Towards an identification of the pyrethroid pharmacophore. A molecular modelling study of some pyrethroid esters

J R Byberg; Flemming Steen Jørgensen; P D Klemmensen

doi:10.1007/BF01677043

Towards an identification of the pyrethroid pharmacophore. A molecular modelling study of some pyrethroid esters

J R Byberg, Flemming Steen Jørgensen, P D Klemmensen

9 Citations (Scopus)

Abstract

A molecular modelling and computer graphics study of a series of pyrethroid insecticides has been carried out. The three-dimensional arrangement of the groups essential for the biological activity (pharmacophore) has been identified for the acid and the alcohol moieties, respectively. These pharmacophores are based on the relationship between molecular structure and biological activity for a number of pyrethroid esters. The pharmacophores, which describe the relative location in space of the unsaturated systems, the dimethyl groups and the ester moiety, may be useful in the design of novel compounds with pyrethroid activity.

Original language	English
Journal	Journal of Computer - Aided Molecular Design
Volume	1
Issue number	3
Pages (from-to)	181-95
Number of pages	15
ISSN	0920-654X
DOIs	https://doi.org/10.1007/BF01677043
Publication status	Published - 1987

Keywords

Binding Sites
Computer Graphics
Drug Design
Models, Molecular
Pyrethrins
Structure-Activity Relationship

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10.1007/BF01677043

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abstract = "A molecular modelling and computer graphics study of a series of pyrethroid insecticides has been carried out. The three-dimensional arrangement of the groups essential for the biological activity (pharmacophore) has been identified for the acid and the alcohol moieties, respectively. These pharmacophores are based on the relationship between molecular structure and biological activity for a number of pyrethroid esters. The pharmacophores, which describe the relative location in space of the unsaturated systems, the dimethyl groups and the ester moiety, may be useful in the design of novel compounds with pyrethroid activity.",

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AU - Byberg, J R

AU - Jørgensen, Flemming Steen

AU - Klemmensen, P D

PY - 1987

Y1 - 1987

N2 - A molecular modelling and computer graphics study of a series of pyrethroid insecticides has been carried out. The three-dimensional arrangement of the groups essential for the biological activity (pharmacophore) has been identified for the acid and the alcohol moieties, respectively. These pharmacophores are based on the relationship between molecular structure and biological activity for a number of pyrethroid esters. The pharmacophores, which describe the relative location in space of the unsaturated systems, the dimethyl groups and the ester moiety, may be useful in the design of novel compounds with pyrethroid activity.

AB - A molecular modelling and computer graphics study of a series of pyrethroid insecticides has been carried out. The three-dimensional arrangement of the groups essential for the biological activity (pharmacophore) has been identified for the acid and the alcohol moieties, respectively. These pharmacophores are based on the relationship between molecular structure and biological activity for a number of pyrethroid esters. The pharmacophores, which describe the relative location in space of the unsaturated systems, the dimethyl groups and the ester moiety, may be useful in the design of novel compounds with pyrethroid activity.

KW - Binding Sites

KW - Computer Graphics

KW - Drug Design

KW - Models, Molecular

KW - Pyrethrins

KW - Structure-Activity Relationship

U2 - 10.1007/BF01677043

DO - 10.1007/BF01677043

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JO - Journal of Computer-Aided Molecular Design

JF - Journal of Computer-Aided Molecular Design

IS - 3

ER -

Towards an identification of the pyrethroid pharmacophore. A molecular modelling study of some pyrethroid esters

Abstract

Keywords

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