Understanding the quantitative role of the binding chain (CH2)n (n=1,2 and 3) on the physicochemical character in the intramolecular reaction: Case of triene-amide

In this study, we will be studied quantitatively the binding chain role and understanding the interactions between diene (D) and dienophile (Dp) fragments in the intra-molecule (IM) and identifying the physicochemical variations of these fragments when passing from the isolated fragment (IF) to the linked fragment (LF) at the intra-molecule using the nucleophilic and electrophilic Fukui functions  calculated by DFT (density functional theory) method with the B3LYP hybrid and 6-31G(d,p) basis set level. The results found show that the binding chain has a low contribution to the physicochemical character of the intra-molecule and that his principal role focuses on the transfer of the charge between fragments, the quantitative studies we permit to conclude that the nucleophilic Fukui functions of Diene are remains unchanged in the linked fragment than that in diene (D) of isolated fragment (FDIF) as (and the electrophilic Fukui function of dienophile is divided almost in half in the linked fragment than that in dienophile (Dp) in isolated fragment as

An approached method for predict the nature of the reaction mechanism by assessment of the binding chain (CH2)n (n=1, 2 and 3) role to the intramolecular cycloaddition Diels-Alder reaction of triene amide

In this study, we propose a new approach that their purposes to facilitate the theoretical examinations of the intramolecular Diels-Alder (IMDA) reactions of triene amide and other IMDA reactions. In this end, the nature of reaction mechanism (NRM) will be determined by evaluating the contribution of binding chain on the HOMO and LUMO energies of triene amide. During our study, we have used the density functional theory (DFT) combined with B3LYP hybrid and 6-31G(d,p) basis set level. The results found shows that the binding chain has a negligible contribution on the HOMO and LUMO energies of triene amide molecule. Therefore, the diene and dienophile are treated as they were in isolated fragments. Thus the calculation of the NRM reveals that these reactions are at normal electronic demand (NED) in accordance with the results found by charge transfer between fragments in the transition state

Controversial issues in the management of hyperprolactinemia and prolactinomas : an overview by the Neuroendocrinology Department of the Brazilian Society of Endocrinology and Metabolism

Prolactinomas are the most common pituitary adenomas (approximately 40% of cases), and they represent an important cause of hypogonadism and infertility in both sexes. The magnitude of prolactin (PRL) elevation can be useful in determining the etiology of hyperprolactinemia. Indeed, PRL levels > 250 ng/mL are highly suggestive of the presence of a prolactinoma. In contrast, most patients with stalk dysfunction, drug-induced hyperprolactinemia or systemic diseases present with PRL levels < 100 ng/mL. However, exceptions to these rules are not rare. On the other hand, among patients with macroprolactinomas (MACs), artificially low PRL levels may result from the so-called “hook effect”. Patients harboring cystic MACs may also present with a mild PRL elevation. The screening for macroprolactin is mostly indicated for asymptomatic patients and those with apparent idiopathic hyperprolactinemia. Dopamine agonists (DAs) are the treatment of choice for prolactinomas, particularly cabergoline, which is more effective and better tolerated than bromocriptine. After 2 years of successful treatment, DA withdrawal should be considered in all cases of microprolactinomas and in selected cases of MACs. In this publication, the goal of the Neuroendocrinology Department of the Brazilian Society of Endocrinology and Metabolism (SBEM) is to provide a review of the diagnosis and treatment of hyperprolactinemia and prolactinomas, emphasizing controversial issues regarding these topics. This review is based on data published in the literature and the authors' experience

Value Of Genetic Studies To Identify Type 2 Diabetes Susceptibility Genes

[No abstract available]627257258Zimmet, P., Albert, K.G., Shaw, J., Global and societal implications of the diabetes epidemic (2001) Nature, 414, pp. 782-787Hotamisligil, G.S., Shargill, N.S., Spiegelman, B.M., Adipose expression of tumor necrosis factor-alpha: Direct role in obesity-linked insulin resistance (1993) Science, 259, pp. 87-91Yudkin, J.S., Stehouwer, C.D., Emeis, J.J., Coppack, S.W., C-reactive protein in healthy subjects: Associations with obesity, insulin resistance, and endothelial dysfunction: A potential role for cytokines originating from adipose tissue? (1999) Arterioscler Thromb Vasc Biol, 19, pp. 972-978Festa, A., D'Agostino Jr, R., Howard, G., Mykkänen, L., Tracy, R.P., Haffner, S.M., Subclinical inflammation as part of the insulin resistance syndrome: The Insulin Resistance Atherosclerosis Study (IRAS) (2000) Circulation, 102, pp. 42-47Dandona, P., Aljada, A., Chaudihuri, A., Mohanty, P., Endothelial disfunction, imflammation and diabetes (2004) Rev Endocr Metab Dis, 5, pp. 189-197Romao, I., Roth, J., Environmental interactions in obesity and type 2 diabetes (2008) J Am Diet Assoc, 108, pp. S24-S28Bell, G.I., Pictet, R.L., Rutter, W.J., Cordell, B., Tischer, E., Goodman, H.M., Sequence of the human insulin gene (1980) Nature, 284, pp. 26-32Zeggini, E., New era for type 2 diabetes genetics (2007) Diabetes Med, 24, pp. 1181-1186Frayling, T.M., Evans, J.C., Bulman, M.P., Pearson, E., Allen, L., Owen, K., Beta-cell genes and diabetes: Molecular and clinical characterization of mutations in transcription factor (2001) Diabeters, 50, pp. S94-100Association of il-4 and il-1rn (receptor antagonist) gene variants and the risk of type 2 diabetes mellitus. 2008,07:259-26

Theoretical study of the regioselectivity in the intramolecular Diels–Alder Reaction of the Molecule Triene Amide.

The regioselectivity in the intramolecular Diels Alder reaction (IMDA) of the molecule triene-amide for the synthesis in the hexahydroindole product, is done the object of our present work, two product regioisomers are feasible, the analysis of PES (potential energy surface) shows that the fused isomer is the main product and that bridged isomer is the minority product, this preference is also confirmed by the maximum hardness global (MHP), in this study we used the density functional theory (DFT) at the hybrid B3LYP and basis set level 6-31G (d, p), the geometries are optimized for reagents, thus the transition states and for products, the calculation of the bond order (BO) using natural population analysis (NBO) explains that all the transition states are asynchronous, and the analysis by IRC (intrinsic reaction coordinate) of the majority compound shows that the reaction IMDA is concerted.  The effect of the solvent toluene is taken into account by using the polarizable contium model (PCM)

Contamination des eaux souterraines et des sois par tes fluorures et leur impact à proximité des mines et d'usines d'exploitation des phosphates (Maroc)

Cette étude est une contribution à la connaissance hydrochimique du système aquifère existant à proximité des mines et d'usines d'exploitation des phosphates (Province de Khouribga, Maroc). Elle a pour objectif de mettre en évidence la pollution des eaux souterraines par les fluorures d'origine phosphatière. L'étude hydrochimique des eaux souterraines de la zone d'étude a permis d'apprécier la qualité des eaux souterraines et de mettre en évidence la contamination de ces eaux par les fluorures. La majorité des puits exploitant la nappe superficielle dépassent largement les normes de potadilité et ils sont à utiliser avec précaution en agriculture. La caractérisation physico-chimique des sols, montre que les teneurs en fluorures sont beaucoup plus importantes que celles existant dans l'eau, ceci est dû à l'accumulation des poussières fluorées. d'origine phosphatière, d'une année à l'autre. Les produits agricoles dans ces zones risquent d'être contaminés ce qui explique le développement de la fluorose, dans ces régions, malgré les faibles teneurs de fluorure dans les eaux d'alimentation. L'analyse statistique nous a permis de mettre en évidence les nuisances causées par les fluorures à l'environnement

17-hydroxyprogesterone deficiency as a cause of sexual infantilism and arterial hypertension: Laboratory and molecular diagnosis - a case report

The differential diagnosis of hypertension associated with hypokalemia in infancy and adolescence should necessarily include deficiency of the 17 alpha-hydroxylase enzyme, a rare form of congenital adrenal hyperplasia (CAH). In addition to hypertension, the classic syndrome caused by this deficiency is characterized by suppressed production of sex hormones and consequently sexual infantilism. Although rare (1% of all forms of CAH), there appears to be a higher incidence of this syndrome in some population groups. This is a case report on two sisters followed up at the Department of Obstetrics and Gynecology, School of Medicine, Universidade Estadual de Campinas (UNICAMP), who were both found to have the 46,XY genotype with homozygosis for W406R, exon 7 of the CYP17 gene (OMIM 202110). The condition was diagnosed only at puberty when hypergonadotropic hypogonadism resulted in sexual infantilism; however, arterial hypertension had been present since infancy and late diagnosis and lack of timely adequate treatment resulted in complications.232949

Quantitative study by the Electrophilic and Nucleophilic indexes of chemical reactivity for the intramolecular Diels-Alder reaction of the Triene-Amide Molecule. DFT investigation

In this study, we proposed to examine the reactivity of the intramolecular cycloaddition Diels-Alder (IMDA) reaction of the molecule triene amide by chemical descriptors established globally in the intermolecular reactions (DA), such as of electrophilic index ω and the nucleophilic index N. In order to provide the power releasing or withdrawing of electrons of the diene (D) and dienophile (Dp) fragments in the intramolecular molecule, the polarity of the reaction can be evaluated by the application of these two factors, applied locally to the diene (D) and dienophile (Dp) fragments, other parameters have been introduced to enrich these results, such as transferability index γ and charge transfer (CT) in a transition state. During our study we used density functional theory (DFT) in the hybrid B3LYP and basis set level 6-31G (d, p), the geometries are optimized for the reactants, transition states as well for products, the calculation of the charge transfer is carried out using the natural population analysis (NPA), the results obtained show that the diene (D) fragment is donor of electrons in the IMDA reaction

Impacts négatifs d'une zone industrielle sur les eaux souterraines et sur le cheptel (Cas du Jorf Lasfar, Maroc) : approches pluridisciplinaires

International audienceDans la région étudiée, second pôle industriel du Maroc, les eaux souterraines représentent les seules ressources en eau pour l'alimentation quotidienne de la population rurale et pour l'abreuvement du cheptel. Les résultats des analyses physico-chimiques des eaux montrent que la majorité des puits suivis dépassent les normes de l'OMS relatives à la qualité de l'eau. En effet, la concentration des fluorures dans l'eau de ces villages varie de 0,24 à 4,3 mg/l, ce qui semble être à l'origine de la fluorose dentaire observée chez le bétail de cette région. Les résultats de l'enquête épidémiologique réalisée sur le cheptel montrent une forte contamination par les fluorures générés, en grande partie, par les industries des phosphates. Plusieurs facteurs sont déterminants dans cette contamination, à savoir : approvisionnement en eau, durée d'exposition, approvisionnement en aliments, proximité des industries,

Characterization of a flying ash stemming from the combustion of the coal

In this study, we were interested in the physic - chemical characterization (SEM, BET, X-ray, DTA-TG, and IR) of the flying ashes stemming of the combustion of the coal in the thermal power station of JORF-LASFAR in EL Jadida (Morocco). On the one hand, we deduce from this study that these flying ashes are belonging to the class F Fly ash (according to ASTM standards). The X-ray diffraction shows that the ashes are mainly constituted by the aluminosilicate and the quartz. The thermal analysis (DTA-TG), the IR, and SEM proves the presence of the carbonates of the calcium. On the other hand, after washing the ashes, with the distilled water, an equilibrium of adsorption - desorption of the carbonates was reached after 30 minutes