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https://www.readbyqxmd.com/read/28432960/molecular-dynamic-simulations-on-tkx-50-rdx-cocrystal
#1
Shuling Xiong, Shusen Chen, Shaohua Jin
Dihydroxylammonium 5,5'-bistetrazole-1,1'-diolate (TKX-50) is a newly synthesized energetic material with excellent comprehensive properties. Cyclotrimethylenetrinitramine (RDX) is currently one of the most widely used energetic materials in the world. TKX-50 and RDX supercell models and TKX-50/RDX cocrystal model were constructed based on their crystal cell parameters and the formation mechanism of cocrystal, respectively, then they were simulated by molecular dynamics (MD) simulations. The maximum trigger bond (NNO2) length(Lmax), binding energy (Ebind), radial distribution function (RDF), cohesive energy density(CED) and mechanical properties were simulated at different temperatures based on the simulated equilibrium structures of the models...
March 19, 2017: Journal of Molecular Graphics & Modelling
https://www.readbyqxmd.com/read/28419825/conversion-of-pregabalin-to-4-isobutylpyrrolidone-2
#2
Amanda M Drachnik, Harshita Kumari, Collin M Mayhan, Drew A Fowler, Wei G Wycoff, Charles L Barnes, John E Adams, Carol A Deakyne, Jerry L Atwood
Solid state studies of C-butyl-resorcin[4]arene with pregabalin (Lyrica, Nervalin) in nitrobenzene yielded a cocrystal of C-butyl-resorcin[4]arene with 4-isobutylpyrrolidone-2. A combined experimental and quantum chemical investigation was implemented to further our understanding of the factors affecting the conversion process.
April 15, 2017: Journal of Pharmaceutical Sciences
https://www.readbyqxmd.com/read/28412482/dapagliflozin-citric-acid-cocrystal-showing-better-solid-state-properties-than-dapagliflozin
#3
Jun-Hui Deng, Tong-Bu Lu, Changquan Calvin Sun, Jia-Mei Chen
Dapagliflozin (DAP) is a potent and selective sodium-glucose contransporter-2 inhibitor, for treating type 2 diabetes. DAP propanediol monohydrate (DAP-PDO-H2O, 1:1:1) is the solid form used in the current tablet product to address the severe hygroscopicity problem of DAP free form. DAP-PDO-H2O, however, suffers the problem of instability when exposed to high temperature, which renders it amorphous. In this work, we report on the preparation and evaluation of a new 1:1 cocrystal between DAP and citric acid (DAP-CA)...
April 13, 2017: European Journal of Pharmaceutical Sciences
https://www.readbyqxmd.com/read/28403609/solid-state-nmr-characterization-of-ibuprofen-nicotinamide-cocrystals-and-new-idea-for-controlling-release-of-drugs-embedded-into-mesoporous-silica-particles
#4
Ewa Skorupska, Sławomir Kaźmierski, Marek J Potrzebowski
Grinding and melting methods were employed for synthesis of pharmaceutical cocrystals formed by racemic (R/S) and entiomeric (S) ibuprofen (IBU) and nicotinamide (NA) as coformer. Obtained (R/S)-IBU:NA and (S)-IBU:NA cocrystals were fully characterized by means of advanced one- and two-dimensional solid state nuclear magnetic resonance (SS NMR) techniques with very fast magic angle spinning (MAS) at 60 kHz. The distinction in molecular packing and specific hydrogen bonding pattern was clearly recognized by analysis of (1)H, (13)C, and (15)N spectra...
April 18, 2017: Molecular Pharmaceutics
https://www.readbyqxmd.com/read/28392495/cocrystal-solubility-product-analysis-dual-concentration-ph-mass-action-model-not-dependent-on-explicit-solubility-equations
#5
Alex Avdeef
A novel general computational approach is described to address many aspects of cocrystal (CC) solubility product (Ksp) determination of drug substances. The CC analysis program, pDISOL-X, was developed and validated with published model systems of various acid-base combinations of active pharmaceutical ingredients (APIs) and coformers: (i) carbamazepine cocrystal systems with 4-aminobenzoic acid, cinnamic acid, saccharin, and salicylic acid, (ii) for indomethacin with saccharin, (iii) for nevirapine with maleic acid, saccharin, and salicylic acid, and (iv) for gabapentin with 3-hydroxybenzoic acid...
April 6, 2017: European Journal of Pharmaceutical Sciences
https://www.readbyqxmd.com/read/28362289/color-tunable-phosphorescence-of-1-10-phenanthrolines-by-4-7-methyl-diphenyl-dichloro-substituents-in-cocrystals-assembled-via-bifurcated-c-i-n-halogen-bonds-using-1-4-diiodotetrafluorobenzene-as-a-bonding-donor
#6
Rui Liu, Yuan Jun Gao, Wei Jun Jin
Single-crystal X-ray diffraction reveals a series of phosphorescent cocrystals which were assembled by 1,4-diiodotetrafluorobenzene (1,4-DITFB) and either 4,7-dimethyl-1,10-phenanthroline (DMPhe), 4,7-diphenyl-1,10-phenanthroline (DPPhe) or 4,7-dichloro-1,10-phenanthroline (DClPhe) via C-I...N halogen bonding. These cocrystals, labeled (1), (2) and (3), respectively, are phosphorescent and a distinct change in phosphorescent color can be observed from orange-yellow, green to yellow-green, with well defined vibrational band maxima at 587, 520 and 611 nm for (1), (2) and (3)...
April 1, 2017: Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
https://www.readbyqxmd.com/read/28362288/crystallographic-insights-into-the-structural-aspects-of-thioctic-acid-based-halogen-bond-donor-for-the-functionalization-of-gold-nanoparticles
#7
Kavitha Buntara Sanjeeva, Ilaria Tirotta, Vijith Kumar, Francesca Baldelli Bombelli, Giancarlo Terraneo, Pierangelo Metrangolo
The synthesis and self-assembly capabilities of a new halogen-bond donor ligand, 2,3,5,6-tetrafluoro-4-iodophenyl 5-(1,2-dithiolan-3-yl)pentanoate (1), are reported. The crystal structure of ligand (1) and the formation of a cocrystal with 1,2-di(4-pyridyl)ethylene, (1)·(2), both show halogen bonds involving the 4-iodotetrafluorobenzene moiety. Ligand (1), being a self-complementary unit, forms an infinite halogen-bonded chain driven by the S...I synthon, while the cocrystal (1)·(2) self-assembles into a discrete trimeric entity driven by the N...
April 1, 2017: Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
https://www.readbyqxmd.com/read/28362284/cocrystal-assembled-by-1-4-diiodotetrafluorobenzene-and-phenothiazine-based-on-c-i-%C3%AF-n-s-halogen-bond-and-other-assisting-interactions
#8
Hui Wang, Wei Jun Jin
The halogen-bonded cocrystal of 1,4-diiodotetrafluorobenzene (1,4-DITFB) with the butterfly-shape non-planar heterocyclic compound phenothiazine (PHT) was successfully assembled by the conventional solution-based method. X-ray single-crystal diffraction analysis reveals a 3:2 stoichiometric ratio for the cocrystal (1,4-DITFB/PHT), and the cocrystal structure is constructed via C-I...π, C-I...N and C-I...S halogen bonds as well as other assisting interactions (e.g. C-H...F/S hydrogen bond, C-H...H-C and C-F...
April 1, 2017: Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
https://www.readbyqxmd.com/read/28362277/1-3-5-tri-iodoethynyl-2-4-6-trifluorobenzene-halogen-bonded-frameworks-and-nmr-spectroscopic-analysis
#9
Patrick M J Szell, Bulat Gabidullin, David L Bryce
Halogen bonding is the non-covalent interaction between the region of positive electrostatic potential associated with a covalently bonded halogen atom, named the σ-hole, and a Lewis base. Single-crystal X-ray diffraction structures are reported for a series of seven halogen-bonded cocrystals featuring 1,3,5-tris(iodoethynyl)-2,4,6-trifluorobenzene (1) as the halogen-bond donor, and bromide ions (as ammonium or phosphonium salts) as the halogen-bond acceptors: (1)·MePh3PBr, (1)·EtPh3PBr, (1)·acetonyl-Ph3PBr, (1)·Ph4PBr, (1)·[bis(4-fluorophenyl)methyl]triphenylphosphonium bromide, and two new polymorphs of (1)·Et3BuNBr...
April 1, 2017: Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials
https://www.readbyqxmd.com/read/28355489/encapsulation-of-ibuprofen-in-cd-mof-and-related-bioavailability-studies
#10
Karel J Hartlieb, Daniel P Ferris, James M Holcroft, Irawati Kandela, Charlotte L Stern, Majed S Nassar, Youssry Y Botros, J Fraser Stoddart
Although ibuprofen is one of the most widely used nonsteroidal anti-inflammatory drugs (NSAIDs), it exhibits poor solubility in aqueous and physiological environments as a free acid. In order to improve its oral bioavailability and rate of uptake, extensive research into the development of new formulations of ibuprofen has been undertaken, including the use of excipients as well as ibuprofen salts, such as ibuprofen lysinate and ibuprofen, sodium salt. The ultimate goals of these studies are to reduce the time required for maximum uptake of ibuprofen, as this period of time is directly proportional to the rate of onset of analgesic/anti-inflammatory effects, and to increase the half-life of the drug within the body; that is, the duration of action of the effects of the drug...
April 12, 2017: Molecular Pharmaceutics
https://www.readbyqxmd.com/read/28353640/bisarylureas-based-on-1h-pyrazolo-3-4-d-pyrimidine-scaffold-as-novel-pan-raf-inhibitors-with-potent-anti-proliferative-activities-structure-based-design-synthesis-biological-evaluation-and-molecular-modelling-studies
#11
Yu Fu, Yuanyuan Wang, Shanhe Wan, Zhonghuang Li, Guangfa Wang, Jiajie Zhang, Xiaoyun Wu
RAF (Ras activating factor) kinases are important and attractive targets for cancer therapy. With the aim of discovering RAF inhibitors that bind to DFG-out inactive conformation created by the movement of Asp-Phe-Gly (DFG), we conducted structure-based drug design using the X-ray cocrystal structures of BRAF (v-raf murine sarcoma viral oncogene homolog B1), starting from bisarylurea derivative based on 1H-pyrazolo[3,4-d]pyrimidine scaffold 1a. Most of the synthesized compounds showed good to excellent inhibitory activities against BRAF(V600E) kinase, possessed moderate to potent anti-proliferative activities against four tumor cell lines (A375, HT-29, PC-3 and A549) and good selectivity towards cancer cells rather normal cells (Madin-Darby canine kidney, MDCK)...
March 29, 2017: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
https://www.readbyqxmd.com/read/28348241/structure-of-the-mecp2-tblr1-complex-reveals-a-molecular-basis-for-rett-syndrome-and-related-disorders
#12
Valdeko Kruusvee, Matthew J Lyst, Ceitidh Taylor, Žygimantė Tarnauskaitė, Adrian P Bird, Atlanta G Cook
Rett syndrome (RTT) is an X-linked neurological disorder caused by mutations in the methyl-CpG-binding protein 2 (MeCP2) gene. The majority of RTT missense mutations disrupt the interaction of the MeCP2 with DNA or the nuclear receptor corepressor (NCoR)/silencing mediator of retinoic acid and thyroid receptors (SMRT) corepressor complex. Here, we show that the "NCoR/SMRT interaction domain" (NID) of MeCP2 directly contacts transducin beta-like 1 (TBL1) and TBL1 related (TBLR1), two paralogs that are core components of NCoR/SMRT...
April 18, 2017: Proceedings of the National Academy of Sciences of the United States of America
https://www.readbyqxmd.com/read/28344021/pharmaceutical-cocrystals-salts-and-multicomponent-systems-intermolecular-interactions-and-property-based-design
#13
REVIEW
David J Berry, Jonathan W Steed
As small molecule drugs become harder to develop and less cost effective for patient use, efficient strategies for their property improvement become increasingly important to global health initiatives. Improvements in the physical properties of Active Pharmaceutical Ingredients (APIs), without changes in the covalent chemistry, have long been possible through the application of binary component solids. This was first achieved through the use of pharmaceutical salts, within the last 10-15years with cocrystals and more recently coamorphous systems have also been consciously applied to this problem...
March 23, 2017: Advanced Drug Delivery Reviews
https://www.readbyqxmd.com/read/28342786/pharmaceutical-solvates-hydrates-and-amorphous-forms-a-special-emphasis-on-cocrystals
#14
REVIEW
Anne Marie Healy, Zelalem Ayenew Worku, Dinesh Kumar, Atif M Madi
Active pharmaceutical ingredients (APIs) may exist in various solid forms, which can lead to differences in the intermolecular interactions, affecting the internal energy and enthalpy, and the degree of disorder, affecting the entropy. Differences in solid forms often lead to differences in thermodynamic parameters and physicochemical properties for example solubility, dissolution rate, stability and mechanical properties of APIs and excipients. Hence, solid forms of APIs play a vital role in drug discovery and development in the context of optimization of bioavailability, filing intellectual property rights and developing suitable manufacturing methods...
March 22, 2017: Advanced Drug Delivery Reviews
https://www.readbyqxmd.com/read/28326786/solvent-free-mechanosynthesis-of-composition-tunable-cesium-lead-halide-perovskite-quantum-dots
#15
Zhi-Yuan Zhu, Qi-Qi Yang, Lin-Feng Gao, Lei Zhang, An-Ye Shi, Chun-Lin Sun, Qiang Wang, Hao-Li Zhang
A facile and green mechanosynthesis strategy free of solvent and high reaction temperature was developed to fabricate highly emissive cesium lead halide perovskite (CsPbX3) quantum dots (QDs). Their composition can be adjusted conveniently simply through mechanically milling/grinding stoichiometric combinations of raw reagents, thereby introducing a broad luminescence tunability of the product with adjustable wavelength, line width, and photoluminescence quantum yield. Desired CsPbX3 QDs "library" can thus be readily constructed in a way like assembling Lego building blocks...
March 24, 2017: Journal of Physical Chemistry Letters
https://www.readbyqxmd.com/read/28322394/self-assembly-of-magnesium-seamed-hexameric-pyrogallol-4-arene-nanocapsules
#16
Chen Zhang, Rahul S Patil, Tao Li, Charles L Barnes, Jerry L Atwood
The solvothermal synthesis of a metal-seamed hexameric nanocapsule from pyrogallol[4]arenes and magnesium is reported. The unique non-toxic and biocompatible nature of divalent magnesium cations in addition to the large inherent cavities make these nanocapsules promising for potential application in biomedicine. In addition, we show that these nanocapsules can form cocrystals with pyridine molecules through hydrogen bonding, which sheds light to cocrystallization of supramolecular nanocapsules with small pharmaceutics...
March 21, 2017: Chemical Communications: Chem Comm
https://www.readbyqxmd.com/read/28283058/5-end-nicotinamide-adenine-dinucleotide-cap-in-human-cells-promotes-rna-decay-through-dxo-mediated-denadding
#17
Xinfu Jiao, Selom K Doamekpor, Jeremy G Bird, Bryce E Nickels, Liang Tong, Ronald P Hart, Megerditch Kiledjian
Eukaryotic mRNAs generally possess a 5' end N7 methyl guanosine (m(7)G) cap that promotes their translation and stability. However, mammalian mRNAs can also carry a 5' end nicotinamide adenine dinucleotide (NAD(+)) cap that, in contrast to the m(7)G cap, does not support translation but instead promotes mRNA decay. The mammalian and fungal noncanonical DXO/Rai1 decapping enzymes efficiently remove NAD(+) caps, and cocrystal structures of DXO/Rai1 with 3'-NADP(+) illuminate the molecular mechanism for how the "deNADding" reaction produces NAD(+) and 5' phosphate RNA...
March 9, 2017: Cell
https://www.readbyqxmd.com/read/28274662/pharmaceutical-properties-of-two-ethenzamide-gentisic-acid-cocrystal-polymorphs-drug-release-profiles-spectroscopic-studies-and-theoretical-calculations
#18
Agnieszka Sokal, Edyta Pindelska, Lukasz Szeleszczuk, Waclaw Kolodziejski
The aim of this study was to evaluate the stability and solubility of the polymorphic forms of the ethenzamide (ET) - gentisic acid (GA) cocrystals during standard technological processes leading to tablet formation, such as compression and excipient addition. In this work two polymorphic forms of pharmaceutical cocrystals (ETGA) were characterized by (13)C and (15)N solid-state nuclear magnetic resonance and Fourier transformed infrared spectroscopy. Spectroscopic studies were supported by gauge including projector augmented wave (GIPAW) calculations of chemical shielding constants...
March 6, 2017: International Journal of Pharmaceutics
https://www.readbyqxmd.com/read/28259099/in-line-monitoring-of-cocrystallization-process-and-quantification-of-carbamazepine-nicotinamide-cocrystal-using-raman-spectroscopy-and-chemometric-tools
#19
Frederico L F Soares, Renato L Carneiro
A cocrystallization process may involve several molecular species, which are generally solid under ambient conditions. Thus, accurate monitoring of different components that might appear during the reaction is necessary, as well as quantification of the final product. This work reports for the first time the synthesis of carbamazepine-nicotinamide cocrystal in aqueous media with a full conversion. The reactions were monitored by Raman spectroscopy coupled with Multivariate Curve Resolution - Alternating Least Squares, and the quantification of the final product among its coformers was performed using Raman spectroscopy and Partial Least Squares regression...
February 24, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28257022/supramolecular-hydrogen-bonding-patterns-in-1-1-cocrystals-of-5-fluorouracil-with-4-methylbenzoic-acid-and-3-nitrobenzoic-acid
#20
Marimuthu Mohana, Packianathan Thomas Muthiah, Colin D McMillen
The design of a pharmaceutical cocrystal is based on the identification of specific hydrogen-bond donor and acceptor groups in active pharmaceutical ingredients (APIs) in order to choose a `complementary interacting' molecule that can act as an efficient coformer. 5-Fluorouracil (5FU) is a pyrimidine derivative with two N-H donors and C=O acceptors and shows a diversity of hydrogen-bonding motifs. Two 1:1 cocrystals of 5-fluorouracil (5FU), namely 5-fluorouracil-4-methylbenzoic acid (5FU-MBA), C4H3FN2O2·C8H8O2, (I), and 5-fluorouracil-3-nitrobenzoic acid (5FU-NBA), C4H3FN2O2·C7H5NO4, (II), have been prepared and characterized by single-crystal X-ray diffraction...
March 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
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