Topological estimation of electronic absorption bands of arene absorption spectra as a tool for modeling their toxicity and environmental pollution

A novel application of distance-based topological indices : Wiener (W)-, Szeged (Sz)-, Padmakar-Ivan (PI)-, and Sadhana (Sd)-indices in modeling electronic absorption bands of arene absorption spectra has been described. It is demonstrated that all these indices correlate linearly with the logarithm of beta and para electronic absorption bands in several series of arene systems. The results have shown that our methodology is best suited for the estimation--lnlambda(beta), while comparatively less significant results are obtained in case of the estimation of lnlambda(p). The statistical analysis of the data have shown that PI index gives better results for modeling lnlambda(beta); while Sz index proved better for modeling lnlambda(p). The results are critically discussed on the basis of regression parameters and quality of correlation. Such a study will be useful as a tool for modeling toxicity of arene system as well as their environmental pollution.     

QSAR study on bioconcentration factor (BCF) of polyhalogented biphenyls using the PI index

Attempt has been made to estimate the accuracy, predictive power, and domain of application of the PI (Padmakar-Ivan) index for modeling bioconcentration factor (BCF) of polyhalogenated biphenyls. Relative potential of PI index is investigated by comparing the results obtained using this index with those obtained from Wiener (W) and Szeged (Sz) indices. In addition, attempt has also been made to model hydrophobicity/lipophilicity (logP) of the polyhalogenated biphenyls using these indices. It was observed that these distance-based topological indices gave better results for modeling log BCF than logP.     

Detection of Rsp and Modifier Variation in the Meiotic Drive System SEGREGATION DISTORTER (SD) of DROSOPHILA MELANOGASTER

Identification of allelic variability at the two major loci (Sd and Rsp) that interact to cause sperm dysfunction in Segregation distorter (SD) males of D. melanogaster has been hampered by the difficulty in separating the elements recombinationally. In addition, small differences in the strength of Sd alleles or sensitivities of Rsp alleles to Sd are difficult to measure against background genetic or environmental variation. Viability effects of the markers used to score progeny classes may also introduce a bias. Removal of Sd and E(SD) from their second chromosome location to create a Dp(2;Y)Sd E(SD) chromosome eliminates these problems, since any combination of Rsp alleles can be easily tested without resorting to recombinational techniques. Further, since these pairs of Rsp alleles are compared in their response to Dp Sd E(SD) in the same individual males, background variation and viability effects can be easily removed to allow fine-scale resolution of Rsp differences. Tests of all possible pairwise combination of six laboratory chromosomes in this way revealed at least three and possibly four different Rsp allelic classes. In addition, the hierarchical nature of the tests further allowed for determination of the presence of linked suppressors or enhancers of Sd activity. A sample of 11 second chromosomes selected from a group recently isolated from a natural population was also unambiguously ordered as to Rsp allelic status using this approach. The resultant pattern was similar to that obtained for the laboratory chromosomes, except for the not unexpected observation that the natural population apparently harbored more drive suppressors. The pattern of results obtained from these pairwise combinations of Rsp alleles supports the notion that there are no dominance interactions within the group, but that each responds more or less independently to Sd in giving sperm dysfunction.     

QSAR study on toxicity to aqueous organisms using the PI index

We have attempted to develop quantitative structure-toxicity relationships (QSTRs) to predict hydrophobicity (logP) as well as toxicity (pEC50 microm) of benzene derivatives using recently introduced Padmakar-Ivan (PI) index. The results have shown that both logP as well as pEC50 of benzene derivatives can be modelled excellently in multiparametric models in that the PI index and some indicator parameters are involved. The predictive ability of the models is discussed on the basis of the cross-validation method. The superiority of the PI index over several other topological indices is critically examined.     

评价湖泊富营养化的一个综合模型

湖泊富营养化的评价 ,即确定水体的状态属性 ,实际上是一个将定性问题定量化的多变量的综合决策过程 ,因此 ,对湖泊的富营养化程度进行评价应以综合评价为主 .在综述国内外若干综合评价方法的基础上 ,指出营养状态指数 (TSI)法应可作为湖泊富营养化评价的主要方法 ,因其可对湖泊的营养状态进行连续的数值化分级 ,从而为富营养化机理的定量研究提供坚实基础 .采用层次分析 (AHP)法确定综合评价指标中的权重分配 ,构建一综合评价模型 :TSI =W (Chla)×TSI(Chla) +W (Sd)×TSI(Sd) +W (TP)×TSI(TP)或TSIM=W (Chla)×TSIM(Chla) +W (Sd)×TSIM(Sd) +W (TP)×TSIM(TP) .此外 ,文中简要讨论了综合评价与其他统计方法如聚类分析的关系 .     

Novel estimation of lipophilic behaviour of polychlorinated biphenyls

A novel method has been developed for the estimation of lipophilic behaviour of polychlorinated biphenyls (PCBs) using the recently introduced Padmakar-Ivan (PI) index. The results obtained are compared with the earlier reported Abraham method. The statistical analyses showed that the proposed method based on the PI index is quite useful.     

桃园生草对桃树节肢动物群落多样性与稳定性的影响

对种植白三叶草的桃园(生草桃园)和非生草桃园的桃树节肢动物群落进行分析比较.结果表明:生草桃园桃树天敌、中性类群和植食类群数量分别是非生草桃园的1.48、1.84和0.64倍,而节肢动物群落个体总数无显著差异;与非生草桃园相比,生草桃园桃树节肢动物群落丰富度(83.733±4.932)、多样性(4.966±0.110)和均匀性指数(0.795±0.014)均显著升高,而优势度指数(0.135±0.012)显著降低.稳定性指数S/N、Sd/Sp与非生草桃园均无显著差异,但Nn/Np、Nd/Np及Sn/Sp均显著高于非生草桃园.生草桃园桃树节肢动物群落多样性与稳定性指数N/Np、Sd/Sp、S/N存在显著的负相关关系,而与Nn/Np、Sn/Sp无相关性;非生草桃园多样性与稳定性指数Nn／Np、Nd/Np存在显著的正相关关系,而与其他稳定性指数无显著相关性.     

Mutations of barley β-amylase that improve substrate-binding affinity and thermostability

Three allelic forms of barley beta-amylase (Sd1, Sd2H and Sd2L) exhibit different thermostability and kinetic properties. These differences critically influence the malting quality of barley varieties. To understand the molecular basis for the different properties of these three allelic forms, Sd1 and Sd2L beta-amylase cDNAs were cloned, and the effects of the amino acid substitutions between them were evaluated by site-directed mutagenesis. The results showed that an R115C mutation is responsible for the difference in kinetic properties. This substitution resulted in an additional hydrogen bond which may create a more favourable environment for substrate-binding. The different thermostabilities of the beta-amylase forms are due to two amino acid substitutions (V233A and L347S), which increased the enzyme's thermostability index T50 by 1.9 degrees C and 2.1 degrees C, respectively. The increased thermostability associated with these two mutations may be due to relief of steric strain and the interaction of the protein surface with solvent water. Although both V233A and L347S mutations increased thermostability, they affected the thermostability in different ways. The replacement of L347 by serine seems to increase the thermostability by slowing thermal unfolding of the protein during heating, while the replacement of V233 by alanine appears to cause an acceleration of the refolding after heating. Because the different beta-amylase properties determined by the three mutations (R115C, V233A and L347S) are associated with malting quality of barley variety, a mutant with high thermostability and substrate-binding affinity was generated by combining the three preferred amino acid residues C115, A233 and S347 together. A possible approach to producing barley varieties with better malting quality by genetic engineering is discussed.     

Donor specificity in the glycosylation of Tamm-Horsfall glycoprotein: conservation of the Sda determinant in pairs of twins

The content of the Sd(a) determinant in urinary human Tamm-Horsfall glycoprotein (THp) has been reported to be donor-specific. This feature was further addressed by investigating THp from genetically identical individuals. To this end, THp was isolated from the urine of two monozygotic pairs of twins (A and B). The four samples (THp A1, A2, B1, and B2) were subjected to endo-beta-galactosidase from Bacteroides fragilis leading to the liberation of the Neu5Ac(alpha2-3)Gal (beta1-4)GlcNAc(beta1-3)Gal and Neu5Ac(alpha2-3)[GalNAc(beta1-4)] Gal(beta1-4)GlcNAc(beta1-3)Gal (Sd(a) epitope) motifs, both located at the nonreducing termini of complex type N-glycans. The isolated mixtures of oligosaccharides were analyzed for the absolute and relative amounts of the two oligosaccharides. The obtained data clearly indicate that in THp A1 and A2, and in THp B1 and B2, the molar ratios of the tetra- and Sd(a) pentasaccharide are identical for a pair of twins. This conservation of molar ratios points to an identical relative expression of beta-1,4-N-acetylgalactosaminyltransferase activity involved in the biosynthesis of the Sd(a) determinant. Apparently, the degree of conversion of the tetrasaccharidic Sd(a) precursor into the final pentasaccharidic Sd(a) form can be considered to result from a very closely related pattern of glycosylation for genetically homogeneous individuals.     

Effects of photoperiod and temperature on the rate of larval development, food conversion efficiency, and imaginal diapause in Leptinotarsa decemlineata

Larvae of Leptinotarsa decemlineata developed faster and consumed less food under short-day (Sd, 12:12 h light:darkness) than under long-day (Ld, 18:6 h L:D) conditions. The average index of food conversion efficiency was 5.4 in the Ld (25 degrees C), and 7.2 and 11.9 (at 20 and 25 degrees C, respectively) in the Sd insects. Pupae were smaller under the Ld conditions due to a greater loss of biomass during the prepupal period that was nearly twice longer than in the Sd insects. Virgin Ld females laid eggs for 6 months and survived 13 months. The lack of oviposition, reduced food intake, and behavioural changes characterised diapause in the Sd adults. Application of 100 microg JH III to newly ecdysed adults was used to probe diapause intensity. At 25 degrees C, the treatment elicited oviposition most effectively in females that were just transferred from the Ld to the Sd conditions. A distinctly lower response occurred in insects that had been kept under Sd conditions since hatching; their transfer to Ld conditions at the time of treatment had little effect on JH sensitivity. JH application to Sd females reared at 20 degrees C caused enlargement of the germaria but no eggs were formed.     

Biometeorological and autoregressive indices for predicting olive pollen intensity

This paper reports on modelling to predict airborne olive pollen season severity, expressed as a pollen index (PI), in Córdoba province (southern Spain) several weeks prior to the pollen season start. Using a 29-year database (1982–2010), a multivariate regression model based on five indices—the index-based model—was built to enhance the efficacy of prediction models. Four of the indices used were biometeorological indices: thermal index, pre-flowering hydric index, dormancy hydric index and summer index; the fifth was an autoregressive cyclicity index based on pollen data from previous years. The extreme weather events characteristic of the Mediterranean climate were also taken into account by applying different adjustment criteria. The results obtained with this model were compared with those yielded by a traditional meteorological-based model built using multivariate regression analysis of simple meteorological-related variables. The performance of the models (confidence intervals, significance levels and standard errors) was compared, and they were also validated using the bootstrap method. The index-based model built on biometeorological and cyclicity indices was found to perform better for olive pollen forecasting purposes than the traditional meteorological-based model.     

QSAR prediction of toxicity of nitrobenzenes

A QSAR analysis has been carried out on the toxicities of 40 mono-substituted nitrobenzenes using recently introduced PI and Sz indices, as well as older molecular redundancy (MRI) and Balaban indices (J). The results have shown that no statistically significant mono-parametric QSAR models are possible. Also, that along with PI, Sz, MRI and J indices are the appropriate parameters to be used in developing multiparametric QSAR models. The toxicities of nitrobenzenes are well predicted by a penta-parametric model consisting of PI, Sz, J, MRI and Ip(1) (an indicator parameter taking care of the effect of substitution at 2-position) as the correlating parameters. The predictive ability of the model is determined by a cross-validation method.     

On the Models of Segregation Distortion in DROSOPHILA MELANOGASTER

The Segregation Distorter system of Drosophila melanogaster consists of two major elements, Sd and Rsp. There are two allelic alternatives of Rsp-sensitive (Rsp(s)) and insensitive (Rsp(i)); a chromosome carrying Rsp(i) is not distorted. According to the model proposed by Hartl (1973), these two elements interact to cause segregation distortion. For a sperm to complete the maturation process, it is assumed that the Rsp locus has to be complexed with the product of the Sd locus. This product is assumed to be a multimetric regulatory protein. Three kinds of regulatory multimers may be distinguished: Sd(+)/Sd(+), which is assumed to complex with both Rsp(s) and Rsp(i); Sd(+)/Sd heteromultimers, which complex preferentially with Rsp(i); and Sd/Sd homomultimers, which complex with neither Rsp(s) nor Rsp(i). Most of the regulatory protein in the Sd(+)/Sd heterozygous male is assumed to be the Sd(+)/Sd heteromultimer.--Some modifications of Hartl's model were made by Ganetzky (1977). Rather than the binding of a product of Sd at the Rsp locus being a necessary condition for normal spermigenesis, this binding causes sperm dysfunction. It is assumed that the product of Sd complexes more readily with Rsp(s) than with Rsp(i) and that the amount of Sd product is limited with respect to the number of binding sites available. No function is ascribed to the Sd(+) locus. In order to explain reduced male fertility of some genotypes, Ganetzky further assumes that the Sd product, when not competed for by an Rsp(s) locus, can bind to an Rsp(i) locus.--Two consequences of these models were critically examined: according to these models (1) an Sd Rsp(s)/Sd(+)Rsp(s) male should not show any segregation distortion, and (2) an Sd Rsp(s)/Sd Rsp(s) male should show much reduced fertility, if not complete sterility.--The results of the present study bear on these two points. (1) Rsp(s) locus seems to consist of multiple alleles, each having a different degree of ability to interact with the product of the Sd locus. An Sd Rsp(s)/Sd(+)Rsp(s) male shows a certain degree of segregation distortion when the two Rsp(s) alleles are different, but it shows a normal Mendelian segregation ratio when the Rsp(s) alleles are homozygous. The first prediction of the models is supported by actual observation when the two Rsp(s) alleles are the same. (2) There is a suggestion of slight reduction in fertility, but generally Sd Rsp(s)/Sd Rsp(s) males are quite fertile. Thus, the second prediction is not supported by actual observation. The mechanism of segregation distortion is still open for future studies.     

香溪河库湾春季水华期间水体光学特征及相关分析

研究了香溪河库湾春季水华期间(2006年3月3日—4月16日)透明度水层可见光衰减系数KSd的时空特征,分析其与表层水叶绿素a浓度、DOC浓度和透明度Sd的相关关系。结果表明:香溪河库湾春季水华可见光衰减系数KSd时空变异很大;除峡口河段(样点X7—X8)外,可见光衰减系数KSd的变化特征取决于叶绿素a浓度和DOC浓度的时空变化,类似于深水湖泊;除峡口河段(样点X7—X8)外,香溪河库湾可见光衰减系数KSd和透明度之间呈反比的关系具有显著的相关,但它们之间的反比关系因水体叶绿素a和无机悬浮颗粒的空间差异而有所不同。       

Properties and characterization of soluble forms of lymphocyte acetylcholinesterase from an ox

Two soluble forms of AChE from lymphocyte membrane have been obtained, the Triton solubilized Sd form and the high molar salt solubilized Ss form. They present similar Km (0.10 mM). Hydrodynamic properties of these forms have been studied on saccharose gradients with and without detergent or salt. A similar sedimentation coefficient has been found for these two forms (5.7 S). Lymphocyte plasma membrane AChE is a dimeric form (G2). Without detergent, the Sd form shows multiple secondary forms due to main form polymerization. Increase of NaCl concentration (2M) gives rise to a partial dissociation of these polymers. In the same conditions, the Ss form is not affected. The Ss form centrifugated on cesium chloride gradient has a higher density than the Sd form. These two forms have been treated by HPLC: the Stokes radii are respectively 7.1 nm for the Sd form and 4.5 nm for the Ss form. The molecular weights have been estimated at 175 000 for the Sd form and 105 000 for the Ss form. Pronase enzymatic digestion shows that the Ss form is more rapidly inactivated than the Sd form. Phospholipase C inhibits the Ss form and indicates that this form is a lipid-enzyme complex. The Sd form presents a different behaviour: this form is first activated, and afterwards inhibited by phospholipase C. This behaviour could be due to a more preponderant lipidic environment for the Sd form. The Sd form is probably a detergent-lipid-enzyme complex with an important hydrophobocity. These two forms can be explained by a different association between the enzyme and the phospholipids at the plasma membrane.     

QSAR study on (13)C NMR chemical shifts on carbinol carbon atoms

QSAR calculations of (13)C NMR chemical shifts (ppm, TMS=0) on carbinol carbon atoms have been attempted using a large set of distance based topological indices: Wiener (W)-, Szeged (Sz)-, PI (Padmakar-Ivan) and Connectivity ((m)chi, (m)chi(v)) indices. The regression analysis has shown that excellent results are obtained in multiparametric regression. The predictive power of the proposed models are discussed using cross-validated parameters.     

Elevated plasma proinsulin/insulin ratio is a marker of reduced insulin secretory capacity in healthy young men.

AIM: To examine whether reduced insulin secretory capacity or increased insulin secretory demand is associated with elevated ratio of plasma proinsulin to immunoreactive insulin (PI/IRI ratio) in non-diabetic subjects. SUBJECTS AND METHODS: We measured various indices of insulin secretory function and insulin sensitivity by frequently sampled intravenous glucose tolerance test (FSIGT) and hyerglycemic glucose clamp in 21 healthy young men. We then examined the relationships between these indices and PI, IRI, or PI/IRI ratio in the fasting state. RESULTS: Insulin sensitivity index (SI) measured by FSIGT correlated inversely with basal IRI (r=-0.53, P < 0.01) and PI levels (r=-0.57, P < 0.01), but there was no significant correlation between SI and PI/IRI ratio (r=0.26, NS). On the other hand, PI/IRI ratio correlated inversely with insulin secretory indices, such as acute insulin responses during FSIGT (r =-0.46, P < 0.01) and hyperglycemic glucose clamp (r=-0.54, P < 0.01) and submaximum insulin response during hyperglycemic glucose clamp (r=-0.59, P < 0.01). CONCLUSIONS: These results indicate that elevated PI/IRI ratio may serve as a marker of reduced insulin secretory function in non-diabetic subjects.