Influence of extractions on physicochemical characterization and bioactivity of Piper nigrum oils: Study on the non-isothermal decomposition kinetic

Black pepper oils have been investigated frequently in the recent years. However, there is a significant variation in physicochemical properties and bioactivity of oils depended on extraction techniques. In this study, the systemic investigation of four various extraction methods was performed to evaluate the physicochemical characterizations, antioxidant and antibacterial activity. The investigation of ¹H NMR, FTIR and UV–Vis spectra confirmed presence of non-volatile components in oils extracted through supercritical CO₂ and hexane-soaking extractions which induced their typical thermal properties. The isothermal behaviour of extracted oils related to evaporation was within range of 3.2–7.3% (w/w) at 27 °C. The SEM images of the black pepper confirmed different operation manners of mechanism between extractions using the solvents and heating process. The lowest MIC for both essential oils from conventional hidrodistillation and microwave-assisted hidrodistillation against two bacteria including E. coli and B. subtilis were found to be 137 µg mL⁻¹. The non-isothermal decomposition kinetics were investigated on the essential oil of microwave-assisted hydrodistillation extraction. The activation energies and pre-exponent factors of non-isothermal decomposition were found to be in range of 36.5–73.7 KJ mol⁻¹ and 4.98 × 10³–1.97 × 10⁸ s⁻¹, respectively, dependent on conversional fractions of the oil. The results revealed that chemical components, physicochemical properties and bioactivity of black pepper essential oils depended on the extraction techniques.     

QSPR Modeling of Gibbs Free Energy of Organic Compounds by Weighting of Nearest Neighboring Codes

We examine the encoding of chemical structure of organic compounds by Labeled Hydrogen-Filled Graphs (LHFGs). Quantitative Structure-Property Relationships (QSPR) for a representative set of 150 organic molecules have been derived by means of the optimization of correlation weights of local invariants of the LHFGs. We have tested as local invariants Morgan extended connectivity of zero- and first order, numbers of path of length 2 (P2) and valence shells of distance of 2 (S2) associated with each atom in the molecular structure, and the Nearest Neighboring Codes (NNC). The best statistical characteristics for the Gibbs free energy has been obtained for the NNC weighting. Statistical parameters corresponding to this model are the following n = 100, r² = 0.9974, s = 5.136 kJ/mol, F = 38319 (training set); n = 50, r² = 0.9990, s = 3.405 kJ/mol, F = 48717 (test set). Some possible further developments are pointed out.     

Optimized POCl3-assisted synthesis of 2-amino-1,3,4-thiadiazole/1,3,4-oxadiazole derivatives as anti-influenza agents

Although recent decades have witnessed the synthesis of 1,3,4-thiadiazoles via phosphorus POCl₃-promoted cyclization reaction, simultaneous access to 2-amino-1,3,4-thiadiazole and 2-amino-1,3,4-oxadiazole analogs remains unexpected and elusive. Herein, a detailed regiocontrolled synthesis of 2-amino-1,3,4-thiadiazoles in good to high yields with good regioselectivities from readily available thiosemicarbazides using POCl₃ was disclosed. Meantime, to establish a comprehensive structure–activity relationship, 2-amino-1,3,4-oxadiazole derivatives as single regioisomers were prepared via EDCI·HCl-triggered cyclization of the thiosemicarbazide intermediates. The in vitro anti-influenza assays proved that the selected compounds with the pyrazine/pyridine ring exhibited certain inhibitory activities against influenza A virus strains A/HK/68 (H3N2) and A/PR/8/34 (H1N1) in MDCK cells. Among them, N-(adamantan-1-yl)-5-(5-(azepan-1-yl)pyrazin-2-yl)-1,3,4-thiadiazol-2-amine (4j) was the most active compound, and exhibited favorable activity with EC₅₀ values of 3.5 μM and 7.5 μM, respectively. In addition, the molecular docking results explained the reason why compound 4j had dual inhibitory activity and revealed the reasonable binding mode of this compound with the M2-S31N and M2-WT ion channels. This compound had the potential to be further developed as an anti-influenza drug.     

Existence of maximal points with respect to ordered bipreference relations

The maximality of a point with respect to an ordered pair of arbitrary preference relations is introduced. Necessary and sufficient conditions for the existence of maximal points are given.The authors are grateful for the referee's comments which led to an improved presentation of the paper.     

Difference systems of sets based on cosets partitions

Difference systems of sets （DSS） are combinatorial configurations that arise in connection with code synchronization. This paper proposes a new method to construct DSSs, which uses known DSSs to partition some of the cosets of Zv relative to subgroup of order k, where v = km is a composite number. As applications, we obtain some new optimal DSSs.     

Topological conjugacy of constant length substitution dynamical systems

Primitive constant length substitutions generate minimal symbolic dynamical systems. In this article we present an algorithm which can produce the list of injective substitutions of the same length that generate topologically conjugate systems. We show that each conjugacy class contains infinitely many substitutions which are not injective. As examples, the Toeplitz conjugacy class contains three injective substitutions (two on two symbols and one on three symbols), and the length two Thue–Morse conjugacy class contains twelve substitutions, among which are two on six symbols. Together, they constitute a list of all primitive substitutions of length two with infinite minimal systems which are factors of the Thue–Morse system.     

基于循环码的常重复合码的构造

研究给出了一类基于循环码的常重复合码的构造,并利用指数和计算其参数.与相关的常重复合码相比,该码具有更多的码字,且渐近性较好.     

基于失效情景的应急设施选址问题

非常规突发事件巨大的破坏力以及发生时间、地点和规模的不确定性,使应急系统内设施有可能被破坏而失效,因此选址时必须考虑设施失效情景的发生.给出以最大限度覆盖用户需求为目标,基于失效设施数目具有不确定性情景的设施选址双层随机规划模型;通过计算模型上下界,给出减小规模的等价模型,降低了双层规划求解难度;最后实验验证了模型的合理性,并给出新增选址方案.     

A note on the paper “characterization of all optimal solutions and parametric maximal flows in networks” of G. Ruhe (optimization 16 (1985) 1, 51-61)

First it is shown that the implementation of the algorithm proposed in the considered paper may cause some problems if no further specification is made as to one of its steps. Secondly, such a specification is suggested.