QSAR studies of the pyrethroid insecticides. Part 3. A putative pharmacophore derived using methodology based on molecular dynamics and hierarchical cluster analysis

Previous studies of the conformational behaviour of a group of synthetic pyrethroid insecticides have been extended to a more structurally diverse set. This includes compounds with different backbones and differing stereochemistry, with both Types I and II biological activity. These compounds also encompass a large range of biological activities. A parameterisation of the CHARMM force field for these compounds has been performed and the extra parameters are reported. Conformational sampling, using molecular dynamics (MD), has been performed for each of the 41 active structures. The accessible conformations of each have been characterised by the values of the common torsion angles using hierarchichal cluster analysis (HCA). A further CA, based on the centroids derived from the conformational sampling, identified a conformation common to at least 39 of the 41 structures. The critical torsion angles of this conformation lie at the centre of the molecule about the ester linkage and are defining an extended conformation, which differs from the minimum energy conformation of deltamethrin used previously. This may represent a putative pharmacophore for kill. The methods used here improve significantly on those used previously. The CHARMM force field was parameterised for the compounds and an improved method of conformational sampling, based on centroid clustering, has also been used.     

Fast, all-optical Rayleigh wave microscope: imaging on isotropic and anisotropic materials

A fast, non-contact Rayleigh wave scanning microscope is demonstrated, which is capable of scan rates of up to a maximum of 1000 measurements/s with typical speeds of up to 250 measurements/s on real samples. The system uses a mode-locked, Q-switched Nd:YAG laser operating at a mode-locked frequency of 82 MHz and a Q-switch frequency of 1 kHz. The Q-switch frequency determines the upper limit of the scanning rate. The generating laser illumination is delivered and controlled by a computer-generated hologram (CGH). The generating laser produces around 30 pulses at 82 MHz and additional harmonics at 164 and 246 MHz and above. The microscope can operate at these harmonics provided the spatial bandwidth of the optics and the temporal bandwidth of the electronics are suitable. The ultrasound is detected with a specialized knife-edge detector. The microscope has been developed for imaging on isotropic materials. Despite this, the system can be used on anisotropic materials, but imaging and interpreting images can be difficult. The anisotropy and grain structure of the material can distort the Rayleigh wavefront, leading to signal loss. A model has been developed to simulate polycrystalline-anisotropic materials; this is discussed along with possible solutions that would overcome the problems associated with anisotropy. Rayleigh wave amplitude images are demonstrated on silicon nitride at 82 and 164 MHz and on polycrystalline aluminium at 82 MHz.     

An improvement in the hygienic instruction of workers in dairy industry enterprises

The article presents the experience of the work on the sanitary education of the workers of the milk industry plants in Moscow and Moscow Province. The Institute's specialists had worked out basing on the studied experience the program of the full-time and external differential sanitary education of the workers of the milk industry which was approved by the Department of the State Sanitary Control of the Ministry of Health of Russia the April 22, 1998. "An exercise book for the sanitary education of the workers of the milk industry plants" was also prepared and published in 1999.     

Modeling the customer in electronic commerce

This paper reviews interface design of web pages for e-commerce. Different tasks in e-commerce are contrasted. A systems model is used to illustrate the information flow between three subsystems in e-commerce: store environment, customer, and web technology. A customer makes several decisions: to enter the store, to navigate, to purchase, to pay, and to keep the merchandize. This artificial environment must be designed so that it can support customer decision-making. To retain customers it must be pleasing and fun, and create a task with natural flow. Customers have different needs, competence and motivation, which affect decision-making. It may therefore be important to customize the design of the e-store environment. Future ergonomics research will have to investigate perceptual aspects, such as presentation of merchandize, and cognitive issues, such as product search and navigation, as well as decision making while considering various economic parameters. Five theories on e-commerce research are presented.     

Hydrogels based on chitosan and dextran as potential drug delivery systems

The release of human growth hormone (GH) from bioartificial polymeric materials in the form of hydrogels, was measured in vitro for up to 3 weeks. Poly(vinyl-alcohol) (PVA) was blended, in different ratios, with two biological polymers, dextran and chitosan respectively. These blends were used to prepare hydrogels, using a freeze–thawing method. The hydrogels were loaded with GH, and their potential use as delivery systems was investigated. The release with time of PVA, in aqueous medium, was also monitored and evaluated. Scanning electron microscopy was used to investigate the structure of the hydrogels. The results obtained indicated that GH can be released from both dextran/PVA and chitosan/PVA hydrogels. The initial GH concentration used for sample loading affected the total quantity of GH released but not the pattern of release. The amount of GH released was affected by the content of the biological component. The percentage of PVA released was low but it was, however, related to the content of chitosan and dextran in the blends. ©1999 Kluwer Academic Publishers     

Combined spectral analysis method to trace the chemical elemental composition of food

We have applied the combined approach to the routine elemental analysis of food using the complex ICP AES + ICP-MS for both major and trace element groups. Matrix elements (up to 15-20), such as Na, Mg, Al, Si, P, K, Ca, Fe, Zn in biological samples can be determined by ICP-AES while the rest elements except of H, C, O, F, Cl measured by more powerful ICP-MS method, which is able to quantify up to 50-60 elements, depending on element/isotope abundances. The application of two methods provides more flexibility when working with unknown matrices and provides cross-checking to improve data reliability and also enhances sample throughput.     

Sol–gel synthesis, structure and bioactivity of Polycaprolactone/CaO • SiO2 hybrid material

A method has been developed to cast novel organic/inorganic polymer hybrids from multicomponent solutions containing tetramethyl orthosilicate, calcium nitrate tetrahydrate, polycaprolactone, water, and methylethyketone via sol-gel process. The existence of the hydrogen bonds between organic and inorganic components of the hybrid and hydroxyapatite formation on the surface was proved by Fourier transform infrared analysis. The morphology of the hybrid material was studied by scanning electron microscopy. The structure of a molecular level dispersion was disclosed by atomic force microscopy, pore size distribution, and surface measurements. The infrared spectra of the hybrid relative to sample soaked in a fluid simulating the composition of human blood plasma suggests that polycaprolactone/CaO * SiO(2) hybrid material synthesised via sol-gel process is bioactive as well as the CaO * SiO(2) gel glass.     

Gradient surface porosity in titanium dental implants: relation between processing parameters and microstructure

To be successful, an implant should be biocompatible, strong and contain surface pores to promote osseointegration. A one-step microwave sintering procedure of titanium powders was attempted in this work. The idea was to take advantage of the peculiar way microwave couple with metallic powders, i.e. generating heat in the interior of the sample and dissipating it away through the surface. This non-conventional heating of titanium powder produced a dense core with surface porosity. The dense core provides the strength while the surface pores promote bone growth. The experiments were carried out in a semi-industrial grade microwave cavity using a alpha-SiC susceptor. Power levels of 1-1.5 kW, and soaking periods of approximately 30 min were used. Microstructural characterization was carried out by a scanning electron microscope. The sintered titanium had gradient porosity on the surface with a thickness of about 100-200 microm depending on the microwave power. The pores were interconnected with size ranging from 30 to 100 microm. This kind of microstructure is favorable for cell growth. Tensile strength values as high as 400 MPa were obtained for these samples.     

Morphological evaluation of bioartificial hydrogels as potential tissue engineering scaffolds

Poly(vinyl alcohol) hydrogels prepared by freeze-thawing procedure represent synthetic systems widely investigated as non-biodegradable scaffolds for tissue regeneration. In order to improve the biocompatibility properties of pure poly(vinyl alcohol) (PVA) hydrogels, blends of PVA with different biological macromolecules, such hyaluronic acid, dextran, and gelatin were prepared and used to produce bioartificial hydrogels. The porosity characteristics of these hydrogels were investigated by scanning electron microscopy and mercury intrusion porosimetry. The morphology of bioartificial hydrogels was evaluated and compared with that of pure PVA hydrogels. In particular the effect exerted by each biological component on pore size and distribution was investigated. The obtained results indicate that when a natural macromolecule is added to PVA the internal structure of the material changes. A small amount of biopolymer induces the structural elements of PVA matrix to take on a well evident lamellar appearance and an apparent preferential orientation. Comparing the results of SEM and mercury intrusion porosimetry it was concluded that hydrogels containing 20% of biological component have the most regular structure and at the same time the lowest total porosity. On the contrary samples with the highest content of natural polymer (40%) show the less regular structure and the highest total porosity.