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https://www.readbyqxmd.com/read/28731094/assembly-and-dichroism-of-a-four-component-halogen-bonded-metal-organic-cocrystal-salt-solvate-involving-dicyanoaurate-i-acceptors
#1
Jan-Constantin Christopherson, Karlie P Potts, Oleksandr S Bushuyev, Filip Topić, Igor Huskić, Kari Rissanen, Christopher J Barrett, Tomislav Friščić
We describe the use of dicyanoaurate ions as linear ditopic metal-organic acceptors for the halogen bond-driven assembly of a dichroic metal-organic cocrystal based on azobenzene chromophores. Structural analysis by single crystal X-ray diffraction revealed that the material is a four-component solid, consisting of anticipated anionic metal-organic halogen-bonded chains based on dicyanoaurate ions, as well as complex potassium-based cations and discrete molecules of the crown ether 15-crown-5. Importantly, the structural analysis revealed the parallel alignment of the halogen-bonded chains required for dichroic behaviour, confirming that crystal engineering principles developed for the design of halogen-bonded dichroic organic cocrystals are also applicable to metal-based structures...
July 21, 2017: Faraday Discussions
https://www.readbyqxmd.com/read/28712924/advanced-methodologies-for-cocrystal-synthesis
#2
Dennis Douroumis, Steven A Ross, Ali Nokhodchi
Pharmaceutical cocrystals are multicomponent systems composed of two or more molecules and held together by H-bonding. Currently, cocrystals provide exciting opportunities in the pharmaceutical industry for the development and manufacturing of new medicines by improving poor physical properties of Active Pharmaceutical Ingredients (APIs) such as processability, solubility, stability and bioavailability. According to the recent reclassification, cocrystals are considered as drug polymorph rather a new API which has a significant impact on drug development, regulatory submissions and intellectual property protection...
July 13, 2017: Advanced Drug Delivery Reviews
https://www.readbyqxmd.com/read/28710924/identification-of-new-bace1-inhibitors-using-pharmacophore-and-molecular-dynamics-simulations-approach
#3
Anantha Krishnan Dhanabalan, Manish Kesherwani, Devadasan Velmurugan, Krishnasamy Gunasekaran
Inhibition of β-Secretase (BACE1) is crucial for the treatment of Alzheimer's disease (AD). Availability of BACE1 crystal structures in both apo and complexed forms enables to find structure-based BACE1 inhibitors for controlling AD. There are two catalytic aspartates (ASP32 and ASP228) presents in the active domain of BACE1. In order to understand the binding mechanism and structure-activity relationship of amidine-containing BACE1 inhibitors, molecular docking, and pharmacophore and 3D-QSAR studies have been carried out with 34 amidine derivatives to develop a pharmacophore model...
June 8, 2017: Journal of Molecular Graphics & Modelling
https://www.readbyqxmd.com/read/28699761/comparison-of-intermolecular-forces-in-anhydrous-sorbitol-and-solvent-cocrystals
#4
Teresa Mildred Dierks, Timothy Michael Korter
The hygroscopicity of solid sorbitol is important for its utilization as a sweetener in the pharmaceutical and food industries. The molecular foundations of sorbitol hydration characteristics are explored here using two solvated cocrystals, sorbitol-water and sorbitol-pyridine. In this work, solid-state density functional theory and terahertz time-domain spectroscopy were used to evaluate the relative stabilities of these cocrystals as compared to anhydrous sorbitol in terms of conformational and cohesive energies...
July 12, 2017: Journal of Physical Chemistry. A
https://www.readbyqxmd.com/read/28690273/current-status-and-promising-future-of-pharmaceutical-cocrystals-in-development-of-oral-dosage-forms
#5
Toshiro Fukami
No abstract text is available yet for this article.
2017: Nihon Yakurigaku Zasshi. Folia Pharmacologica Japonica
https://www.readbyqxmd.com/read/28687528/selection-of-effective-cocrystals-former-for-dissolution-rate-improvement-of-active-pharmaceutical-ingredients-based-on-lipoaffinity-index
#6
Piotr Cysewski, Maciej Przybyłek
New theoretical screening procedure was proposed for appropriate selection of potential cocrystal formers possessing the ability of enhancing dissolution rates of drugs. The procedure relies on the training set comprising 102 positive and 17 negative cases of cocrystals found in the literature. Despite the fact that the only available data were of qualitative character, performed statistical analysis using binary classification allowed to formulate quantitative criterions. Among considered 3679 molecular descriptors the relative value of lipoaffinity index, expressed as the difference between values calculated for active compound and excipient, has been found as the most appropriate measure suited for discrimination of positive and negative cases...
July 4, 2017: European Journal of Pharmaceutical Sciences
https://www.readbyqxmd.com/read/28687273/pharmaceutical-aspects-of-salt-and-cocrystal-forms-of-apis-and-characterization-challenges
#7
Paolo Cerreia Vioglio, Michele R Chierotti, Roberto Gobetto
In recent years many efforts have been devoted to the screening and the study of new solid-state forms of old active pharmaceutical ingredients (APIs) with salification or co-crystallization processes, thus modulating final properties without changing the pharmacological nature. Salts, hydrates/solvates, and cocrystals are the common solid-state forms employed. They offer the intriguing possibility of exploring different pharmaceutical properties for a single API in the quest of enhancing the final drug product...
July 5, 2017: Advanced Drug Delivery Reviews
https://www.readbyqxmd.com/read/28678283/a-quantitative-measure-of-halogen-bond-activation-in-cocrystallization
#8
Lucia Carlucci, Angelo Gavezzotti
A theoretical investigation of bond lengths and bond energies for several kinds of halogen bonding interactions is carried out using the PIXEL method. The effect of different kinds of activating agents, fluoro-, nitro-, ethynyl substitution and combinations thereof, is assessed quantitatively, and is found to be fully consistent with the results of literature screenings of the corresponding strengths, as judged by the ease of formation of cocrystals. In the best combination of activators the halogen bond is comparable or superior to a strong O-HO hydrogen bond in what concerns stabilization energies and stretching force constants...
July 5, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/28661665/ferroelectric-polarization-and-second-harmonic-generation-in-supramolecular-cocrystals-with-two-axes-of-charge-transfer
#9
Ashwin Narayanan, Dennis Cao, Laszlo Frazer, Alok S Tayi, Anthea K Blackburn, Andrew C-H Sue, John B Ketterson, J Fraser Stoddart, Samuel I Stupp
Ferroelectricity in organic materials remains a subject of great interest, given its potential impact as lightweight information storage media. Here we report supramolecular charge-transfer cocrystals formed by electron acceptor and donor molecules that exhibit ferroelectric behavior along two distinct crystallographic axes. The solid-state superstructure of the cocrystals reveals that a 2:1 ratio of acceptor to donor molecules assemble into nearly orthogonal mixed stacks in which the molecules are positioned for charge-transfer in face-to-face and edge-to-face orientations, held together by an extended hydrogen-bonding network...
June 29, 2017: Journal of the American Chemical Society
https://www.readbyqxmd.com/read/28652091/investigating-therapeutic-usage-of-combined-ticagrelor-and-aspirin-through-solid-state-and-analytical-studies
#10
Hassane Sadou Yayé, Ivo B Rietveld, Maria Barrio, Philippe-Henri Secrétan, Antoine Faucheron, Maher Karoui, Patrick Tilleul, Najet Yagoubi, Bernard Do
The mainstay treatment for patients with acute coronary syndrome is an oral route dual antiplatelet therapy with a P2Y12-receptor antagonist and Aspirin (ASA). To improve patient adherence to such treatments, combination therapies (polypill) are envisioned. Physicochemical solid-state studies have been carried out to develop a preformulation strategy of ASA with the P2Y12-receptor antagonist Ticagrelor (TIC). The investigations were carried out using differential scanning calorimetry, liquid chromatography-high resolution-multistage mass spectrometry (LC-HR-MS(n)) and as complementary techniques Fourier transform infrared measurements and thermogravimetric analysis...
June 23, 2017: European Journal of Pharmaceutical Sciences
https://www.readbyqxmd.com/read/28629518/analysis-of-the-asymmetry-of-activated-epo-receptor-enables-designing-small-molecule-agonists
#11
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
#12
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
#13
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 27, 2017: Dalton Transactions: An International Journal of Inorganic Chemistry
https://www.readbyqxmd.com/read/28608673/organic-donor-acceptor-complexes-as-novel-organic-semiconductors
#14
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
#15
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
#16
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
#17
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
#18
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...
September 8, 2017: European Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/28585942/progress-of-crystallization-in-microfluidic-devices
#19
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
#20
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
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