Contributions of water transfer energy to protein‐ligand association and dissociation barriers: Watermap analysis of a series of p38α MAP kinase inhibitors

In our previous work, we proposed that desolvation and resolvation of the binding sites of proteins can serve as the slowest steps during ligand association and dissociation, respectively, and tested this hypothesis on two protein‐ligand systems with known binding kinetics behavior. In the present work, we test this hypothesis on another kinetically‐determined protein‐ligand system—that of p38α and eight Type II BIRB 796 inhibitor analogs. The k_on values among the inhibitor analogs are narrowly distributed (10⁴ ≤ k_on ≤ 10⁵ M^?1 s^?1), suggesting a common rate‐determining step, whereas the k_off values are widely distributed (10^?1 ≤ k_off ≤ 10^?6 s^?1), suggesting a spectrum of rate‐determining steps. We calculated the solvation properties of the DFG‐out protein conformation using an explicit solvent molecular dynamics simulation and thermodynamic analysis method implemented in WaterMap to predict the enthalpic and entropic costs of water transfer to and from bulk solvent incurred upon association and dissociation of each inhibitor. The results suggest that the rate‐determining step for association consists of the transfer of a common set of enthalpically favorable solvating water molecules from the binding site to bulk solvent. The rate‐determining step for inhibitor dissociation consists of the transfer of water from bulk solvent to specific binding site positions that are unfavorably solvated in the apo protein, and evacuated during ligand association. Different sets of unfavorable solvation are evacuated by each ligand, and the observed dissociation barriers are qualitatively consistent with the calculated solvation free energies of those sets.     

周期性土壤干旱和叶片水势对气孔响应木质部ABA灵敏度的影响

研究了周期性土壤干旱期间气孔对木质部ＡＢＡ响应的灵敏度的变化以及叶片水势对灵敏度的影响。实验结果证明了木质部ＡＢＡ浓度是反映根系周围土壤水分状况的一个指标的结论。土壤周期性干旱不影响木质部ＡＢＡ浓度对土壤水分状况的依赖关系,但显著地提高了气孔对木质部ＡＢＡ 响应的灵敏度。根据对实测数据的数学模拟结果显示,引起气孔导度下降５０％ 所需的木质部ＡＢＡ浓度从第一轮土壤干旱的７５０ ｎｍｏｌ／Ｌ降至第二轮土壤干旱的５５０ ｎｍｏｌ／Ｌ。分根实验的结果表明,叶片水分亏缺显著提高了气孔对木质部ＡＢＡ 的响应的灵敏程度,全根干旱中引起气孔导度下降５０ ％ 所需的木质部ＡＢＡ 浓度比半根干旱的小２ ～４ 倍。这表明,气孔对木质部ＡＢＡ响应的灵敏度不是一个固定的特性,可随植物生长环境及许多其他因素的变化而表现出很大的差异     

Ecological determinants of extrapair fertilizations and egg dumping in Alpine water pipits (Anthus spinoletta)

Behavioral ecology has successfully explained the diversityin social mating systems through differences in environmentalconditions, but diversity in genetic mating systems is poorlyunderstood. The difference is important in situations whereparents care for extrapair young (EPY) originating from extrapairpaternity (EPP), extrapair maternity (EPM), and intraspecificbrood parasitism (IBP). In birds, IBP and EPM are rare, butEPP is widespread and highly variable among species and populations.Explanations for this variability are controversial, mainlybecause detailed ecological information is usually lacking inpaternity studies. Here we present results of the first studyto identify the ecological determinants of extrapair activitiesfor both sexes of the same species, the water pipit (Anthusspinoletta). DNA fingerprints of 1052 young from 258 nests revealedEPP in 5.2% of the young from 12.4% of the nests. EPM and IBP,both involving egg dumping (EDP), each occurred in 0.5% of theyoung from 1.9% of the nests. Nests with and without EPY couldnot be distinguished by traits of the breeders and by reproductivesucccess, but they differed with respect to ecology: nests withEPP young were characterized by asynchronous clutch initiation,nests with EPM and IBP young were characterized by higher overlapwith neighboring territories and closer proximity to communalfeeding sites. We suggest that chance events, resulting fromthe temporal and spatial distribution of broods, offer a betterexplanation for the occurence of extrapair activities than femalesearch for genetic or phenotypic benefits. This possibilityof "accidental" extrapair reproduction as an "ecological epiphenomenon"with low potential for selection should also be considered forspecies other than the water pipit.     

The impact of the River Ntahangwa, the most polluted Burundian affluent of Lake Tanganyika, on the water quality of the lake

Sources of pollution at the north end of Lake Tanganyika are concentrated around Bujumbura, Burundi. The impact of River Ntahangwa on the water quality of this part of Lake Tanganyika was compared with that of an unpolluted river, the Mugere. A shallow bay, not influenced by a river, was used as a reference station. Chemical analyses were carried out at four week intervals during nearly a year. Samples were taken at different distances from the shore and at different depths. River impact was detected up to 100 m from both river mouths. Even at 50 m from the mouth of the polluted River Ntahangwa, no important decrease of dissolved oxygen was detected. Chlorophyll-a maxima were found 100 m from the Ntahangwa mouth, but this was also the case 100 m from shore in the unpolluted bay. Lake water at 60 m depth was saturated with oxygen during the dry season, as it used to be in 1956. The rivers studied descent initially within the lake due to greater sediment load and lower water temperature. Nevertheless, it appears that these rivers mix completely in the lake within 100–300 m from the river mouths. The direct effects from organic pollution of the Ntahangwa on the lake seem to be rather negligible. Appropriate anti-erosion measures should reduce massive sediment discharge into the lake.     

干旱对小麦幼苗诱导蛋白表达与某些生理特性的初步探讨

试验以－１．２ＭＰａＰＥＧ６０００处理动小麦种子（ＴｒｉｔｉｃｕｍａｅｓｔｌｉｖｕｍＬ．）．ＳＤＳ－ＰＡＧＥ图谱分析表明,水分胁迫诱导幼芽及整株均产生４８．４ｋＤ、４１．５ｋＤ二个蛋白质亚基。在幼根中未出现以上二个蛋白亚基。胁迫４８ｈ后,根干重／芽干重比呈上升趋势,幼芽细胞膜楔对透性增大和相对含水量降幅度均大于幼根。     

Lipase-catalyzed alcoholysis of triglycerides for the preparation of 2-monoglycerides

Rhizopus arrhizus lipase immobilized on celite was used to prepare isomerically pure 2-monoglycerides by alcoholysis of triglycerides in organic media. Reaction parameters such as choice of solvent, choice of alcohol, and alcohol concentration were studied. When 12.5 mM tripalmitin was used as substrate, methyl-tert-butyl ether was the best solvent for alcoholysis at water activity 0.11. Ethanol gave the highest yield (97%) at an optimal ethanol concentration of 200–300 mM. At higher alcohol concentrations, the enzyme activity was substantially lowered. The enzyme preparation showed high stability in repeated-batch reactions.     

Hydraulic architecture and water relations of Spartium junceum branches affected by a mycoplasm disease

Plant water relations, xylem anatomy and the hydraulic architecture of 1‐year‐old twigs of Spartium junceum, both healthy and affected by a phytoplasm disease, were studied. The disease causes twigs to be either shortened (witches broom disease, WBD) or flat (fasciate disease, FD). WBD twigs show a sevenfold increase in total leaf area, smaller and shorter xylem conduits, a higher stomatal conductance (g_l) and a decline of minimum leaf water potentials ( Ψ _l) below the turgor loss point. FD twigs had nearly twice the leaf area of the healthy controls as well as high g_l values and Ψ _l values below the turgor loss point. Moreover, significant differences between healthy and affected twigs in stem stomatal conductance (g_s) and in the total stem area were recorded. Affected twigs die back under drought stress, which is explained by a pronounced loss of hydraulic conductivity of the infected stems (40 and 60%) in FD and WBD as well as by the unfavourable ratio of weighted conduit radius ( Σ r⁴) to total surface area (A_t), so that the efficiency of the stem in supplying the whole transpiring area with water is strongly reduced.     

Impact of microorganisms,humidity, and temperature on the enantioselective degradation of imazethapyr in two soils

Imazethapyr (IM) is a chiral herbicide composed of an (−)‐R‐enantiomer and an (+)‐S‐enantiomer with differential herbicidal activity. In this study, the effects of microbial organisms, humidity, and temperature on the selective degradation of the (−)‐R‐ and (+)‐S‐enantiomers of IM were determined in silty loam (SL) and clay loam (CL) soil with different pH values. The (−)‐R‐enantiomer of IM was preferentially degraded in two soils under different microorganism, humidity, and temperature conditions. The average half‐lives of R‐IM ranged from 43 to 66.1 days and were significantly shorter (P <  0.05) than those of S‐IM, which ranged from 51.4 to 79.8 days. The enantiomer fraction (EF = (+)‐S‐enantiomer/((−)‐R‐enantiomer + (+)‐S‐enantiomer)) values were used to describe the enantioselectivity of degradation of IM were >0.5 (P <  0.05) in two unsterilized soils under different humidity and temperature conditions. The highest EF values were observed at unsterilized CL soil samples under 50% maximum water‐holding capacity (MWHC) and 25 °C environmental conditions. The EF values of the IM enantiomers were significantly higher (P <  0.05) in CL soils (higher pH = 5.81) and were 0.581 (unsterilized) and 0.575 (50% MWHC; 25 °C) compared with those recorded in SL soil (lower pH = 4.85). In addition, this study revealed that microbial organisms preferentially utilized the more herbicidal active IM enantiomer.