Electronic descriptors in quantitative structure—activity relationships

Cartier, Alain; Rivail, Jean‐Louis

doi:10.1016/0169-7439(87)80039-4

Cited by 53 publications

(25 citation statements)

References 17 publications

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“…QSAR studies employ mainly empirical descriptors, but they can include quantum chemistry, which provides well-defined theoretical descriptors that encode physicalchemical information. These theoretical descriptors can be used in the design of a training set in QSAR studies, and quantum chemistry offers a more accurate and exhaustive description of electronic effects than empirical methods (Cartier and Rivail 1987). The use of quantum chemical descriptors in the phytosanitary industry to develop QSAR models is rare, but there are many methods available for the construction of mathematical models that relate biological properties to chemical structures.…”

Section: Computational Chemistrymentioning

confidence: 99%

Biopesticides from Natural Products: Current Development, Legislative Framework, and Future Trends

Villaverde¹,

Sandín‐España²,

Sevilla-Morán³

et al. 2016

BioResources

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The importance of biomass as a source of chemicals, biofuels, and energy is widely accepted. Currently, the attention is mainly focused on the valorisation of by-products from lignocellulosic materials. Chemical compounds derived from plants and microorganisms that provide good protection for crops against weeds, pests, and diseases (biopesticide active substances) have been used to formulate pesticides. Their use is increasingly encouraged by new pesticide regulations that discourage the use of harmful active substances. This article reviews the current and future situation of biopesticides, especially natural chemical products, and focuses on their potential within the European pesticide legislative framework. Moreover, this article highlights the importance of the different modes/mechanisms of action of the active substances obtained from natural sources, the role of chemistry in biopesticide development, and how the adoption of integrated pest management practices contributes to a greater trend towards biopesticides.

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Section: Computational Chemistrymentioning

confidence: 99%

Biopesticides from Natural Products: Current Development, Legislative Framework, and Future Trends

Villaverde¹,

Sandín‐España²,

Sevilla-Morán³

et al. 2016

BioResources

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“…Electronic descriptors can be used in the design of a training set in QSAR studies, and the electronic identiiers obtained by quantum mechanical calculations are more precisely than those obtained by semiempirical calculations [15].…”

Section: Quantitative Structure Activity Relationshipmentioning

confidence: 99%

Introductory Chapter: Some Quantitative Structure Activity Relationship Descriptor

Kandemirli¹

2017

Quantitative Structure-Activity Relationship

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“…The first-order term and the second-order term that contain information about possible inductive interactions in a molecule are referred to as α and β polarizabilitity, respectively, [29,30]:…”

Section: Descriptors Generation and Their Definitionsmentioning

confidence: 99%

A QSPR Study for the Prediction of the pKa of N-Base Ligands and Formation Constant Kc of Bis(2,2′-bipyridine)Platinum(II)-N-Base Adducts Using Quantum Mechanically Derived Descriptors

Palaz

Türkkan

Eroğlu

2012

ISRN Physical Chemistry

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Quantitative structure-property relationship (QSPR) study on the acid dissociation constant, pKa of various 22 N-base ligands including pyridines, pyrimidines, purines, and quinolines has been carried out using Codessa Pro methodology and software. In addition, the formation constant, Kc of these ligands with Pt(II)(bpy) 2 2+ (bpy = 2,2 -bipyridine) ion has also been modelled with the same methodology. Linear regression QSPR models of pKa and Kc were established with descriptors derived from AM1 calculations. Among the obtained QSPR models of pKa presented in the study, statistically the most significant one is a four values of ca. 0.81. An analysis of descriptors that involved in the pKa models indicate that reactivity index and charge distribution related descriptors play major roles to model acid dissociation constant of ligands of N bases.

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Electronic descriptors in quantitative structure—activity relationships

Cited by 53 publications

References 17 publications

Biopesticides from Natural Products: Current Development, Legislative Framework, and Future Trends

Biopesticides from Natural Products: Current Development, Legislative Framework, and Future Trends

Introductory Chapter: Some Quantitative Structure Activity Relationship Descriptor

A QSPR Study for the Prediction of the pKa of N-Base Ligands and Formation Constant Kc of Bis(2,2′-bipyridine)Platinum(II)-N-Base Adducts Using Quantum Mechanically Derived Descriptors

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