4 research outputs found
A Zindo/1 Study of the Cannabinoid-Mediated Inhibition of Adenylyl Cyclase
No full textWe present here the results of a formal structure-property relationship study
carried out for 1 CB - and 2 CB -mediated inhibition of adenylyl cyclase
(ADC) by a group of classical cannabinoid derivatives. The wave function
was calculated with Zerner’s ZINDO/1 method. Several reactivity indices
were calculated from the wave function for a molecular skeleton common to
all the molecules. Multiple regression analysis was employed to find the best
equation for each case. We found that: (1). the variation of the the
cannabinoid-mediated inhibition of ADC is related to the variation of a
definite set of molecular reactivity indices, (2). the internal molecular
orbitals are extremely important in regulating the cannabinoid-receptor
interaction, and (3). the mechanism for the cannabinoid-mediated inhibition
of ADC is different for each receptor, involving electrostatic interactions,
electron transfer and geometrical substituent effects.The main author gratefully acknowledges financial help from the
Department of Chemistry, Faculty of Sciences and comments by Prof. Dr.
Bruce K. Cassels
Quantum chemical modeling of adsorption of thiourea derivatives, that used as inhibitors of microbiological corrosion on the iron of St3s grade of steel
No full textIn the published work, the process of adsorption of organic derivatives of thiourea and dicarboxylic acids (thiourea class) modeled with semi-empirical ZINDO / 1, on iron (97% in steel St3, Poland) is presented. The structures of “thiourea” for the study were chosen so that the sequential complication of the molecular structure could be traced. Such an approach, as will be shown below, reflects with high accuracy the process of protection against corrosion with bacterial content by chemisorption of an organic compound on the metal surface with the formation of a complex compound. In the course of the study, the following compositions were obtained and analyzed: the compositions of the complexes obtained, global and local electro–filter values, a graph showing the dependence of the local electrophilicity of an arbitrary heteroatom taken by the author. The graph shows the equations of the obtained lines
OBSERVATION OF SINGLET-TRIPLET TRANSITIONS IN CAPACITIVE PHOTOCURRENT SPECTROSCOPY OF ORGANIC SOLAR CELLS
No full textAuthor Institution: Department of Chemistry, University of Louisville, Louisville, KY 40292; Department of Electrical & Computer Engineering, University of Louisville, Louisville, KY 40292Fullerene derivatives such as [6,6]-phenyl-C-butyric acid methyl ester (PCBM) and [6,6]-phenyl-C-butyric acid methyl ester (PCBM) are promising electron acceptors for use in efficient organic solar cells. Capacitive photocurrent spectra of both PCBM and PCBM in conjunction with indium tin oxide (ITO) reveal peaks with wavelengths longer than the SS transitions. The energies of low-lying triplet states of both molecules calculated using the ZINDO/S method agree with the experimentally observed transition frequencies. An excitation mechanism that involves collisions between the photoinduced free electrons in ITO and the organic molecules on the interface is proposed to explain the experimental observation. Tests on other organic solar cells are in process. Possibilities of improving the conversion efficiency of organic solar cells utilizing this mechanism will be discussed
Independent and combined effects of improved water, sanitation, and hygiene, and improved complementary feeding, on child stunting and anaemia in rural Zimbabwe: a cluster-randomised trial.
No full textBACKGROUND: Child stunting reduces survival and impairs neurodevelopment. We tested the independent and combined effects of improved water, sanitation, and hygiene (WASH), and improved infant and young child feeding (IYCF) on stunting and anaemia in in Zimbabwe. METHODS: We did a cluster-randomised, community-based, 2 × 2 factorial trial in two rural districts in Zimbabwe. Clusters were defined as the catchment area of between one and four village health workers employed by the Zimbabwe Ministry of Health and Child Care. Women were eligible for inclusion if they permanently lived in clusters and were confirmed pregnant. Clusters were randomly assigned (1:1:1:1) to standard of care (52 clusters), IYCF (20 g of a small-quantity lipid-based nutrient supplement per day from age 6 to 18 months plus complementary feeding counselling; 53 clusters), WASH (construction of a ventilated improved pit latrine, provision of two handwashing stations, liquid soap, chlorine, and play space plus hygiene counselling; 53 clusters), or IYCF plus WASH (53 clusters). A constrained randomisation technique was used to achieve balance across the groups for 14 variables related to geography, demography, water access, and community-level sanitation coverage. Masking of participants and fieldworkers was not possible. The primary outcomes were infant length-for-age Z score and haemoglobin concentrations at 18 months of age among children born to mothers who were HIV negative during pregnancy. These outcomes were analysed in the intention-to-treat population. We estimated the effects of the interventions by comparing the two IYCF groups with the two non-IYCF groups and the two WASH groups with the two non-WASH groups, except for outcomes that had an important statistical interaction between the interventions. This trial is registered with ClinicalTrials.gov, number NCT01824940. FINDINGS: Between Nov 22, 2012, and March 27, 2015, 5280 pregnant women were enrolled from 211 clusters. 3686 children born to HIV-negative mothers were assessed at age 18 months (884 in the standard of care group from 52 clusters, 893 in the IYCF group from 53 clusters, 918 in the WASH group from 53 clusters, and 991 in the IYCF plus WASH group from 51 clusters). In the IYCF intervention groups, the mean length-for-age Z score was 0·16 (95% CI 0·08-0·23) higher and the mean haemoglobin concentration was 2·03 g/L (1·28-2·79) higher than those in the non-IYCF intervention groups. The IYCF intervention reduced the number of stunted children from 620 (35%) of 1792 to 514 (27%) of 1879, and the number of children with anaemia from 245 (13·9%) of 1759 to 193 (10·5%) of 1845. The WASH intervention had no effect on either primary outcome. Neither intervention reduced the prevalence of diarrhoea at 12 or 18 months. No trial-related serious adverse events, and only three trial-related adverse events, were reported. INTERPRETATION: Household-level elementary WASH interventions implemented in rural areas in low-income countries are unlikely to reduce stunting or anaemia and might not reduce diarrhoea. Implementation of these WASH interventions in combination with IYCF interventions is unlikely to reduce stunting or anaemia more than implementation of IYCF alone. FUNDING: Bill & Melinda Gates Foundation, UK Department for International Development, Wellcome Trust, Swiss Development Cooperation, UNICEF, and US National Institutes of Health.The SHINE trial is funded by the Bill & Melinda Gates Foundation (OPP1021542 and OPP113707); UK Department for International Development; Wellcome Trust, UK (093768/Z/10/Z, 108065/Z/15/Z and 203905/Z/16/Z); Swiss Agency for Development and Cooperation; US National Institutes of Health (2R01HD060338-06); and UNICEF (PCA-2017-0002)
