Journal of Environmental Science and Health, Part B, 2008
Thirty-three organic acids and furfural metabolites were examined for their nematicidal activity ... more Thirty-three organic acids and furfural metabolites were examined for their nematicidal activity against plant-parasitic, free-living and predacious nematodes. Propionic acid, 2-methylhexanoic acid, lactic acid, maleic acid, and furic acid were the most effective nematicides among normal chain organic acids, branched organic acids, hydroxy/keto-acids, dicarboxylic acids and furfural metabolites, respectively. Seven of the tested compounds were found to have more than 90% mortality thus designating them as highly active nematicides. Of the highly active tested compounds, an average octanol/water log P of 0.97 was observed with a range from 0.28 to 2.64, and a Henry's Law constant averaging 2.6 x 10(- 7) atm.m3/mole. Tested chemicals with minor or low nematicidal activity showed an average log P of 1.76 with a range from 0.15 to 3.42 and a Henry's Law constant averaging 16.6 x 10(- 7) atm.m3/mole.
Journal of Environmental Science and Health, Part B, 2007
Thirty-four analogs with variable antifungal activity were selected to develop models for establi... more Thirty-four analogs with variable antifungal activity were selected to develop models for establishing three-dimensional quantitative structure-activity relationships (3D-QSAR). Comparative molecular field analysis (CoMFA) and comparative similarity indices analyses (CoMSIA) were conducted on the group of analogs to determine the structural requirements for selectivity and potency in inhibiting biofilm formation and fungal growth. The best CoMFA model predicted a q(2) = 0.5 and an r(2) = 0.991, and revealed that electrostatic properties play a significant role in potency and selectivity. The best CoMSIA model combined electrostatics, hydrogen bond acceptor and donor, and hydrophobic fields with a q(2) = 0.664 r(2) = 0.952, S = 0.099, and F = 139.892. The analyses of the contour maps from both models provide significant insight into the structural necessities for a potent compound. Therefore, manipulating various chemical properties of the substituted groups on the farnesol chain can be used to enhance the fungicidal properties of the target compound.
Journal of Environmental Science and Health, Part B, 2008
Thirty-three organic acids and furfural metabolites were examined for their nematicidal activity ... more Thirty-three organic acids and furfural metabolites were examined for their nematicidal activity against plant-parasitic, free-living and predacious nematodes. Propionic acid, 2-methylhexanoic acid, lactic acid, maleic acid, and furic acid were the most effective nematicides among normal chain organic acids, branched organic acids, hydroxy/keto-acids, dicarboxylic acids and furfural metabolites, respectively. Seven of the tested compounds were found to have more than 90% mortality thus designating them as highly active nematicides. Of the highly active tested compounds, an average octanol/water log P of 0.97 was observed with a range from 0.28 to 2.64, and a Henry's Law constant averaging 2.6 x 10(- 7) atm.m3/mole. Tested chemicals with minor or low nematicidal activity showed an average log P of 1.76 with a range from 0.15 to 3.42 and a Henry's Law constant averaging 16.6 x 10(- 7) atm.m3/mole.
Journal of Environmental Science and Health, Part B, 2007
Thirty-four analogs with variable antifungal activity were selected to develop models for establi... more Thirty-four analogs with variable antifungal activity were selected to develop models for establishing three-dimensional quantitative structure-activity relationships (3D-QSAR). Comparative molecular field analysis (CoMFA) and comparative similarity indices analyses (CoMSIA) were conducted on the group of analogs to determine the structural requirements for selectivity and potency in inhibiting biofilm formation and fungal growth. The best CoMFA model predicted a q(2) = 0.5 and an r(2) = 0.991, and revealed that electrostatic properties play a significant role in potency and selectivity. The best CoMSIA model combined electrostatics, hydrogen bond acceptor and donor, and hydrophobic fields with a q(2) = 0.664 r(2) = 0.952, S = 0.099, and F = 139.892. The analyses of the contour maps from both models provide significant insight into the structural necessities for a potent compound. Therefore, manipulating various chemical properties of the substituted groups on the farnesol chain can be used to enhance the fungicidal properties of the target compound.
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