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排序方式: 共有3685条查询结果,搜索用时 31 毫秒
1.
Dr. Laurent David Dr. Mark Wenlock Dr. Patrick Barton Dr. Andreas Ritzén 《ChemMedChem》2021,16(17):2669-2685
Chameleonic properties, i. e., the capacity of a molecule to hide polarity in non-polar environments and expose it in water, help achieving sufficient permeability and solubility for drug molecules with high MW. We present models of experimental measures of polarity for a set of 24 FDA approved drugs (MW 405-1113) and one PROTAC (MW 1034). Conformational ensembles in aqueous and non-polar environments were generated using molecular dynamics. A linear regression model that predicts chromatographic apparent polarity (EPSA) with a mean unsigned error of 10 Å2 was derived based on separate terms for donor, acceptor, and total molecular SASA. A good correlation (R2=0.92) with an experimental measure of hydrogen bond donor potential, Δlog Poct-tol, was found for the mean hydrogen bond donor SASA of the conformational ensemble scaled with Abraham's A hydrogen bond acidity. Two quantitative measures of chameleonic behaviour, the chameleonic efficiency indices, are introduced. We envision that the methods presented herein will be useful to triage designed molecules and prioritize those with the best chance of achieving acceptable permeability and solubility. 相似文献
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Felipe A. Perdomo Siti H. Khalit Claire S. Adjiman Amparo Galindo George Jackson 《American Institute of Chemical Engineers》2021,67(3):e17194
The SAFT-γ Mie group-contribution equation of state is used to represent the fluid-phase behavior of aqueous solutions of a variety of linear, branched, and cyclic amines. New group interactions are developed in order to model the mixtures of interest, including the like and unlike interactions between alkyl primary, secondary, and tertiary amine groups (NH2, NH, N), cyclic secondary and tertiary amine groups (cNH, cN), and cyclic methine-amine groups (cCHNH, cCHN) with water (H2O). The group-interaction parameters are estimated from appropriate experimental thermodynamic data for pure amines and selected mixtures. By taking advantage of the group-contribution nature of the method, one can describe the fluid-phase behavior of mixtures of molecules comprising those groups over broad ranges of temperature, pressure, and composition. A number of aqueous solutions of amines are studied including linear, branched aliphatic, and cyclic amines. Liquid–liquid equilibria (LLE) bounded by lower critical solution temperatures (LCSTs) have been reported experimentally and are reproduced here with the SAFT-γ Mie approach. The main feature of the approach is the ability not only to represent accurately the experimental data employed in the parameter estimation, but also to predict the vapor–liquid, liquid–liquid, and vapor–liquid–liquid equilibria, and LCSTs with the same set of parameters. Pure compound and binary phase diagrams of diverse types of amines and their aqueous solutions are assessed in order to demonstrate the main features of the thermodynamic and fluid-phase behavior. 相似文献
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A first‐principles‐based effective Hamiltonian is developed and employed to investigate finite‐temperature structural properties of a prototype of perovskite halides, that is CsPbI3. Such simulations, when using first‐principles‐extracted coefficients, successfully reproduce the existence of an orthorhombic Pnma state and its iodine octahedral tilting angles around room temperature. However, they also yield a direct transformation from Pnma to cubic upon heating, unlike measurements that reported the occurrence of an intermediate long‐range‐tilted tetragonal P4/mbm phase in‐between the orthorhombic and cubic phases. Such disagreement, which may cast some doubts about the extent to which first‐principle methods can be trusted to mimic hybrid perovskites, can be resolved by “only” changing one short‐range tilting parameter in the whole set of effective Hamiltonian coefficients. In such a case, some reasonable values of this specific parameter result in the predictions that i) the intermediate P4/mbm state originates from fluctuations over many different tilted states; and ii) the cubic phase is highly locally distorted and develops strong transverse antiphase correlation between first‐nearest neighbor iodine octahedral tiltings, before undergoing a phase transition to P4/mbm under cooling. 相似文献
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Purification,structural data and biological properties of polysaccharide from Prunus amygdalus gum 下载免费PDF全文
Fatma Bouaziz Mohamed Koubaa Claire Boisset Helbert Fatma Kallel Dorra Driss Imen Kacem Raoudha Ghorbel Semia Ellouz Chaabouni 《International Journal of Food Science & Technology》2015,50(3):578-584
This work demonstrates the efficiency of almond gum polysaccharides (AGPs) as bioactive compounds. AGPs were first extracted using H2O2, in the presence of NaOH, at different times and temperatures. The optimal extraction conditions were 4% H2O2 and 2 N NaOH, for 7 h at 50 °C, leading to an extraction yield of 58.2% (w/w). After a purification step, the retained AGPs were characterised using high‐performance liquid chromatography showing a molecular weight of 99.3 kDa. The monosaccharide composition of AGPs were assessed using gas chromatography–mass spectrometry. AGPs were found to be a complex heteropolysaccharide with a repeating unit mainly composed of galactose, arabinose, xylose, mannose, rhamnose, and glucuronic acid with the respective ratios: 45:26:7:10:1:11. The acidic nature of the polysaccharide is due to the presence of glucuronic acid. Total antioxidant activity, free radical‐scavenging activity and reducing power assay of AGPs were investigated. The obtained results showed high antioxidant activities of AGPs. Furthermore, beyond 60 mg mL?1, AGPs exhibited bacterial growth inhibition for five pathogenic strains: Escherichia coli, Staphylococcus aureus, Enterococcus feacalis, Pseudomonas aeruginosa and Salmonella typhimurium. 相似文献
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Ricardo Beristain‐Cardoso Anne‐Claire Texier Reyes Sierra‐Álvarez Jim A Field Elías Razo‐Flores Jorge Gómez 《Journal of chemical technology and biotechnology (Oxford, Oxfordshire : 1986)》2008,83(9):1197-1203
BACKGROUND: Simultaneous removal of sulfur, nitrogen and carbon compounds from wastewaters is a commercially important biological process. The objective was to evaluate the influence of the CH3COO?/NO3? molar ratio on the sulfide oxidation process using an inverse fluidized bed reactor (IFBR). RESULTS: Three molar ratios of CH3COO?/NO3? (0.85, 0.72 and 0.62) with a constant S2?/NO3? molar ratio of 0.13 were evaluated. At a CH3COO?/NO3? molar ratio of 0.85, the nitrate, acetate and sulfide removal efficiencies were approximately 100%. The N2 yield (g N2 g?1 NO3?‐N consumed) was 0.81. Acetate was mineralized, resulting in a yield of 0.65 g inorganic‐C g?1 CH3COO?‐C consumed. Sulfide was partially oxidized to S0, and 71% of the S2? consumed was recovered as elemental sulfur by a settler installed in the IFBR. At a CH3COO?/NO3? molar ratio of 0.72, the efficiencies of nitrate, acetate and sulfide consumption were of 100%, with N2 and inorganic‐C yields of 0.84 and 0.69, respectively. The sulfide was recovered as sulfate instead of S0, with a yield of 0.92 g SO42?‐S g?1 S2? consumed. CONCLUSIONS: The CH3COO?/NO3? molar ratio was shown to be an important parameter that can be used to control the fate of sulfide oxidation to either S0 or sulfate. In this study, the potential of denitrification for the simultaneous removal of organic matter, sulfide and nitrate from wastewaters was demonstrated, obtaining CO2, S0 and N2 as the major end products. Copyright © 2008 Society of Chemical Industry 相似文献
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Two proprietary biocides were compounded and extruded at three concentrations, respectively, into high density polyethylene-maple wood flour lumber (HDPE-MWL) and evaluated for their efficacy to control fungal colonization and discoloration using the ASTM Standard G 21-96. Although the silver biocide used in this study did not control fungal colonization and discoloration of HDPE-MWL, statistically significant difference was observed between the highest silver biocide concentration and those of the two lower silver biocide concentrations. The latter exhibited no significant difference with the controls. In contrast, the three levels of zinc biocides showed significant difference from each other with respect to their efficacy against fungal colonization and discoloration of HDPE-MWL. Overall, only the zinc biocide was efficacious against fungal colonization and discoloration. The biocide containing zinc as an active biocidal agent was most efficacious at 1% (by weight) concentration. 相似文献