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

TY - JOUR

T1 - Towards an identification of the pyrethroid pharmacophore. A molecular modelling study of some pyrethroid esters

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

M3 - Journal article

C2 - 3504962

SN - 0920-654X

VL - 1

SP - 181

EP - 195

JO - Journal of Computer-Aided Molecular Design

JF - Journal of Computer-Aided Molecular Design

IS - 3

ER -