Towards an identification of the pyrethroid pharmacophore. A molecular modelling study of some pyrethroid esters
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Towards an identification of the pyrethroid pharmacophore. A molecular modelling study of some pyrethroid esters. / Byberg, J R; Jørgensen, Flemming Steen; Klemmensen, P D.
In: Journal of Computer - Aided Molecular Design, Vol. 1, No. 3, 1987, p. 181-95.Research output: Contribution to journal › Journal article › Research › peer-review
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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
VL - 1
SP - 181
EP - 195
JO - Journal of Computer-Aided Molecular Design
JF - Journal of Computer-Aided Molecular Design
SN - 0920-654X
IS - 3
ER -
ID: 38394717