Multi-targeted molecular docking,drug-likeness and ADMET studies of derivatives of few quinoline- and acridine-based FDA-approved drugs for anti-breast cancer activity

Structural Chemistry - Quinoline- and acridine-based drugs are widely used as anti-breast cancer agents. These drugs act through various mechanisms of action; for example, neratinib acts on...     

Lot‐sizing policies for deterioration items under two‐level trade credit with partial trade credit to credit‐risk retailer and limited storage capacity

The main purpose of this article is to investigate the optimal wholesaler's replenishment decisions for deterioration items under two levels of the trade credit policy and two storage facilities in order to reflect the supply chain management situation within the economic order quantity framework. In this study, each of the following assumptions have been made: (1) The own warehouse with limited capacity always is not sufficient to store the order quantity, so that a rented warehouse is needed to store the excess units over the capacity of the own warehouse; (2) The wholesaler always obtains the partial trade credit, which is independent of the order quantity offered by the supplier, but the wholesaler offers the full trade credit to the retailer; (3) The wholesaler must take a loan to pay his or her supplier the partial payment immediately when the order is received and then pay off the loan with the entire revenue. Under these three conditions, the wholesaler can obtain the least costs. Furthermore, this study models the wholesaler's optimal replenishment decisions under the aforementioned conditions in the supply chain management. Two theorems are developed to efficiently determine the optimal replenishment decisions for the wholesaler. Finally, numerical examples are given to illustrate the theorems that are proven in this study, and the sensitivity analysis with respect to the major parameters in this study is performed. Copyright © 2016 John Wiley & Sons, Ltd.     

Tuning of Supramolecular Architectures of l‐Valine‐Containing Dicyanoplatinum(II) 2,2′‐Bipyridine Complexes by Metal–Metal, π–π Stacking,and Hydrogen‐Bonding Interactions

A series of newly synthesized dicyanoplatinum(II) 2,2′‐bipyridine complexes exhibits self‐assembly properties in solution after the incorporation of the l ‐valine amino units appended with various hydrophobic motifs. These l ‐valine‐derived substituents were found to have critical control over the aggregation behaviors of the complexes in the solution state. On one hand, one of the complexes was found to exhibit interesting circularly polarized luminescence (CPL) signals at low temperature due to the formation of chiral spherical aggregates in the temperature‐dependent studies. On the other hand, systematic transformation from less uniform aggregates to well‐defined fibrous and rod‐like structures via Pt???Pt and π–π stacking interactions has also been observed in the mixed‐solvent studies. These changes were monitored by UV/Vis absorption, emission, circular dichroism (CD), and CPL spectroscopies, and morphologies were studied by electron microscopy.     

Isolation and Determination of Volatile Organic Compounds from Water by Dynamic Purge-and-Trap Technique Coupled with Capillary Gas Chromatography

The preconcentration technique of purge-and-trap has been investigated in the present work for quantitative adsorption of volatile organic pollutants purged from water samples. A dynamic purging device with variable volume size has been constructed and tested to purge different concentrations of organic compounds. With Tenax GR as the adsorbent, a dynamic purge-and-trap technique was developed combining on-column preconcentration procedures using ambient trapping/thermal desorption/cryogenic focusing/back-flash injection prior to separation and determination using capillary gas chromatography. Various aromatic compounds in water were determined, giving linear working ranges over five orders of magnitude from 0.02 to 5000 µg/L. The analytical procedures were optimized under the assistance of ultrasonication with results validated for the determination of organic contaminants in underground water and tap water, giving over 93% recoveries and a detection limit of 0.01 µg/L, two orders of magnitude lower than those obtained using commercial available instruments with on-line configuration to minimize cross-contamination. The technique provides a potential automated method for in situ monitoring of volatile organic compounds in water.     

Bruceines K and L from the Ripe Fruits of Brucea javanica

Bruceine K ( 1 ), a pentacyclic C₂₀‐quassinoid bearing a unique 12,20‐epoxy moiety, and bruceine L ( 2 ), along with the ten known compounds (6S,7E)‐6,9,10‐trihydroxy‐ and (6S,7E)‐6,9‐dihydroxymegastigma‐4,7‐dien‐3‐one ( 3 and 4 , resp.), cleomiscosins A–C, luteoline, quercetine, bruceantinol, pinoresinol, and thevetiaflavone, were isolated from the ripe fruits of Brucea javanica. Bruceines K ( 1 ) and L ( 2 ) were determined to be (1β,2α,11β,12β,14ξ,15β)‐12,20‐epoxy‐1,2,11,13,14,15‐hexahydroxypicras‐3‐en‐16‐one and (1β,2α,11β,12β,15β)‐13,20‐epoxy‐1,2,11,12‐tetrahydroxy‐16‐oxo‐15‐(senecioyloxy)picras‐3‐en‐21‐oic acid methyl ester (senecioic acid=3‐methylbut‐2‐enoic acid), respectively, on the basis of NMR (¹H‐ and ¹³C‐NMR, DEPT, ¹H,¹H‐COSY, NOESY, HMQC, and HMBC) and ESI‐MS data. Among the known compounds, (6S,7E)‐6,9,10‐trihydroxy‐ and (6S,7E)‐6,9‐dihydroxymegastigma‐4,7‐dien‐3‐one ( 3 and 4 , resp.), cleomiscosin C, luteoline, quercetine, and thevetiaflavone were isolated for the first time from the Brucea plants.     

ACQ-to-AIE Transformation: Tuning Molecular Packing by Regioisomerization for Two-Photon NIR Bioimaging

The traditional design strategies for highly bright solid-state luminescent materials rely on weakening the intermolecular π–π interactions, which may limit diversity when developing new materials. Herein, we propose a strategy of tuning the molecular packing mode by regioisomerization to regulate the solid-state fluorescence. TBP-e-TPA with a molecular rotor in the end position of a planar core adopts a long-range cofacial packing mode, which in the solid state is almost non-emissive. By shifting molecular rotors to the bay position, the resultant TBP-b-TPA possesses a discrete cross packing mode, giving a quantum yield of 15.6±0.2 %. These results demonstrate the relationship between the solid-state fluorescence efficiency and the molecule's packing mode. Thanks to the good photophysical properties, TBP-b-TPA nanoparticles were used for two-photon deep brain imaging. This molecular design philosophy provides a new way of designing highly bright solid-state fluorophores.     

Highly Efficient Orange and Warm White Phosphorescent OLEDs Based on a Host Material with a Carbazole–Fluorenyl Hybrid

A new carbazole–fluorenyl hybrid compound, 3,3′(2,7‐di(naphthaline‐2‐yl)‐9H‐fluorene‐9,9‐diyl)bis(9‐phenyl‐9H‐carbazole) (NFBC) was synthesized and characterized. The compound exhibits blue‐violet emission both in solution and in film, with peaks centered at 404 and 420 nm. In addition to the application as a blue emitter, NFBC is demonstrated to be a good host for phosphorescent dopants. By doping Ir(2‐phq)₃ in NFBC, a highly efficient orange organic light‐emitting diode (OLED) with a maximum efficiency of 32 cd A^?1 (26.5 Lm W^?1) was obtained. Unlike most phosphorescent OLEDs, the device prepared in our study shows little efficiency roll‐off at high brightness and maintains current efficiencies of 31.9 and 26.8 cd A^?1 at a luminance of 1000 and 10 000 cd m^?2, respectively. By using NFBC simultaneously as a blue fluorescence emitter and as a host for a phosphorescent dopant, a warm white OLED with a maximum efficiency of 22.9 Lm W^?1 (21.9 cd A^?1) was also obtained.