Author Keywords: Chemometrics; Modelling; Fitting; Polynomial analytical function; Linear regression; Experimental design 相似文献
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1.
An algorithm for searching the best polynomial analytical function for describing different experimental systems is presented. It is based
1. (1)on the generation of all possible analytical functions of a given order, with a given number of terms and with a given number of independent variables, and
2. (2)on the calculation of the parameters of all selected functions using the linear regression method.
To show the ability of the program two different examples are given:
1. (1) searching the best univariate polynomial model, and
2. (2) modelling of the stability of a two-component mixture as a function of three factors.
2.
Stepan Geri Tereza Krunclova Dr. Olga Janouskova Dr. Jiri Panek Dr. Martin Hruby Daniel Hernández-Valdés Dr. Benjamin Probst Prof. Roger A. Alberto Dr. Constantin Mamat Dr. Manja Kubeil Dr. Holger Stephan 《Chemistry (Weinheim an der Bergstrasse, Germany)》2020,26(48):10992-11006
Two photoactivatable dicarbonyl ruthenium(II) complexes based on an amide-functionalised bipyridine scaffold (4-position) equipped with an alkyne functionality or a green-fluorescent BODIPY (boron-dipyrromethene) dye have been prepared and used to investigate their light-induced decarbonylation. UV/Vis, FTIR and 13C NMR spectroscopies as well as gas chromatography and multivariate curve resolution alternating least-squares analysis (MCR-ALS) were used to elucidate the mechanism of the decarbonylation process. Release of the first CO molecule occurs very quickly, while release of the second CO molecule proceeds more slowly. In vitro studies using two cell lines A431 (human squamous carcinoma) and HEK293 (human embryonic kidney cells) have been carried out in order to characterise the anti-proliferative and anti-apoptotic activities. The BODIPY-labelled compound allows for monitoring the cellular uptake, showing fast internalisation kinetics and accumulation at the endoplasmic reticulum and mitochondria. 相似文献
3.
Fragment‐Based De Novo Design Reveals a Small‐Molecule Inhibitor of Helicobacter Pylori HtrA 下载免费PDF全文
Thomas P. Schmidt Dr. Manja Böhm Katharina Stutz Daniel Reker Dr. Bernhard Pfeiffer Prof. Dr. Karl‐Heinz Altmann Prof. Dr. Steffen Backert Prof. Dr. Silja Wessler Prof. Dr. Gisbert Schneider 《Angewandte Chemie (International ed. in English)》2015,54(35):10244-10248
Sustained identification of innovative chemical entities is key for the success of chemical biology and drug discovery. We report the fragment‐based, computer‐assisted de novo design of a small molecule inhibiting Helicobacter pylori HtrA protease. Molecular binding of the designed compound to HtrA was confirmed through biophysical methods, supporting its functional activity in vitro. Hit expansion led to the identification of the currently best‐in‐class HtrA inhibitor. The results obtained reinforce the validity of ligand‐based de novo design and binding‐kinetics‐guided optimization for the efficient discovery of pioneering lead structures and prototyping drug‐like chemical probes with tailored bioactivity. 相似文献
4.
Robert Kingsford‐Adaboh Manja Grosche Birger Dittrich Peter Luger 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(10):1274-1276
In the title compound, C6H14N4O2·H2O, the α‐amino group is neutral. The molecular side chain including the guanidinium group is not fully extended, having a near gauche–gauche conformation [χ3 = 59.0 (1)°; χ4 = 72.8 (1)°]. The network of hydrogen bonds stabilizing the crystal lattice includes those formed between the deprotonated and negatively charged α‐carboxylate groups and the positively charged amino groups of the guanidinium group of neighbouring molecules. N—H?O=C and water‐mediated N—H?O hydrogen bonds link individual molecules to produce pairs of spiral motifs laterally connected by N—H?O and C—H?O hydrogen bonds. 相似文献
5.
The exchange of information between cells represents an important regulatory mechanism for cellular activities. Such regulation processes mainly occur by hydrophilic compounds, unable to penetrate the cell membrane. Accordingly such signals have to be transmitted into the cell that is performed by transmembrane receptors. The widespread group of G-protein coupled receptors plays a decisive role in extracellular signal recognition and transition into cellular response. The importance of this interaction is evidently shown by the severe diseases that correlate with dysfunction of the interaction between ligand and G-protein coupled receptor. The development of drugs against these diseases needs the comprehension of signal recognition and transition as well as the understanding of intracellular signal pathways. In this review, we describe concepts and methods to identify the structure-activity relationships of G-protein coupled peptide receptors and their successful application. Furthermore we provide an insight into peptide based drug design. Examples are taken from the field of CGRP, orexin and growth hormone secretagogue receptor ligands. 相似文献
6.
Susann Hau Doreen M Reich Markus Scholz Wilfried Naumann Frank Emmrich Manja Kamprad Johannes Boltze 《BMC neuroscience》2008,9(1):30
Background
One of the most promising options for treatment of stroke using adult stem cells are human umbilical cord blood (HUCB) cells that were already approved for therapeutic efficacy in vivo. However, complexity of animal models has thus far limited the understanding of beneficial cellular mechanisms. To address the influence of HUCB cells on neuronal tissue after stroke we established and employed a human in vitro model of neuronal hypoxia using fully differentiated vulnerable SH-SY5Y cells. These cells were incubated under an oxygen-reduced atmosphere (O2< 1%) for 48 hours. Subsequently, HUCB mononuclear cells (MNC) were added to post-hypoxic neuronal cultures. These cultures were characterized regarding to the development of apoptosis and necrosis over three days. Based on this we investigated the therapeutic influence of HUCB MNC on the progression of apoptotic cell death. The impact of HUCB cells and hypoxia on secretion of neuroprotective and inflammatory cytokines, chemokines and expression of adhesion molecules was proved. 相似文献7.
Prof. Zeena S. Pillai Prof. Paola Ceroni Manja Kubeil Dr. Jan‐Martin Heldt Dr. Holger Stephan Dr. Giacomo Bergamini 《化学:亚洲杂志》2013,8(4):771-777
We have designed two novel dendrimers with cyclam cores with appended poly(amido amine) (PAMAM) dendrons, decorated at the periphery with four and eight dansyl chromophores, respectively. The photophysical properties of the dendrimers and their Nd3+ complexes have been investigated. The energy‐transfer efficiency to the lanthanide ions from these dendrimers has been studied as a function of the generation. It has been observed that an increase in the dendrimer generation as well as the number of amide units enhances the energy transfer to the lanthanide ion. 相似文献
8.
S. Mahalakshmi K. Srinivasa Manja S. Nithiyanantham Mohan Rajah 《Russian Journal of Physical Chemistry A, Focus on Chemistry》2013,87(11):1938-1939
The magnetic properties nickel ferrites having general chemical formula Ni x Fe(3 ? x)O4 have been studied. The X-ray diffraction measurements confirmed the formation of a cubic spinel structure. The magnetic properties were studied by vibrating sample magnetometer (VSM). It exhibited lower coercivity and higher saturation magnetization due to high crystallinity. The saturation magnetization (M s) and coercivity (H c) for Nd and Gd are different ions since the magnetic moment of Gd3+ is greater than Nd3+. 相似文献
9.
Joel Hagman Luigi Gentile Christian Moestrup Jessen Manja Behrens Karl-Erik Bergqvist Ulf Olsson 《Cellulose (London, England)》2017,24(5):2003-2015
We have characterized the dissolved state of microcrystalline cellulose (MCC) in cold alkali [2.0 M NaOH(aq)] solutions using a combination of small angle X-ray (SAXS) and static light scattering (SLS), \(^1\)H NMR, NMR self-diffusion, and rheology experiments. NMR and SAXS data demonstrate that the cellulose is fully molecularly dissolved. SLS, however, shows the presence of large concentration fluctuations in the solution, consistent with significant attractive cellulose-cellulose interactions. The scattering data are consistent with fractal cellulose aggregates of micrometre size having a mass fractal dimension \(D\sim 1.5\). At 25\(\,^{\circ }\mathrm {C}\) the solution structure remains unchanged on the time scale of weeks. However, upon heating the solutions above 35\(\,^{\circ }\mathrm {C}\) additional aggregation occurs on the time scale of minutes. Decreasing or increasing the NaOH concentration away from the “optimum” 2 M also leads to additional aggregation. This is seen as an increase of the SAXS intensity at lower q values. Addition of urea (1.8 and 3.6 M, respectively) does not significantly influence the solution structure. With these examples, we will discuss how scattering methods can be used to assess the quality of solvents for cellulose. 相似文献