230-238 ◽

Cited By ~ 2

Author(s):

Marianne N. Lund ◽

Ran Liang ◽

Jian-Ping Zhang ◽

Rui-Min Han ◽

Yu-Xi Tian ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Molecular Descriptors ◽

Quantitative Structure ◽

Functional Theory ◽

Structure Activity Relationships ◽

Structure Activity ◽

Quantitative Structure Activity Relationships

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Synthesis, fungicidal activity, structure-activity relationships (SARs) and density functional theory (DFT) studies of novel strobilurin analogues containing arylpyrazole rings

Scientific Reports ◽

10.1038/s41598-018-26154-5 ◽

2018 ◽

Vol 8 (1) ◽

Cited By ~ 2

Author(s):

Yuanyuan Liu ◽

Kunzhi Lv ◽

Yi Li ◽

Qiuli Nan ◽

Jinyuan Xu

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Fungicidal Activity ◽

Dft Studies ◽

Functional Theory ◽

Structure Activity Relationships ◽

Structure Activity ◽

Activity Structure

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A density functional theory study of structure-activity relationships in caffeic and dihydrocaffeic acids and related monophenols

Journal of the American Oil Chemists Society ◽

10.1007/s11746-003-0720-2 ◽

2003 ◽

Vol 80 (5) ◽

pp. 459-466 ◽

Cited By ~ 23

Author(s):

Evangelos G. Bakalbassis ◽

Nikolaos Nenadis ◽

Maria Tsimidou

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory ◽

Structure Activity Relationships ◽

Structure Activity

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Quantitative Structure-Activity Relationship (QSAR) study of a series of 2-thioarylalkyl benzimidazole derivatives by The Density Functional Theory (DFT)

10.17352/ojbb.000009 ◽

2021 ◽

pp. 023-029

Author(s):

Beke Digre Ekozias ◽

Kone Mawa ◽

Diarrasouba Fatogoma

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Quantitative Structure Activity Relationship ◽

Activity Relationship ◽

Benzimidazole Derivatives ◽

Quantitative Structure ◽

Qsar Study ◽

Functional Theory ◽

Structure Activity ◽

The Density Functional Theory

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Synthesis, Fungicidal Activity, Structure–Activity Relationship and Density Functional Theory Studies of Novel Oxime Ether Derivatives Containing 1-Aryl-3-Oxypyrazoles

Journal of Chemical Research ◽

10.3184/174751915x14424777344265 ◽

2015 ◽

Vol 39 (10) ◽

pp. 594-600 ◽

Cited By ~ 1

Author(s):

Kunzhi Lv ◽

Yuanyuan Liu ◽

Yi Li ◽

Guanghui Xu ◽

Xuechun Pan ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Fungicidal Activity ◽

Structure Activity Relationship ◽

Activity Relationship ◽

Oxime Ether ◽

Functional Theory ◽

Structure Activity ◽

Activity Structure

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Quantitative Structure-Activity/Property/Toxicity Relationships through Conceptual Density Functional Theory-Based Reactivity Descriptors

Quantitative Structure-Activity Relationships in Drug Design, Predictive Toxicology, and Risk Assessment - Advances in Chemical and Materials Engineering ◽

10.4018/978-1-4666-8136-1.ch004 ◽

2015 ◽

pp. 123-179 ◽

Cited By ~ 1

Author(s):

Sudip Pan ◽

Ashutosh Gupta ◽

Venkatesan Subramanian ◽

Pratim K. Chattaraj

Keyword(s):

Density Functional Theory ◽

Biological Activity ◽

Density Functional ◽

Successful Implementation ◽

Quantitative Structure ◽

Conceptual Density Functional Theory ◽

Functional Theory ◽

Reactivity Descriptors ◽

Structure Activity ◽

Regular Change

Developing effective structure-activity/property/toxicity relationships (QSAR/QSPR/QSTR) is very helpful in predicting biological activity, property, and toxicity of a given set of molecules. Regular change in these properties with the structural alteration is the main reason to obtain QSAR/QSPR/QSTR models. The advancement in making different QSAR/QSPR/QSTR models to describe activity, property, and toxicity of various groups of molecules is reviewed in this chapter. The successful implementation of Conceptual Density Functional Theory (CDFT)-based global as well as local reactivity descriptors in modeling effective QSAR/QSPR/QSTR is highlighted.

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