Approximation algorithms for dynamic resource allocation

We consider a problem of allocating limited quantities of M types of resources among N independent activities that evolve over T epochs. In each epoch, we assign to each activity a task which consumes resources, generates utility, and determines the subsequent state of the activity. We study the complexity of, and approximation algorithms for, maximizing average utility.     

Dislocation unpinning model of acoustic emission from alkali halide crystals

The present paper reports the dislocation unpinning model of acoustic emission (AE) from alkali halide crystals. Equations are derived for the strain dependence of the transient AE pulse rate, peak value of the AE pulse rate and the total number of AE pulse emitted. It is found that the AE pulse rate should be maximum for a particular strain of the crystals. The peak value of the AE pulse rate should depend on the volume and strain rate of the crystals, and also on the pinning time of dislocations. Since the pinning time of dislocations decreases with increasing strain rate, the AE pulse rate should be weakly dependent on the strain rate of the crystals. The total number of AE should increase linearly with deformation and then it should attain a saturation value for the large deformation. By measuring the strain dependence of the AE pulse rate at a fixed strain rate, the time constantτ _s for surface annihilation of dislocations and the pinning timeτ _p of the dislocations can be determined. A good agreement is found between the theoretical and experimental results related to the AE from alkali halide crystals.     

Asymmetric synthesis of 6-(2′,3′,4′,5′,6′-pentafluorophenyl)-δ-lactones via “allyl”boranes: application for the synthesis of fluorinated analog of key pharmacophore of statin drugs

Asymmetric “allyl”boration of pentafluorobenzaldehyde with various α-pinene based “allyl”boranes provides homoallylic alcohols in high de and ee; the alcohols have been converted into δ-lactones via acryloylation, ring-closing metathesis and hydrogenation. Pentafluorophenyl analog of key pharmacophore of statin drugs has been synthesized using diastereoselective epoxidation and regioselective reduction as key steps.     

NMR spectroscopic study of the inclusion complex of desloratadine with β-cyclodextrin in solution

Desloratadine (DES) is an antihistamine used in the treatment of allergies and chronic urticaria. ¹H NMR spectroscopic study of varying ratios of DES and β-Cyclodextrin (β-CD) in D₂O suggests the formation of a 1:1 inclusion complex formed by the penetration of Cl-substituted aromatic ring into the β-CD cavity. The stoichiometry and binding constant of the complex were determined by Scott’s method.     

Polarographische Untersuchungen von aus Cadmium(II) und Propylendiamin in wäßrigem Dimethylformamid entstandenen Komplexen

The reduction of Cd(II) in propylenediamine was found to be reversible and diffusion controlled. The complexes of Cd(II) with propylenediamine in 25%, 50%, and 75% dimethylformamide have been studied polarographically using theDeFord andHume's treatment as extended byIrving. Increase in the stability constants was observed with increase in dimethylformamide percentage. The percentage composition of the various complexed and uncomplexed species in 25% and 50% dimethylformamide are presented.     

Complexation of Fluvastatin Sodium with β-Cyclodextrin: NMR Spectroscopic Study in Solution

¹H NMR spectroscopic study of fluvastatin sodium (FLU), β-Cyclodextrin (β-CD) and their mixtures confirmed the formation of FLU/β-CD inclusion complex in solution. The stoichiometry of the complex was determined to be 1:1 and the overall binding constant (K _s) was calculated to be 340 M⁻¹. Two dimensional COSY, ROESY and DEPTO experiments were performed for the unambiguous assignment of aromatic proton resonances and it was found that two isomeric forms of FLU are present in solution. It was confirmed with the help of ROESY spectral data that only F-substituted aromatic ring penetrates the β-CD cavity and there is chiral differentiation by the β-CD as one of the isomer binds more strongly, which is indicated by the intensity of correlation peaks. The mode of penetration of the guest into the β-CD cavity was also established and structure of the complex has been proposed.     

Experimental and theoretical studies of the quenching of Li(3p,4p) by N2

Quenching mechanisms of the Li3p and Li4p states in collision with the nitrogen molecule are studied by laser-induced fluorescence spectroscopy and by a quantum chemical calculation. The Li3p state is observed to be efficiently quenched to the Li3s state detected as intense 3s-->2p emission. The Li4p state is efficiently quenched to the Li4s and Li3d states detected as 4s-2p and 3d-2p emissions, respectively. The potential-energy surfaces for the Li(2s-4p)N2 states show a large number of conical intersections and avoided crossings resulting from the couplings between the ionic [Li+(N2)-] and covalent configurations. There are a large number of stable excited states, and we give here the spectroscopic constants for the lowest two stable isomers correlating to Li2p+N2.     

Biginelli reaction in aqueous medium: a greener and sustainable approach to substituted 3,4-dihydropyrimidin-2(1H)-ones

An environmentally benign aqueous Biginelli protocol for the synthesis of substituted 3,4-dihydropyrimidin-2(1H)-ones using polystyrenesulfonic acid (PSSA) as a catalyst has been achieved. These microwave-assisted reactions proceed efficiently in water in the absence of organic solvent, with simple filtration as the product isolation step.     

Rapid analysis of 2,4-D in soil samples by modified Soxhlet apparatus using HPLC with UV detection

The 2,4-dichlorophenoxy acetic acid (2,4-D) is used as a systemic herbicide to control broadleaf weeds in wheat, corn, range land/pasture land, sorghum, and barley. In this study, a fast and efficient method is developed by selection of modified extraction apparatus and high-performance liquid chromatography (HPLC)-UV conditions for the determination of 2,4-D in soil samples. The method is applied to the study of soil samples collected from the agricultural field. The herbicide is extracted from soil samples by acetonitrile in a modified Soxhlet apparatus. The advantages of the apparatus are that it uses small volume of organic solvent, reduced time of extraction, and better recovery of the analyte. The extract is filtered using a very fine microfiber paper. The total extract is concentrated in a rotatory evaporator, dried under ultrahigh pure N2, and finally reconstituted in 1 mL of acetonitrile. HPLC-UV at 228 nm is used for analysis. The herbicide is identified and quantitated using the HPLC system. The method is validated by the analysis of spiked soil samples. Recoveries obtained varied from 85% to 100% for spiked soil samples. The limit of quantitation (LOQ) and the limit of detection (LOD) are 0.010 and 0.005 parts per million (ppm), respectively, for spiked soil samples. The LOQ and LOD are 0.006 and 0.003 ppm for unspiked soil samples. The measured concentrations of 2,4-D in spiked soil samples are between 0.010 and 0.020 ppm with an average of 0.016 +/- 0.003 ppm. For unspiked soil samples it is between 0.006 ppm and 0.012 ppm with an average of 0.009 +/- 0.002 ppm. The measured concentrations of 2,4-D in soil samples are generally low and do not exceed the regulatory agencies guidelines.     

Antibody-recruiting protein-catalyzed capture agents to combat antibiotic-resistant bacteria

Antibiotic resistant infections are projected to cause over 10 million deaths by 2050, yet the development of new antibiotics has slowed. This points to an urgent need for methodologies for the rapid development of antibiotics against emerging drug resistant pathogens. We report on a generalizable combined computational and synthetic approach, called antibody-recruiting protein-catalyzed capture agents (AR-PCCs), to address this challenge. We applied the combinatorial protein catalyzed capture agent (PCC) technology to identify macrocyclic peptide ligands against highly conserved surface protein epitopes of carbapenem-resistant Klebsiella pneumoniae, an opportunistic Gram-negative pathogen with drug resistant strains. Multi-omic data combined with bioinformatic analyses identified epitopes of the highly expressed MrkA surface protein of K. pneumoniae for targeting in PCC screens. The top-performing ligand exhibited high-affinity (EC₅₀ ∼50 nM) to full-length MrkA, and selectively bound to MrkA-expressing K. pneumoniae, but not to other pathogenic bacterial species. AR-PCCs that bear a hapten moiety promoted antibody recruitment to K. pneumoniae, leading to enhanced phagocytosis and phagocytic killing by macrophages. The rapid development of this highly targeted antibiotic implies that the integrated computational and synthetic toolkit described here can be used for the accelerated production of antibiotics against drug resistant bacteria.

Antibody-recruiting protein-catalyzed capture agent (AR-PCCs) are a new class of all-synthetic and highly targeted antibiotics that recruit endogenous immune responses to eliminate drug-resistant microbes.