The energy change on each Occupied Molecular Orbital as a function of rotation about the C-C bond in ethane was studied using the B3LYP, mPWB95 functional and MP2 methods with different basis sets. Also, the effect of the ZPE on rotational barrier was analyzed. We have found that σ and π energies contribution stabilize a staggered conformation. The σs molecular orbital stabilizes the staggered conformation while the stabilizes the eclipsed conformation and destabilize the staggered conformation. The πz and molecular orbitals stabilize both the eclipsed and staggered conformations, which are destabilized by the πv and molecular orbitals. The results show that the method of calculation has the effect of changing the behavior of the energy change in each Occupied Molecular Orbital energy as a function of the angle of rotation about the C–C bond in ethane. Finally, we found that if the molecular orbital energy contribution is deleted from the rotational energy, an inversion in conformational preference occurs.
A series of seven 2-amino-4-arylthiazoles were prepared following Hantzsch's modified method under microwave irradiation. A set of 50 derivatives was obtained and the in vitro activity against Giardia intestinalis was evaluated. The results on the biological activity revealed that, in general, the N-(5-bromo-4-arylthiazol-2-yl)-acetamide scaffold showed high bioactivity. In particular, compounds 6e (IC 50 = 0.39 μM) and 6b (IC 50 = 0.87 μM) were found to be more potent than the positive control metronidazole. Citoxicity and acute toxicity tests performed showed low toxicity and high selectivity of the most active compounds (6e SI = 139, 6b SI = 52.3). A QSAR analysis was applied to a data set of 37 obtained 2-amino-4-arylthiazoles derivatives and the best model described a strongly correlation between the anti-giardiasic activity and molecular descriptors as E2M, RDF115m, F10, MATS6v, and Hypnotic-80, with high statistical quality. This finding indicates that N-substituted aminothiazole scaffold should be investigated for the development of highly selective anti-giardial agent.
Studies investigating the correlation between metal content in water and metal levels in children are scarce worldwide, but especially in developing nations. Therefore, this study investigates the correlation between arsenic, chromium, and mercury concentrations in drinking and cooking water and in blood and urine samples collected from healthy and supposedly non-exposed children from a rural area in Yucatan, Mexico. Mercury in water shows concentrations above the recommended World Health Organization (WHO) value for drinking and cooking water. Also, 25% of the children show mercury in urine above the WHO recommended value. Multivariate analyses show a significant role for drinking and cooking water as a vector of exposure in children. Also, the factor analysis shows chronic exposure in the case of arsenic, as well as an ongoing detoxification process through urine in the case of mercury. Further studies should be done in order to determine other potential metal exposure pathways among children.
Merida is the largest urban center in the Mexican State of Yucatan. Here domestic sewage is deposited in poorly built septic tanks and is not adequately treated. Because of contamination from such waste, water from the top 20 m of the aquifer is unsuitable for human consumption. Given this situation and because children are highly vulnerable to environmental pollution, including exposure to toxic trace elements, this study focused on evaluating the exposure of children to arsenic (As), chromium (Cr), and mercury (Hg) in water. It also evaluated the relationship between the levels of these elements in water and their concentrations in urine and blood. Among the 33 children monitored in the study, arsenic surpassed WHO limits for blood in 37% of the cases, which could result from the ingestion of poultry contaminated with organoarsenic compounds. In the case of WHO limits for Mercury, 65% of the water samples analyzed, 28% of urine samples, and 12% of blood samples exceeded them. Mercury exposure was correlated with biological sex, some lifestyle factors, and the zone in Merida in which children live. These data suggest that the levels of some toxic metals in children may be affected by water source, socioeconomic factors, and individual behavior.
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