Carborane Analogues of Fenoprofen Exhibit Improved Antitumor Activity

Fenoprofen is a widely used nonsteroidal anti-inflammatory drug (NSAID) against rheumatoid arthritis, degenerative joint disease, ankylosing spondylitis and gout. Like other NSAIDs, fenoprofen inhibits the synthesis of prostaglandins by blocking both cyclooxygenase (COX) isoforms, COX-1 the “house-keeping” enzyme and COX-2 the induced isoform from pathological stimuli. Unselective inhibition of both COX isoforms results in many side effects, but off-target effects have also been reported. The steric modifications of the drugs could afford the desired COX-2 selectivity. Furthermore, NSAIDs have shown promising cytotoxic properties. The structural modification of fenoprofen using bulky dicarba-closo-dodecaborane(12) (carborane) clusters and the biological evaluation of the carborane analogues for COX inhibition and antitumor potential showed that the carborane analogues exhibit stronger antitumor potential compared to their respective aryl-based compounds.     

INVEX: Investment Advisory Expert System

Abstract: Capital investment is a very important business decision, because it is largely irreversible and usually long-term. We believe that the use of expert systems as a decision aid for interactive investment decision-making offers several advantages to an unassisted human decision-maker, or even to the human/conventional-DSS combination. For example, the expert system could capture valuable information about so called 'hard data', and about the attitude towards some drastic changes in the environment, that are not easy to include in any quantitative method. However, if one expert can play a very important role in the decision-making process, perhaps different experts can be even more valuable, bringing different approaches and somewhat different sets of information to a decision-making situation. Our multiparadigm blackboard framework, called BEST (Blackboard-based Expert Systems Toolkit), allows its user to combine knowledge coming from different experts, and to use different methods/paradigms to capture that knowledge, according to the type of partial problem at hand where each knowledge source is a single paradigm program. In investment decision-making, judgmental investment ranking and selection from expert economists, embedded in a rule-based knowledge source, might be combined with decisions from operational research methods (embedded in a knowledge source that fully respects multicriteria optimization paradigm) and from risk analysis method (embedded in a conventional, procedural knowledge source). When the decisions being combined come from different types of knowledge sources, redundancy is likely to be reduced and the combined decision is likely to be more objective.     

Integrating rush orders into existent schedules for a complex job shop problem

This paper investigates the problem of inserting new rush orders into a current schedule of a real world job shop floor. Effective rescheduling methods must achieve reasonable levels of performance, measured according to a certain cost function, while preserving the stability of the shop floor, i.e. introducing as few changes as possible to the current schedule. This paper proposes new and effective match-up strategies which modify only a part of the schedule in order to accommodate the arriving jobs. The proposed strategies are compared with other rescheduling methods such as “right shift” and “insertion in the end”, which are optimal with respect to stability but poor with respect to performance, and with “total rescheduling” which is optimal with respect to performance but poor with respect to stability. Our results and statistical analysis reveal that the match-up strategies are comparable to the “right shift” and “insertion in the end” with respect to stability and as good as “total rescheduling” with respect to performance.     

Structures, Mechanisms, and Kinetics of Selective Ammoxidation and Oxidation of Propane over Multi-metal Oxide Catalysts

In order to determine the chemical mechanism for the (amm)oxidation of propane and propene on multi-metal oxide (MMO) catalysts, we have carried out quantum mechanical (QM) calculations for model reactions on small clusters that we have used to train the parameters for the ReaxFF reactive force field, which enables molecular dynamics (MD) simulations for reactions on the complex reconstructed surfaces of MMO. We report here insights from the QM on the reaction mechanisms of selective (amm)oxidation of propene on bismuth molybdate catalysts and the oxidative dehydrogenation of propane on vanadium oxide catalysts. We also report the application of ReaxFF to predict the stable surfaces of the M1 phases of the MoVTeNbO catalysts.     

Hydrogels reinforced with nanoclays with improved response rate

Two series of semiinterpenetrating networks (SIPN) based on linear hydrophilic poly(vinyl alcohol) (PVA) and thermo‐responsive poly(N‐isopropylacrylamide) (PNIPA), physically crosslinked with inorganic clay, are presented. The hydrogels with different crosslinking densities were prepared by varying the content of clay from 1 to 6 wt % and contained linear interpenetrant, PVA in the range of 0.5–1.5 wt %. The effect of clay content on swelling/deswelling behavior and phase transition in PNIPA gels, as well as the feasibility of reinforcing the gels with high molecular weight PVA, were analyzed. The thermal response of hydrogels, followed by DSC, confirmed that the insertion of hydrophilic PVA did not have a significant effect on the onset of the volume phase transition temperature, while the response was faster. The equilibrium degree of swelling of SIPNs and PNIPA hydrogels was in the range of 9–79 and decreased with increasing content of clay. The internal morphology and surface wettability of the hydrogels were investigated by scanning electron microscope analysis and contact angle measurements, respectively. The network structural parameters of the PNIPA and SIPN nanocomposites hydrogels, such as the average molecular weight between crosslinks, M_c, and effective crosslinking density, N_e, were determined by dynamic mechanical analysis. © 2016 Wiley Periodicals, Inc. J. Appl. Polym. Sci. 2017 , 134, 44535.     

Properties of collagen-based hemostatic patch compared to oxidized cellulose-based patch

Two self-adhering hemostatic patches, based on either PEG-coated collagen (PCC) or PEG-coated oxidized cellulose (PCOC), are compared regarding to maximum burst pressure, mechanical stability, and swelling. In addition, the induction of tissue adhesions by the materials was assessed in a rabbit liver abrasion model. Both materials showed comparable sealing efficacy in a burst pressure test (37?±?16 vs. 35?±?8?mmHg, P?=?0.730). After incubation in human plasma, PCC retained its mechanical properties over the test period of 8?h, while PCOC showed faster degradation after the 2?h time-point. The degradation led to a significantly decreased force at break (minimum force at break 0.55?N during 8?h for PCC, 0.27?N for PCOC; p?<?0.001). Further, PCC allowed significantly higher deformation before break (52% after 4?h and 50% after 8?h for PCC, 18% after 4?h and 23% after 8?h for PCOC; p?=?0.003 and p?<?0.001 for 4?h and 8?h, respectively) and showed less swelling in human plasma (maximum increase in thickness: ~20% PCC, ~100% PCOC). Faster degradation of PCOC was visible macroscopically and histologically in vivo after 14 days. PCC showed visible structural residues with little cellular infiltration while strong infiltration with no remaining structural material was seen with PCOC. In vivo, a higher incidence of adhesion formation after PCOC application was detected. In conclusion, PCC has more reliable mechanical properties, reduced swelling, and less adhesion formation than PCOC. PCC may offer greater clinical benefit for surgeons in procedures that have potential risk for body fluid leakage or that require prolonged mechanical stability.

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A hybrid metaheuristic case-based reasoning system for nurse rostering

In this paper we present a novel Case-Based Reasoning (CBR) system called CABAROST (CAsed-BAsed ROSTering) which was developed for personnel scheduling problems. CBR is used to capture and store examples of personnel manager behaviour which are then used to solve future problems. Previous examples of constraint violations in schedules and the repairs that were used to solve the violations are stored as cases. The sequence in which violations are repaired can have a great impact on schedule quality. A novel memetic algorithm is proposed which evolves good quality sequences of repairs generated by CABAROST. The algorithm was tested on instances of the real-world nurse rostering problem at the Queens Medical Centre NHS Trust in Nottingham.     

Strongly Luminescent Dion–Jacobson Tin Bromide Perovskite Microcrystals Induced by Molecular Proton Donors Chloroform and Dichloromethane

Lead-free 2D perovskites based on tin halide octahedron slabs with Dion–Jacobson (DJ) phases have drawn attention due to their improved stability; still, reports on light-emitting DJ lead-free perovskites are scarce. Herein, a room-temperature ligand assisted re-precipitation method is used to produce ODASnBr₄ perovskite microcrystals (ODA denotes protonated 1,8-octanediamine). After incorporating molecular dopants chloroform and dichloromethane, not only the crystallinity of the DJ perovskite phase improves, but their emission becomes much stronger due to the formation of hydrogen bonds between [SnBr₆]⁴⁻ octahedra and acidic C H proton donors. ODASnBr₄ microcrystals doped with these molecules show a high photoluminescence quantum yield (PLQY) approaching 90%, and their emission remains stable under a continuous UV irradiation, with less than 10% loss in intensity over 6 h. Moreover, by tuning the pristine ODASnBr₄ with various degrees of exposure to the molecular dopants, the maximum of their self-trapped exciton emission can be fine-tuned over a spectral range of 570–608 nm while maintaining high PLQYs of 83–88%. This provides a convenient way to adjust the spectral position of DJ perovskite emission without changing halides or A-site spacers. Thus, stable and strongly emitting lead-free DJ perovskite materials have been developed.