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Cocrystals

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https://www.readbyqxmd.com/read/28629518/analysis-of-the-asymmetry-of-activated-epo-receptor-enables-designing-small-molecule-agonists
#1
Frank Guarnieri
Amgen solved the high-resolution cocrystal structure of erythropoietin (EPO) bound to the extracellular part of the receptor (EPOR) in 1998, which reveals that the EPO-EPOR interaction surface is formed by 11 salt bridges, 17 H-bonds, and 2 hydrophobic clusters centered at a pair of crucial phenylalanines (F93). The EPOR has two domains, one that penetrates the membrane and a second extracellular domain that forms one arm of the binding site for the EPO ligand. The complete competent receptor-binding site is a homodimer of EPOR with the two arms forming a funnel-shaped cup where EPO binds...
2017: Vitamins and Hormones
https://www.readbyqxmd.com/read/28625724/the-binary-system-of-ibuprofen-nicotinamide-under-nanoscale-confinement-from-cocrystal-to-coamorphous-state
#2
Yanping Bi, Deli Xiao, Shuai Ren, Shuyan Bi, Jianzhu Wang, Fei Li
Coamorphous systems have gained success in stabilizing amorphous drugs and improving their solubility and dissolution. Here we proposed to confine a binary mixture of drug and coformer (CF) within nanopores to obtain a nano-confined coamorphous (NCA) system. For proving feasibility of this proposal, a poorly water-soluble drug (ibuprofen, IBP) and a frequently used pharmaceutical CF (nicotinamide, NIC) were loaded into nanopores of mesoporous silica microspheres (MSMs). The solid state of NCA system was characterized by differential scanning calorimetry, X-ray powder diffraction, infrared spectrum and solid state nuclear magnetic resonance...
June 15, 2017: Journal of Pharmaceutical Sciences
https://www.readbyqxmd.com/read/28617500/decamethyltitanocene-hydride-intermediates-in-the-hydrogenation-of-the-corresponding-titanocene-%C3%AE-2-ethene-or-%C3%AE-2-alkyne-complexes-and-the-effects-of-bulkier-auxiliary-ligands
#3
Jiří Pinkas, Róbert Gyepes, Ivana Císařová, Jiří Kubišta, Michal Horáček, Karel Mach
(1)H NMR studies of reactions of titanocene [Cp*2Ti] (Cp* = η(5)-C5Me5) and its derivatives [Cp*(η(5):η(1)-C5Me4CH2)TiMe] and [Cp*2Ti(η(2)-CH2[double bond, length as m-dash]CH2)] with excess dihydrogen at room temperature and pressures lower than 1 bar revealed the formation of dihydride [Cp*2TiH2] (1) and the concurrent liberation of either methane or ethane, depending on the organometallic reactant. The subsequent slow decay of 1 yielding [Cp*2TiH] (2) was mediated by titanocene formed in situ and controlled by hydrogen pressure...
June 15, 2017: Dalton Transactions: An International Journal of Inorganic Chemistry
https://www.readbyqxmd.com/read/28608673/organic-donor-acceptor-complexes-as-novel-organic-semiconductors
#4
Jing Zhang, Wei Xu, Peng Sheng, Guangyao Zhao, Daoben Zhu
Organic donor-acceptor (DA) complexes have attracted wide attention in recent decades, resulting in the rapid development of organic binary system electronics. The design and synthesis of organic DA complexes with a variety of component structures have mainly focused on metallicity (or even superconductivity), emission, or ferroelectricity studies. Further efforts have been made in high-performance electronic investigations. The chemical versatility of organic semiconductors provides DA complexes with a great number of possibilities for semiconducting applications...
June 13, 2017: Accounts of Chemical Research
https://www.readbyqxmd.com/read/28605686/solid-state-cocrystal-formation-between-acyclovir-and-fumaric-acid-terahertz-and-raman-vibrational-spectroscopic-studies
#5
Qiang Cai, Jiadan Xue, Qiqi Wang, Yong Du
The vibrational spectra of solid-state acyclovir, fumaric acid and their cocrystal have been investigated by using terahertz time-domain spectroscopy (THz-TDS) and Raman spectroscopy at room temperature. In experimental THz spectra, the cocrystal has absorption peaks in 0.65, 0.94 and 1.10THz respectively, while the raw materials are absolutely different in this region. Raman spectra also show similar results about differences between the cocrystal and raw materials. Density functional theory (DFT) was performed to simulate vibrational modes of different theoretical forms between acyclovir and fumaric acid...
June 9, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28603984/discovery-of-a-highly-potent-cell-permeable-macrocyclic-peptidomimetic-mm-589-targeting-the-wd-repeat-domain-5-protein-wdr5-mixed-lineage-leukemia-mll-protein-protein-interaction
#6
Hacer Karatas, Yangbing Li, Liu Liu, Jiao Ji, Shirley Lee, Yong Chen, Jiuling Yang, Liyue Huang, Denzil Bernard, Jing Xu, Elizabeth C Townsend, Fang Cao, Xu Ran, Xiaoqin Li, Bo Wen, Duxin Sun, Jeanne A Stuckey, Ming Lei, Yali Dou, Shaomeng Wang
We report herein the design, synthesis, and evaluation of macrocyclic peptidomimetics that bind to WD repeat domain 5 (WDR5) and block the WDR5-mixed lineage leukemia (MLL) protein-protein interaction. Compound 18 (MM-589) binds to WDR5 with an IC50 value of 0.90 nM (Ki value <1 nM) and inhibits the MLL H3K4 methyltransferase (HMT) activity with an IC50 value of 12.7 nM. Compound 18 potently and selectively inhibits cell growth in human leukemia cell lines harboring MLL translocations and is >40 times better than the previously reported compound MM-401...
June 12, 2017: Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/28587788/two-novel-cocrystals-of-lamotrigine-with-isomeric-bipyridines-and-in-situ-monitoring-of-the-cocrystallization
#7
Shichao Du, Yan Wang, Songgu Wu, Bo Yu, Peng Shi, Lin Bian, Dejiang Zhang, Jie Hou, Jingkang Wang, Junbo Gong
Crystal engineering strategy was applied to develop new solid forms of lamotrigine. Two novel cocrystals of lamotrigine forming with 4,4'-bipyridine (2:1) and 2,2'-bipyridine cocrystal (1:1.5) were successfully obtained by neat grinding and liquid assisted grinding. The novel cocrystals were fully characterized and confirmed by X-ray diffraction, thermal and spectroscopic analysis. DXRxi Raman microscope was also used to identify the cocrystals. The factors such as solvent and the structure of coformers which influenced the cocrystal formation were discussed...
June 3, 2017: European Journal of Pharmaceutical Sciences
https://www.readbyqxmd.com/read/28586718/discovery-of-a-series-of-dihydroquinoxalin-2-1h-ones-as-selective-bet-inhibitors-from-a-dual-plk1-brd4-inhibitor
#8
Jianping Hu, Yingqing Wang, Yanlian Li, Lin Xu, Danyan Cao, ShanShan Song, Mohammadali Soleimani Damaneh, Xin Wang, Tao Meng, Yue-Lei Chen, Jingkang Shen, Zehong Miao, Bing Xiong
Recent years have seen much effort to discover new chemotypes of BRD4 inhibitors. Interestingly, some kinase inhibitors have been demonstrated to be potent bromodomain inhibitors, especially the PLK1 inhibitor BI-2536 and the JAK2 inhibitor TG101209, which can bind to BRD4 with IC50 values of 0.025 μM and 0.13 μM, respectively. Although the concept of dual inhibition is intriguing, selective BRD4 inhibitors are preferred as they may diminish off-target effects and provide more flexibility in anticancer drug combination therapy...
May 27, 2017: European Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/28585942/progress-of-crystallization-in-microfluidic-devices
#9
REVIEW
Huan-Huan Shi, Yan Xiao, Steven Ferguson, Xin Huang, Na Wang, Hong-Xun Hao
Microfluidic technology provides a unique environment for the investigation of crystallization processes at the nano or meso scale. The convenient operation and precise control of process parameters, at these scales of operation enabled by microfluidic devices, are attracting significant and increasing attention in the field of crystallization. In this paper, developments and applications of microfluidics in crystallization research including: crystal nucleation and growth, polymorph and cocrystal screening, preparation of nanocrystals, solubility and metastable zone determination, are summarized and discussed...
June 6, 2017: Lab on a Chip
https://www.readbyqxmd.com/read/28579571/supramolecular-architectures-in-two-1-1-cocrystals-of-5-fluorouracil-with-5-bromothiophene-2-carboxylic-acid-and-thiophene-2-carboxylic-acid
#10
Marimuthu Mohana, Packianathan Thomas Muthiah, Colin D McMillen
In solid-state engineering, cocrystallization is a strategy actively pursued for pharmaceuticals. Two 1:1 cocrystals of 5-fluorouracil (5FU; systematic name: 5-fluoro-1,3-dihydropyrimidine-2,4-dione), namely 5-fluorouracil-5-bromothiophene-2-carboxylic acid (1/1), C5H3BrO2S·C4H3FN2O2, (I), and 5-fluorouracil-thiophene-2-carboxylic acid (1/1), C4H3FN2O2·C5H4O2S, (II), have been synthesized and characterized by single-crystal X-ray diffraction studies. In both cocrystals, carboxylic acid molecules are linked through an acid-acid R2(2)(8) homosynthon (O-H...
June 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/28567252/solvation-and-surface-effects-on-polymorph-stabilities-at-the-nanoscale
#11
A M Belenguer, G I Lampronti, A J Cruz-Cabeza, C A Hunter, J K M Sanders
We explore the effects of particle size and solvent environment on the thermodynamic stability of two pairs of polymorphs subjected to ball-mill neat grinding (NG) and liquid assisted grinding (LAG). Two systems were studied: (i) forms I and II of a 1 : 1 theophylline : benzamide cocrystal and (ii) forms A and B of an aromatic disulfide compound. For both systems, the most stable-bulk polymorph converted to the metastable-bulk polymorph upon NG. LAG experiments yielded different outcomes depending on the amount of solvent used...
November 1, 2016: Chemical Science
https://www.readbyqxmd.com/read/28549334/molecular-insight-into-specific-14-3-3-modulators-inhibitors-and-stabilisers-of-protein-protein-interactions-of-14-3-3
#12
Alwin M Hartman, Anna K H Hirsch
The 14-3-3 protein family is implicated in several diseases and biological processes. Several recent reviews have summarised knowledge on certain aspects of 14-3-3 proteins, ranging from a historic overview to the structure, function and regulation. This review focuses on the structures and molecular recognition of the modulators by the 14-3-3 proteins, and small modifications of certain modulators are proposed where cocrystal structures have been reported. Our analysis opens up possibilities for the optimisation of the reported compounds...
April 24, 2017: European Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/28537728/antimalarial-inhibitors-targeting-serine-hydroxymethyltransferase-shmt-with-in-vivo-efficacy-and-analysis-of-their-binding-mode-based-on-x-ray-cocrystal-structures
#13
Geoffrey Schwertz, Matthias C Witschel, Matthias Rottmann, Roger Bonnert, Ubolsree Leartsakulpanich, Penchit Chitnumsub, Aritsara Jaruwat, Wanwipa Ittarat, Anja Schäfer, Raphael A Aponte, Susan A Charman, Karen L White, Abhijit Kundu, Surajit Sadhukhan, Mel Lloyd, Gail M Freiberg, Myron Srikumaran, Marc Siggel, Adrian Zwyssig, Pimchai Chaiyen, François Diederich
Target-based approaches toward new antimalarial treatments are highly valuable to prevent resistance development. We report several series of pyrazolopyran-based inhibitors targeting the enzyme serine hydroxymethyltransferase (SHMT), designed to improve microsomal metabolic stability and to identify suitable candidates for in vivo efficacy evaluation. The best ligands inhibited Plasmodium falciparum (Pf) and Arabidopsis thaliana (At) SHMT in target assays and PfNF54 strains in cell-based assays with values in the low nanomolar range (3...
June 13, 2017: Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/28535125/preparation-and-characterization-of-adefovir-dipivoxil-stearic-acid-cocrystal-with-enhanced-physicochemical-properties
#14
Jeong-Woong Seo, Kyu-Min Hwang, Sung-Hoon Lee, Dong-Wook Kim, Eun-Seok Park
The objectives of this study were to prepare cocrystal composed of adefovir dipivoxil (AD) and stearic acid (SA) and to investigate the enhanced properties of the cocrystal. The cocrystal was prepared by antisolvent precipitation and characterized by scanning electron microscopy (SEM), Fourier transform infrared spectroscopy (FT-IR), X-ray powder diffraction (XRPD), and differential scanning calorimetry (DSC). The enhanced properties were evaluated by dissolution testing, permeability studies, and powder rheology analysis...
May 23, 2017: Pharmaceutical Development and Technology
https://www.readbyqxmd.com/read/28523729/competition-between-arene-perfluoroarene-and-charge-transfer-interactions-in-organic-light-harvesting-systems
#15
Yanqiu Sun, Yilong Lei, Liangsheng Liao, Wenping Hu
Two typical types of luminescent organic cocrystals comprising pyrene-octafluoronaphthalene (pyrene-OFN) and pyrene-1,2,4,5-tetracyanobezene (pyrene-TCNB) were developed by a simple supramolecular assembly strategy. The cocrystals exhibit distinct optical properties because of their different intermolecular interaction modes; that is, arene-perfluoroarene (AP) and charge-transfer (CT) interactions. Unexpectedly, a pyrene-TCNB system with strong CT interactions was incorporated into a pyrene-OFN host as a robust guest to generate white-light emission (WLE)...
May 19, 2017: Angewandte Chemie
https://www.readbyqxmd.com/read/28512568/acemetacin-cocrystal-structures-by-powder-x-ray-diffraction
#16
Geetha Bolla, Vladimir Chernyshev, Ashwini Nangia
Cocrystals of acemetacin drug (ACM) with nicotinamide (NAM), p-aminobenzoic acid (PABA), valerolactam (VLM) and 2-pyridone (2HP) were prepared by melt crystallization and their X-ray crystal structures determined by high-resolution powder X-ray diffraction. The powerful technique of structure determination from powder data (SDPD) provided details of molecular packing and hydrogen bonding in pharmaceutical cocrystals of acemetacin. ACM-NAM occurs in anhydrate and hydrate forms, whereas the other structures crystallized in a single crystalline form...
May 1, 2017: IUCrJ
https://www.readbyqxmd.com/read/28508533/intermolecular-charge-transfer-interactions-facilitate-two-photon-absorption-in-styrylpyridine-tetracyanobenzene-cocrystals
#17
Lingjie Sun, Weigang Zhu, Wei Wang, Fangxu Yang, Congcong Zhang, Shufeng Wang, Xiaotao Zhang, Rongjin Li, Huanli Dong, Wenping Hu
Cocrystals of 4-styrylpyridine and 1,2,4,5-tetracyanobenzene were successfully prepared by supramolecular self-assembly. Donor-acceptor interactions between the molecular components are the main driving force for self-assembly and contribute to intermolecular charge transfer. The cocrystals possess two-photon absorption properties that are not observed in the individual components; suggesting that two-photon absorption originates from intermolecular charge-transfer interactions in the donor-acceptor system...
June 26, 2017: Angewandte Chemie
https://www.readbyqxmd.com/read/28502182/isotope-edited-infrared-spectroscopy-for-efficient-discrimination-between-pharmaceutical-salts-and-cocrystals
#18
Kentaro Iwata, Masatoshi Karashima, Yukihiro Ikeda
Isotope-edited infrared spectroscopy using carboxylic acids selectively labeled with 13C is proposed herein for the efficient discrimination of pharmaceutical salts and cocrystals, whereby proton-transfer probe vibrations are highlighted by isotope shifts. This new technique can accurately discriminate even a confusing salt from a cocrystal for the traditional method, highlighting the diagnostic peaks and providing the OH in-plane bending vibrations corresponding to intermolecular hydrogen bonding at the carbonyl oxygens of the cocrystals...
May 14, 2017: Molecular Pharmaceutics
https://www.readbyqxmd.com/read/28492074/inhibiting-firefly-bioluminescence-by-chalcones
#19
Huateng Zhang, Jing Su, Yuxin Lin, Haixiu Bai, Jiaxiang Liu, Hui Chen, Lupei Du, Lichuan Gu, Minyong Li
Chalcone refers to an aromatic ketone and an enone that constitutes the central core for various important biological compounds in drug discovery. Moreover, the firefly luciferase (Fluc) as the bioluminescent reporter has been widely used in life science research and high-throughput screening (HTS). However, Fluc might suffer from direct inhibition by HTS compounds resulting in the occurrence of "false positives." In the current research, we discovered a series of chalcone compounds as Fluc inhibitors with favorable potency both in vitro and in vivo...
June 6, 2017: Analytical Chemistry
https://www.readbyqxmd.com/read/28484029/polyketide-mimetics-yield-structural-and-mechanistic-insights-into-product-template-domain-function-in-nonreducing-polyketide-synthases
#20
Jesus F Barajas, Gaurav Shakya, Gabriel Moreno, Heriberto Rivera, David R Jackson, Caitlyn L Topper, Anna L Vagstad, James J La Clair, Craig A Townsend, Michael D Burkart, Shiou-Chuan Tsai
Product template (PT) domains from fungal nonreducing polyketide synthases (NR-PKSs) are responsible for controlling the aldol cyclizations of poly-β-ketone intermediates assembled during the catalytic cycle. Our ability to understand the high regioselective control that PT domains exert is hindered by the inaccessibility of intrinsically unstable poly-β-ketones for in vitro studies. We describe here the crystallographic application of "atom replacement" mimetics in which isoxazole rings linked by thioethers mimic the alternating sites of carbonyls in the poly-β-ketone intermediates...
May 23, 2017: Proceedings of the National Academy of Sciences of the United States of America
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