-
5
-
-
85030906156
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-
Since in vivo the estereal functionality is immediately cleaved to the corresponding carboxylate, the calculations concern the carboxylic acid
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Since in vivo the estereal functionality is immediately cleaved to the corresponding carboxylate, the calculations concern the carboxylic acid.
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-
-
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7
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84987142150
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and references therein
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Ladner D.W. Pestic. Sci. 29:1990;317. and references therein.
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Ladner, D.W.1
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8
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Hattori J., Brown D., Mourad G., Labbe H., Ouellet T., Sunhoara G., Rutledge R., King J., Miki B. Mol. Gen. Genetics. 246:1995;419.
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Hattori, J.1
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Sunhoara, G.6
Rutledge, R.7
King, J.8
Miki, B.9
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15
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0344110495
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We choosed as descriptors HOMO-LUMO energy gap, their topology, the frontier electron density (directly related to the measure of proton affinity), the heat of formation, the reactivity index, partial charges and MEPs because these are the most significant quantum chemistry descriptors to understanding the mechanism of binding with the enzyme, as it was already proved in studies of both other classes of ALS herbicides and other bioactive compounds. For significant examples, see:
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We choosed as descriptors HOMO-LUMO energy gap, their topology, the frontier electron density (directly related to the measure of proton affinity), the heat of formation, the reactivity index, partial charges and MEPs because these are the most significant quantum chemistry descriptors to understanding the mechanism of binding with the enzyme, as it was already proved in studies of both other classes of ALS herbicides and other bioactive compounds. For significant examples, see: López-Romero E., Evrard G., Durant F., Sevrin M., George P. Bioorg. Med. Chem. 6:1998;1745.
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López-Romero, E.1
Evrard, G.2
Durant, F.3
Sevrin, M.4
George, P.5
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16
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0033917401
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The heat of formation can be considered instead of total energy since the conformational analysis was carried out by using a semiempirical method since we could not use ab initio methods in order to calculate these properties. Eventually, the molecular volume and surface are still important, but especially in helping to choose the most active conformers of a compound and will be considered in a further study aimed to develop a receptor model of this class of herbicide
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Werbovets K.A., Bhattacharjee K.A., Brendle J.J., Scovill J.P. Bioorg. Med. Chem. 8:2000;1741. The heat of formation can be considered instead of total energy since the conformational analysis was carried out by using a semiempirical method since we could not use ab initio methods in order to calculate these properties. Eventually, the molecular volume and surface are still important, but especially in helping to choose the most active conformers of a compound and will be considered in a further study aimed to develop a receptor model of this class of herbicide.
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(2000)
Bioorg. Med. Chem.
, vol.8
, pp. 1741
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-
Werbovets, K.A.1
Bhattacharjee, K.A.2
Brendle, J.J.3
Scovill, J.P.4
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19
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84986437005
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Mohamadi F., Richards N.G.J., Guida W.C., Liskamp R., Lipton M., Caulfield C., Chang G., Hendrickson T., Still W.C. J. Comput. Chem. 11:1990;440.
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Mohamadi, F.1
Richards, N.G.J.2
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Lipton, M.5
Caulfield, C.6
Chang, G.7
Hendrickson, T.8
Still, W.C.9
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21
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0002627443
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J.C. Streibig, & P. Kudsk. Boca Raton: CRC Press
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Streibig J.C., Rudemo M., Jensen J.E. Streibig J.C., Kudsk P. Jensen, Dose-response curves and statistical models in Herbicide bioassays. 1993;29-55 CRC Press, Boca Raton.
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Jensen, Dose-response Curves and Statistical Models in Herbicide Bioassays
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Streibig, J.C.1
Rudemo, M.2
Jensen, J.E.3
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30
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0025981233
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Tuppurainen K., Lotjonen S., Laatikainen R., Vartiainen T., Maran U., Strandberg M., Tamm T. Mutat. Res. 247:1991;97.
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Tuppurainen, K.1
Lotjonen, S.2
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Maran, U.5
Strandberg, M.6
Tamm, T.7
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31
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85030910208
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LUMO=-0.87 eV values
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LUMO=-0.87 eV values.
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49
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0029065636
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A receptor surface model is a hypothetical model which characterize the putative site of a receptor, based on the construction of surfaces representing both spatial and electrostatic properties of the receptor active site. It is visually intuitive and can be further refined when other activity data are available
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A receptor surface model is a hypothetical model which characterize the putative site of a receptor, based on the construction of surfaces representing both spatial and electrostatic properties of the receptor active site. It is visually intuitive and can be further refined when other activity data are available Hahn M. J. Med. Chem. 38:1995;2080.
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(1995)
J. Med. Chem.
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Hahn, M.1
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