A perspective on the role of quantitative structure-activity and structure-property relationships in herbicide discovery

BACKGROUND: For the last 15 years the agrochemical industry has focused on using genetic modification to put genes that confer resistance to existing commercial herbicides into crop plants rather than on discovering new herbicides with novel modes of action. The widespread appearance of weeds resistant to those herbicides is now causing the industry to revive their herbicide discovery programs. RESULTS: Elucidation of quantitative structure–activity relationships (QSARs) played a major role in the discovery and development of existing commercial herbicides, but the advent of genetically modified crops has caused published work (at least) in the area to drift from the industrial arena into academic studies. The focus has also turned inward, to refining models for established herbicide targets instead of elucidating new ones. CONCLUSION: This perspective highlights the importance of QSARs and quantitative structure–property relationships (QSPRs) to herbicide discovery in an historical context and provides some guidance as to how they might profitably be applied going forward. Copyright © 2011 Society of Chemical Industry     

The elemental composition of asteroid 433 eros: results of the NEAR-shoemaker X-ray spectrometer

We report major element composition ratios for regions of the asteroid 433 Eros imaged during two solar flares and quiet sun conditions during the period of May to July 2000. Low aluminum abundances for all regions argue against global differentiation of Eros. Magnesium/silicon, aluminum/silicon, calcium/silicon, and iron/silicon ratios are best interpreted as a relatively primitive, chondritic composition. Marked depletions in sulfur and possible aluminum and calcium depletions, relative to ordinary chondrites, may represent signatures of limited partial melting or impact volatilization.     

Lagrangian numerical simulations of canopy air flow effects on maize pollen dispersal

A three-dimensional Lagrangian random flight model was constructed for numerical simulations of maize pollen dispersion. The model simulates the paths of tracer particles which are interpreted as individual pollen grains, with particle motion determined by the mean flow and a stochastic turbulent velocity. The Lagrangian approach was chosen because it can be extended to complex flow regimes. The capacity of the model to simulate measured patterns of pollen deposition was tested by comparing simulations to measurements for a small maize canopy isolated within a large field of soybeans near Ames, Iowa, USA in August 2003. For this application, measurements from a single point meteorological observation were used to generate a surface layer wind profile over the maize canopy and surrounding soybean field. The method used to construct the wind field included development of internal boundary layers as the airflow passed from one canopy surface to another. The dispersion model produced spatial patterns of particle deposition that included the sharp near-source deposition gradient consistent with observations. The model tended to over-predict particle deposition near the source field and under-predict deposition at greater distances. Inclusion of the effect of the roughness difference between the maize canopy and the surrounding soybean canopy on the flow field was found to be essential for simulation accuracy. Agreement with observations improved considerably by including an approximation for vertical motions induced by changes in surface cover. These results indicate that the Lagrangian random flight model provides a realistic simulation of pollen dispersal from an isolated maize canopy. A more complete hydrodynamic model should be explored to better represent the influence of surface inhomogeneities on winds and turbulence.     

Survival of bacterial DNA and culturable bacteria in archived soils from the Rothamsted Broadbalk experiment

Dried soil samples from many sources have been stored in archives world-wide over the years, but there has been little research on their value for studying microbial populations. Samples collected since 1843 from the Broadbalk field experiment on crop nutrition at Rothamsted have been used to document changes in the structure and composition of soils as agricultural practices evolve, also offering an invaluable record of environmental changes from the pre- to post-industrial era in the UK. To date, the microbial communities of these soils have not been studied, in part due to the well-documented drop in bacterial culturability in dried soils. However, modern molecular methods based on PCR amplification of DNA extracted directly from soil do not require bacterial cells to be viable or intact and may allow investigations into the legacy of bacteria that were present at the time of sample collection.

In a preliminary study, to establish if dried soils can provide a historical record of bacterial communities, samples from the Broadbalk soil archive dating back to 1868 were investigated and plots treated with either farmyard manure (FYM) or inorganic fertilizer (NPK) were compared. As anticipated, the processes of air-drying and milling greatly reduced bacterial viability whilst DNA yields declined less and may be preserved by desiccation. A higher proportion of culturable bacteria survived the archiving process in the FYM soil, possibly protected by the increased soil organic matter. The majority of surviving bacteria were firmicutes, whether collected in 2003 or in 1914, but a wide range of genera was detected in DNA extracted from the samples using PCR and DGGE of 16S rRNA genes. Analysis of DGGE band profiles indicated that the two plots maintained divergent populations. Sequence analysis of bands excised from DGGE gels, from a sample collected in 1914, revealed DNA from - and β-proteobacteria as well as firmicutes. PCR using primers specific for ammonia oxidizing bacteria showed similar band profiles across the two treatments in recently collected samples, however older samples from the NPK plot showed greater divergence. Primers specific for the genus Pseudomonas were designed and used in real-time quantitative PCR to indicate that archived soil collected in 1868 contained 10-fold less pseudomonad DNA than fresh soil, representing around 10⁵ genomes g⁻¹ soil. Prior to milling, dramatically less pseudomonad DNA was extracted from recently collected air-dried soil from the NPK compared to the FYM plot; otherwise, the two plots followed similar trends. Overall bacterial abundance, diversity and survival during the archiving process differed in the two soils, possibly due to differences in clay and soil organic matter content. Nevertheless, the results demonstrate that air-dried soils can protect microbial DNA for more than 150 years and offer an invaluable resource for future research.     

Excitation Gap in the Normal State of Underdoped Bi2Sr2CaCu2O8+delta

Angle-resolved photoemission experiments reveal evidence of an energy gap in the normal state excitation spectrum of the cuprate superconductor Bi2Sr2CaCu2O8+delta. This gap exists only in underdoped samples and closes around the doping level at which the superconducting transition temperature Tc is a maximum. The momentum dependence and magnitude of the gap closely resemble those of the dx2-y2 gap observed in the superconducting state. This observation is consistent with results from several other experimental techniques, which also indicate the presence of a gap in the normal state. Some possible theoretical explanations for this effect are reviewed.     

Traumatic luxation of the cubital joint (elbow) in dogs: 44 cases (1978-1988).

The medical records from 44 dogs with traumatic luxation of the cubital joint were reviewed. Closed reduction was performed in 35 dogs, and open reduction in 9 dogs. Excellent or good results were achieved in 31 of 35 dogs (88.6%) treated by closed reduction and in 5 of 9 dogs (55.6%) treated by open reduction. Collateral ligament repair, performed in 5 dogs, did not appear to affect the prognosis. Factors such as body weight and type and duration of external coaptation also did not appear to influence the outcome. Increased dysfunction associated with open reduction most likely was caused by the chronic nature of the dislocation, iatrogenic damage to the articular cartilage during reduction, or both. A good prognosis for return to normal function with minimal gait abnormality can be expected in most cases of traumatic luxation of the cubital joint treated by early closed reduction.     

Study of some factors affecting the growth and development of myoga (Zingiber mioga Roscoe)

In order to optimise production of the edible flower buds produced by myoga (Zingiber mioga Roscoe) a greater understanding of the growth and development of the plant and factors influencing flower initiation and development are required. The vegetative growth phase in myoga was characterised by a distinct period of pseudostem development from the planted rhizome piece followed by an extended period of rhizome growth from both the base of pseudostems and the planted rhizome piece. The transition from pseudostem formation to the initiation of rhizome growth occurred at the same time as the dry weight of the planted rhizome piece ceased to decline. Flower bud initiation and development occurred over an extended period, beginning soon after the commencement of new rhizome growth and ending prior to foliage senescence. Flower buds were observed at the terminal meristem of first, second, third and fourth order rhizomes. Increasing temperatures stimulated both increased vegetative growth and flower bud initiation and development. Low flower bud yields recorded under conditions of low temperature were the result of reduced rate of floral initiation and not abortion of flower buds. Increased shading of plants grown under glasshouse conditions resulted in reduced flower bud yield and similarly the response resulted from decreased initiation rather than abortion.     

Metal chelate molluscicides: The redistribution of iron diazaalkanolates from the gut lumen of the slug,Deroceras reticulatum (Müller) (Pulmonata: Limacidae)

Two related iron chelates, one toxic to slugs by ingestion, the other not, were introduced into the foregut of D. reticulatum. The subsequent movement and redistribution of the metal within the slug tissues was studied by labelling the chelates with the radioactive isotope ⁵⁵Fe. In slugs which survived treatment approximately half of the ⁵⁵Fe was voided in faeces. The iron retained became unevenly distributed, the highest concentration occurring in the digestive gland, irrespective of the chelate used. At high doses, slugs treated with tris(1-oxo-1,2-diazabutan-2-oxido)Fe(III) were fatally poisoned while those treated with the homologue, tris(1-oxo-1,2-diazaoctan-2-oxido)Fe(III) were not. Slugs killed by the toxic chelate consistently contained proportionally less iron in the digestive gland and proportionally more in the body wall and reproductive system. Dosing slugs already killed by carbon dioxide asphyxiation gave a similar pattern, suggesting that the greater mobility of the iron from the toxic chelate was not a function of the slugs' metabolism.