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81.
Merja R. Häkkinen Tuomo A. Keinänen Seppo Auriola Leena Alhonen Jouko Vepsäläinen 《Tetrahedron》2009,65(2):547-5748
Novel di-, tetra- and octadeuterated derivatives of mono-N-alkylated diaminopropanes, spermidines, spermines, symmetrically bis-N-alkylated spermines and unsymmetrically bis-N-alkylated spermines were synthesized. Deuterium labels were introduced into the RHNCH2CH2CN intermediate either by exchanging the protons next to the nitrile group under basic conditions with D2O-EtOD mixture or/and by reducing the nitrile group to a CD2-NH2 fragment with LiAlD4. 相似文献
82.
During SDS‐PAGE experiments, proteins generally display electrophoretic mobility in keeping with their molecular weights; however, some proteins display anomalies in mobility. Here, we focus attention on the anomalies displayed by the highly acidic ~110 residues‐long, sequence‐homologous, structurally‐analogous, extracellular domains of human E‐ and N‐cadherin. We report that there is a strong correlation between the acidity of each domain and the degree of the anomaly that it displays. The anomaly is only seen if the ratio of the numbers of negatively‐charged and positively‐charged residues is equal to or greater than the value of 1.50. The degree of the anomaly rises in proportion with this NC:PC ratio. Greater‐than‐expected anomalies are observed for domains containing dense clusters of negatively charged residues. A simple explanation for these observations is that highly acidic domains electrostatically repel SDS. This results in insufficient SDS binding, insufficient electromotive incentive and (consequently) lowered electrophoretic mobility. This explanation is in consonance with the current view that initial stages of SDS‐protein engagement tend to be dominated by electrostatics. We discuss the current anomalies within the broader context of all conceivable explanations for such anomalies. 相似文献
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Dr. Pravin Kumar Ankush Jagtap Dr. Sam Asami Claudia Sippel Prof. Dr. Ville R. I. Kaila Prof. Dr. Felix Hausch Prof. Dr. Michael Sattler 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2019,131(28):9529-9533
The recently discovered SAFit class of inhibitors against the Hsp90 co‐chaperone FKBP51 show greater than 10 000‐fold selectivity over its closely related paralogue FKBP52. However, the mechanism underlying this selectivity remained unknown. By combining NMR spectroscopy, biophysical and computational methods with mutational analysis, we show that the SAFit molecules bind to a transient pocket in FKBP51. This represents a weakly populated conformation resembling the inhibitor‐bound state of FKBP51, suggesting conformational selection rather than induced fit as the major binding mechanism. The inhibitor‐bound conformation of FKBP51 is stabilized by an allosteric network of residues located away from the inhibitor‐binding site. These residues stabilize the Phe67 side chain in a dynamic outward conformation and are distinct in FKBP52, thus rationalizing the basis for the selectivity of SAFit inhibitors. Our results represent a paradigm for the selective inhibition of transient binding pockets. 相似文献
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Karthikeyan Leena Desakumaran Drisya Mol Panthaplackal Bhaskaran Soumya Mathew Dona 《Journal of Thermal Analysis and Calorimetry》2022,147(12):6793-6805
Journal of Thermal Analysis and Calorimetry - This paper presents the cure behavior and decomposition kinetics of epoxy resins incorporated with hydroxyl functionalized poly (ether ether ketone)s... 相似文献
89.
The crew rostering problem in public bus transit aims at constructing personalized monthly schedules for all drivers. This problem is often formulated as a multi-objective optimization problem, since it considers the interests of both the management of bus companies and the drivers. Therefore, this paper attempts to solve the multi-objective crew rostering problem with the weighted sum of all objectives using ant colony optimization, simulated annealing, and tabu search methods. To the best of our knowledge, this is the first paper that attempts to solve the personalized crew rostering problem in public transit using different metaheuristics, especially the ant colony optimization. The developed algorithms are tested on numerical real-world instances, and the results are compared with ones solved by commercial solvers. 相似文献
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Aathira Sujathan Nair Jong-Min Oh Vishal Payyalot Koyiparambath Sunil Kumar Sachithra Thazhathuveedu Sudevan Opeyemi Soremekun Mahmoud E. Soliman Ahmed Khames Mohamed A. Abdelgawad Leena K. Pappachen Bijo Mathew Hoon Kim 《Molecules (Basel, Switzerland)》2021,26(11)
Halogens have been reported to play a major role in the inhibition of monoamine oxidase (MAO), relating to diverse cognitive functions of the central nervous system. Pyrazoline/halogenated pyrazolines were investigated for their inhibitory activities against human monoamine oxidase-A and -B. Halogen substitutions on the phenyl ring located at the fifth position of pyrazoline showed potent MAO-B inhibition. Compound 3-(4-ethoxyphenyl)-5-(4-fluorophenyl)-4,5-dihydro-1H-pyrazole (EH7) showed the highest potency against MAO-B with an IC50 value of 0.063 µM. The potencies against MAO-B were increased in the order of –F (in EH7) > –Cl (EH6) > –Br (EH8) > –H (EH1). The residual activities of most compounds for MAO-A were > 50% at 10 µM, except for EH7 and EH8 (IC50 = 8.38 and 4.31 µM, respectively). EH7 showed the highest selectivity index (SI) value of 133.0 for MAO-B, followed by EH6 at > 55.8. EH7 was a reversible and competitive inhibitor of MAO-B in kinetic and reversibility experiments with a Ki value of 0.034 ± 0.0067 µM. The molecular dynamics study documented that EH7 had a good binding affinity and motional movement within the active site with high stability. It was observed by MM-PBSA that the chirality had little effect on the overall binding of EH7 to MAO-B. Thus, EH7 can be employed for the development of lead molecules for the treatment of various neurodegenerative disorders. 相似文献