PEG-400 has been found to be an efficient recyclable catalyst/solvent system for C3- and O-alkylation of 4-hydroxycoumarin with various electronically and structurally divergent alcohols with moderate to good yield of products. For the C3-alkylation using styrenes required Zn(OAc)2.2H2O (5 mol%) in PEG-400 at 70 °C. For the O-alkylation of 4-hydroxycoumarin with acetates required PEG-400 at 60 °C. This process offered a gentle and uncomplicated way to obtain multi-substituted pyranocoumarins, as well. This protocol's benefits include its wide use, moderate environment, low cost, reusable catalyst (PEG-400), and ease of usage due to the only byproducts being acetic acid and water, respectively.

In order to promote green and sustainable development of the transportation industry, an increasing number of logistics companies have begun to deploy electric vehicles (EVs) to provide urban distribution services. This paper studies a Half-Open Time-Dependent Multi-Depot Electric Vehicle Routing Problem Considering Battery Recharging and Swapping (HOTDMDEVRPBRS) in last-mile delivery. Based on the calculation functions of EV energy consumption, travel time, and carbon emissions under the time-dependent road network, a mixed integer programming model is formulated. The goal of the model is to minimize the economic cost and environmental cost of logistics companies. Given the complexity of the problem, this paper designs a multi-objective simulated annealing algorithm (SAA). Finally, this paper carries out comprehensive computational experiments to verify and evaluate the performance of the proposed model and method and examines the economic and environmental benefits brought by the Half-Open Joint Distribution Mode (HOJDM). According to the results, SAA shows good performance and provides a high-quality solution. Meanwhile, the HOJDM significantly reduces the total cost and carbon emissions of logistics enterprises and provides valuable suggestions for enterprise managers and government decision-makers.

Pyrazoles are highly versatile and find applications in various industries including chemicals, pharmaceuticals, polymers, medications, and agriculture. Pyrazoles and their analogues exhibit a range of biological activities, including anti-inflammatory, anti-tuberculosis, antibacterial, antifungal, anti-cancer, and anti-diabetic effects. In this context, this investigation focuses on the synthesis of pyrazoles containing heterocyclic components using Amberlite resin in reactions with ultrasonic irradiation. Synthesized pyrazoles containing heterocyclic components are intermediates of the apixaban API. Some pyrazole derivatives are key impurities of the apixaban API, which is synthesized by a multistep chemical conversion and has been reported previously. The use of the heterogeneous Amberlyst resin, which acts as a reusable catalyst and is gentle on reactions, allows for a more sustainable solution that reduces costs, accelerates reactions, and shortens reaction times. The procedures for using Amberlyst resin under ultrasonic irradiation to synthesize pyrazole derivatives are cost-effective, energy-efficient, and environmentally friendly for chemical synthesis and material preparation. They also simplify workups and produce quality and yields comparable to or better than existing methods.

This study examines the collective impact of postponement, scrap, and subcontracting standard components on the multiproduct replenishing decisions. Rapid response, desirable quality, and various goods guide the client’s demands in today’s competitive market. Therefore, many manufacturing firms search for alternative fabrication and outsourcing strategies during the production planning stage to satisfy the client’s expectations, minimize fabrication-inventory costs, and smoothen machine utilization. To effectively help producers meet today's client's needs and enhance their competitive advantage, we develop a two-stage multiproduct replenishing system incorporating scraps, standard parts subcontracting, commonality, and delayed differentiation. To reduce the production uptime, stage one has a hybrid fabrication process for the common components (i.e., a partial outsourcing strategy), and stage two manufactures the finished multiproduct. In-house fabrication processes in both stages are imperfect; a screening process detects and removes scraps to maintain the finished batch quality. We determine the cost-minimized operating cycle. The findings reveal the collective impact of postponement, scrap, and external suppliers on this multi-product replenishment problem and can be used to facilitate production planning and decision-making.

Nitrones are an interesting group of organic compounds due to their spin-trapping properties. These chemical compounds are also useful building blocks via cycloaddition reactions. In this work, a comprehensive study about correlation of selected parameters come from quantum chemical and experimental studies, namely 1H chemical shifts, IR absorption bands and UV-Vis maximum absorptions as well as reactivity descriptors such as global electrophilicity and nucleophilicity with substituent constants of Hammett, Taft, Brown and Okamoto's as well as Exner for para substituent analogues of (Z)-C-phenyl-N-methylnitrones have been study. Based on presented results it should be noted that tested models of substituent constants correlate in a satisfactory way with computational data. The opposite conclusion is observed for spectral data derived from analysis performed for synthesized nitrones. The obtained results constitute a useful element for future research on reaction mechanisms involving the tested nitrones.

The increasing accumulation of solid waste worldwide has made it necessary to look for alternatives that improve the operation of recyclable waste collection systems to make waste treatment more profitable and eco-friendlier. This paper introduces a new variant of the multi-compartment vehicle routing problem (MCVRP) that considers the rearrangement or relocation of collection points and packing the demand. This problem is called the location packing multi-compartment vehicle routing problem (LPMCVRP) and is developed for a waste collection system using vehicles with flexible compartments. A mathematical formulation of the problem is proposed. A two-phase metaheuristic algorithm based on a tabu search without packing considerations and a variant that integrates a tabu search and a greedy randomized adaptive search procedure (GRASP) scheme with packing constraints have been proposed. A set of instances adapted from the literature is generated to validate the proposed solution strategy. The results obtained show the efficiency of the proposed solution scheme for optimizing collection systems.

Fourteen novel 4-(5-amino-4-cyano-1,3-oxazol-2-yl)benzenesulfonamides have been designed, synthesized, and characterized by spectroscopy and spectrometry methods. They have also been investigated on the NCI-60 cancer cell lines. The most activity compounds, 2, 3, and 9, in concentration 10 µM demonstrated mean GI50 values of 77, 70, and 68%, respectively, against the tumor cells. The best activity compound 2 showed the following GI50 values: non-small cell lung cancer (HOP-92) - 4.56 µM, breast cancer (MDA-MB-468) - 21.0 µM, melanoma (SK-MEL-5) - 30.3 µM. Besides, this compound indicates low toxicity with TGI and LC50 values >100 µM against all cancer cell lines. The COMPARE analysis (NCI) of compound 2 showed a very high correlation (r=0.91) with Tamoxifen as a selective estrogen receptors modulator. Molecular docking studies of ligand 2 demonstrated the complexation with estrogen receptors as a possible antitumor mechanism. The ADMET analysis of compound 2 indicates an optimistic prediction as an antitumor agent.

The current work involves the synthesis of amalgamated heterocyclic scaffolds embracing pyrazolone and triazole nuclei. The suggested methodology leads to streaming in the targeted synthesis in a multicomponent reaction manner resulting in 91% yield of the structural motifs. This strategy makes use of the click reaction mechanism of copper-catalyzed azide-alkyne (CuAAC) cycloaddition. The structures of all the synthesized compounds were ascertained considering spectro-analytical data from 1H NMR, ¹³C NMR, and FTIR and Mass studies. Subsequently, molecular docking studies were performed taking into account the P. gingivalis as the heme binding targeted protein.

The mechanism and regioselectivity of 1,3-dipolar reaction of 2-azido-N-(4-diazenylphenyl) acetamide and an alkyne have been studied in gas phase and in DMSO using the B3LYP-GD3 functional and 6-31G(d,p) basis set. The reaction followed a one-step mechanism with asynchronous TSs. The calculated global reactivity indices calculated revealed, among other things, the nucleophile character of the 2-azido-N-(4-diazenylphenyl)acetamide and the electrophile character of the alkyne (4-bromo-2-chloro-1-ethynylbenzene), in addition to an electron transfer from the 4-bromo-2-chloro-1-ethynylbenzene towards the 2-azido-N-(4-diazenylphenyl) acetamide. The calculated local reactivity indices predicted the formation of the 1,4-triazole, with the most nucleophilic nitrogen and the most electrophilic carbon favoring its formation. However, analysis of the activation energies and thermochemistry parameters showed that the 1,5 triazole is energetically favorable and more stable under thermodynamic control. Bond order analysis coupled with bond formation evolution and the solvent effect was further investigated to support and highlight the asynchronicity in bond formation and the regioselectivity of the reaction, respectively.

Artemisia herba-alba is a perennial herbaceous plant belonging to the Asteraceae family. It is used in folk medicine to treat many nervous and digestive disorders, as well as diabetes. It possesses antioxidant, antifungal and anti-inflammatory properties. The chemical composition of the organic extracts obtained from the leaves of the Syrian Artemisia herba-alba plant was analysed using a Soxhlet extraction device and three solvents with varying degrees of polarity (petroleum ether, chloroform and ethyl acetate). The chemical constituents of the three extracts were determined using GC/MS technology. In the petroleum ether extract (Ah1), 38 compounds were identified, while the chloroform extract (Ah2) contained 39 compounds, and the ethyl acetate extract (Ah3) contained 45 compounds. The most significant compounds in the Ah1 extract were longiverbenone (23.9%), heneicosane (18.2%), 3,3,6-trimethyl-1,5-heptadien-4-one (16.5%), caryophyllene oxide (5.8%), and octacosane (4.6%). In the Ah2 extract, the main constituents were dioctyl hexanedioate (13.2%), (Z,Z) 9,12-octadecadienoyl chloride (7.3%), and (-)-spathulenol (7.1%). The primary compounds in the Ah3 extract were pentanoic acid (9.5%), geranyl isovalerate (9.3%), 2-butyl-1-octanol (7.5%), and 1-heptadecene (6.4%).