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https://www.readbyqxmd.com/read/27894779/chrysin-cocrystals-characterization-and-evaluation
#1
Renu Chadha, Yashika Bhalla, Avdesh Nandan, Kunal Chadha, Maninder Karan
Solvent free mechanochemical approach is utilized to synthesise new cocrystals of chrysin using supramolecular chemistry based upon reliable synthons. Chrysin, a flavone nutraceutical with wide range of beneficial effects has critically low bioavailability on account of its poor aqueous solubility and consequently poor absorption from the gastrointestinal tract. The present study focuses on this critical aspect and has exploited non covalent interactions to prepare its cocrystals with cytosine and thiamine hydrochloride...
November 3, 2016: Journal of Pharmaceutical and Biomedical Analysis
https://www.readbyqxmd.com/read/27885589/organic-cocrystals-new-strategy-for-molecular-collaborative-innovation
#2
REVIEW
Yu Wang, Weigang Zhu, Huanli Dong, Xiaotao Zhang, Rongjin Li, Wenping Hu
Organic cocrystals that are composed of two or more components usually exhibit novel, unpredictable, and even unique properties rather than a simple combination of the properties of their components, such as white-light emission, ambipolar charge transport, nonlinear optics, and ferroelectricity. Since cocrystal engineering represents a novel strategy for synthesizing multifunctional materials, which opens the door for molecular collaborative innovation, it has aroused much attention in recent years. However, as it is also a relatively new research field, it is only in its early stages of development...
December 2016: Topics in Current Chemistry (Journal)
https://www.readbyqxmd.com/read/27811434/hydrogen-bonding-synthons-in-lamotrigine-salts-3-5-diamino-6-2-3-dichlorophenyl-1-2-4-triazin-2-ium-2-2-carboxyphenyl-disulfanyl-benzoate-in-its-monohydrate-and-anhydrous-forms
#3
Eleonora Freire, Griselda Polla, Ricardo Baggio
Lamotrigine is a drug used in the treatment of epilepsy and related convulsive diseases. The drug in its free form is rather inadequate for pharmacological use due to poor absorption by the patient, which limits its bioavailability. On the other hand, the lamotrigine molecule is an excellent hydrogen-bonding agent and this has been exploited intensively in the search for better formulations. The formulation presently commercialized (under the brand name Lamictal) is rather complex and includes a number of anions in addition to the active pharmaceutical ingredient (API)...
November 1, 2016: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/27810770/phosphorescence-of-several-cocrystals-assembled-by-diiodotetrafluorobenzene-and-three-ring-angular-diazaphenanthrenes-via-ci%C3%A2-%C3%A2-%C3%A2-n-halogen-bond
#4
Yuan Jun Gao, Chen Li, Rui Liu, Wei Jun Jin
X-ray single crystal diffraction reveals that a series of cocrystals are assembled by three ring angular diazaphenanthrenes including 1,7-phenanthroline, 4,7-phenanthroline and 1,10-phenanthroline with 1,4-/1,2-diiodotetrafluorobenzenes via C-I···N halogen bonding (XB) as main driving force. Raman shift of the symmetric CI stretching vibration coupling with ring elongation and lateral ring expansion to a lower frequency by 2 to 7cm(-1) for 1,4-DITFB in cocrystals shows the existence of C-I···N halogen bonding...
October 21, 2016: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/27804297/structure-based-design-of-a-covalent-inhibitor-of-the-set-domain-containing-protein-8-setd8-lysine-methyltransferase
#5
Kyle V Butler, Anqi Ma, Wenyu Yu, Fengling Li, Wolfram Tempel, Nicolas Babault, Fabio Pittella-Silva, Jason Shao, Junyi Wang, Minkui Luo, Masoud Vedadi, Peter J Brown, Cheryl H Arrowsmith, Jian Jin
Selective inhibitors of protein lysine methyltransferases, including SET domain-containing protein 8 (SETD8), are highly desired, as only a fraction of these enzymes are associated with high-quality inhibitors. From our previously discovered SETD8 inhibitor, we developed a more potent analog and solved a cocrystal structure, which is the first crystal structure of SETD8 in complex with a small-molecule inhibitor. This cocrystal structure allowed the design of a covalent inhibitor of SETD8 (MS453), which specifically modifies a cysteine residue near the inhibitor binding site, has an IC50 value of 804 nM, reacts with SETD8 with near-quantitative yield, and is selective for SETD8 against 28 other methyltransferases...
November 2, 2016: Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/27789032/improving-biopharmaceutical-properties-of-vinpocetine-through-cocrystallization
#6
Samuel Golob, Miranda Perry, Matteo Lusi, Michele R Chierotti, Iztok Grabnar, Lucia Lassiani, Dario Voinovich, Michael J Zaworotko
Vinpocetine is a poorly water soluble weakly basic drug (pKa = 7.1) used for the treatment of several cerebrovascular and cognitive disorders. Because existing formulations exhibit poor bioavailability and scarce absorption, a dosage form with improved pharmacokinetic properties is highly desirable. Cocrystallization represents a promising approach to generate diverse novel crystal forms and to improve the aqueous solubility and in turn the oral bioavailability. In this article, a novel ionic cocrystal of vinpocetine is described, using boric acid as a coformer, and fully characterized (by means of differential scanning calorimetry, solid-state nuclear magnetic resonance, powder and single-crystal X-ray diffraction, and powder dissolution test)...
October 24, 2016: Journal of Pharmaceutical Sciences
https://www.readbyqxmd.com/read/27779268/n-ho-and-n-hcl-supported-1d-chains-of-heterobimetallic-cu-ii-ni-ii-sn-iv-cocrystals
#7
Susanta Hazra, Ricardo Meyrelles, Adilia Januário Charmier, Patrícia Rijo, M Fátima C Guedes da Silva, Armando J L Pombeiro
The Schiff base H2L(1) [N,N'-ethylenebis(3-methoxysalicylaldimine)] or H2L(2) [N,N'-ethylenebis(3-ethoxysalicylaldimine)] was reacted with MCl2·xH2O and SnCl4·5H2O to afford the supramolecular heterobimetallic systems (H2ED)(2+)·2[ML]·[SnCl6](2-) [M = Cu, L = L(1) (1), L = L(2) (2); M = Ni, L = L(1) (3), L = L(2) (4); ED = 1,2-ethylenediamine], whose structures were established by single crystal X-ray analyses. Each structure includes different entities, viz. a mononuclear [CuL]/[NiL] neutral complex (coformer), a hexachlorostannate dianion [SnCl6](2-), a 1,2-ethylenediammonium dication (H2ED(2+)) and, only in 2 and 4, a methanol molecule...
October 25, 2016: Dalton Transactions: An International Journal of Inorganic Chemistry
https://www.readbyqxmd.com/read/27768314/monomer-oligomer-quasi-racemic-protein-crystallography
#8
Shuai Gao, Man Pan, Yong Zheng, Yichao Huang, Qingyun Zheng, Demeng Sun, Lining Lu, Xiaodan Tan, Xianglong Tan, Huan Lan, Jiaxing Wang, Tian Wang, Jiawei Wang, Lei Liu
Racemic or quasi-racemic crystallography recently emerges as a useful technology for solution of the crystal structures of biomacromolecules. It remains unclear to what extent the biomacromolecules of opposite handedness can differ from each other in racemic or quasi-racemic crystallography. Here we report a finding that monomeric d-ubiquitin (Ub) has propensity to cocrystallize with different dimers, trimers, and even a tetramer of l-Ub. In these cocrystals the unconnected monomeric d-Ubs can self-assemble to form pseudomirror images of different oligomers of l-Ub...
October 21, 2016: Journal of the American Chemical Society
https://www.readbyqxmd.com/read/27759386/discovery-of-potent-pantothenamide-inhibitors-of-staphylococcus-aureus-pantothenate-kinase-through-a-minimal-sar-study-inhibition-is-due-to-trapping-of-the-product
#9
Scott J Hughes, Leanne Barnard, Katayoun Mottaghi, Wolfram Tempel, Tetyana Antoshchenko, Bum Soo Hong, Abdellah Allali-Hassani, David Smil, Masoud Vedadi, Erick Strauss, Hee-Won Park
The potent antistaphylococcal activity of N-substituted pantothenamides (PanAms) has been shown to at least partially be due to the inhibition of Staphylococcus aureus's atypical type II pantothenate kinase (SaPanKII), the first enzyme of coenzyme A biosynthesis. This mechanism of action follows from SaPanKII having a binding mode for PanAms that is distinct from those of other PanKs. To dissect the molecular interactions responsible for PanAm inhibitory activity, we conducted a mini SAR study in tandem with the cocrystallization of SaPanKII with two classic PanAms (N5-Pan and N7-Pan), culminating in the synthesis and characterization of two new PanAms, N-Pip-PanAm and MeO-N5-PanAm...
September 9, 2016: ACS Infectious Diseases
https://www.readbyqxmd.com/read/27759136/quantitative-and-regiocontrolled-cross-photocycloaddition-of-the-anticancer-drug-5-fluorouracil-achieved-in-a-cocrystal
#10
Andrew J E Duncan, Roxanne L Dudovitz, Shawna J Dudovitz, Jelena Stojaković, S V Santhana Mariappan, Leonard R MacGillivray
We describe a [2+2] cross-photocycloaddition of the anticancer drug 5-fluorouracil in the solid state that proceeds regioselectively and in quantitative yield. The photocycloaddition occurs in a cocrystal with trans-2,2'-bis(pyridyl)ethylene.
October 19, 2016: Chemical Communications: Chem Comm
https://www.readbyqxmd.com/read/27758692/pharmaceutical-cocrystal-an-antique-and-multifaceted-approach
#11
Prabhakar Panzade, Giridhar R Shendarkar
Pharmaceutical cocrystal is an emerging approach to tailor physicochemical and mechanical properties of drug substances. Cocrystals are composed of API and pharmaceutically acceptable coformer. It can be used to address the solubility, dissolution, mechanical properties, stability of drugs. This review discusses introduction to cocrystal, preparation and characterization, what USFDA says on cocrystal and role of Hansen solubility parameter to predict cocrystal. The effect of cocrystal on drug properties, dependence of cocrystal solubility on pH, concept of drug-drug cocrystal and aerosil 200 as novel cocrystal former and impact of cocrystal on drug pharmacokinetic has also been presented in this review along with highly selected examples of cocrystals...
October 18, 2016: Current Drug Delivery
https://www.readbyqxmd.com/read/27749053/sulfamide-as-zinc-binding-motif-in-small-molecule-inhibitors-of-activated-thrombin-activatable-fibrinolysis-inhibitor-tafia
#12
Nis Halland, Jörg Czech, Werngard Czechtizky, Andreas Evers, Markus Follmann, Markus Kohlmann, Herman A Schreuder, Christopher Kallus
Previously disclosed TAFIa inhibitors having a urea zinc-binding motif were used as the starting point for the development of a novel class of highly potent inhibitors having a sulfamide zinc-binding motif. High-resolution X-ray cocrystal structures were used to optimize the structures and reveal a highly unusual sulfamide configuration. A selected sulfamide was profiled in vitro and in vivo and displayed a promising ADMET profile.
October 17, 2016: Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/27739616/selective-host-guest-cocrystallization-of-pyridine-functionalized-tetraphenylethylene-with-phthalic-acids-and-multicolor-emission-of-the-cocrystals
#13
Yan-Song Zheng, Hai-Tao Feng, Jun Luo, Jia-Bin Xiong, Wen-Fang Feng, Desuo Yang
Tetraphenylethylene (TPE) and its derivatives are the most typical and most widely studied organic compounds with aggregation-induced emission (AIE) characteristics. Due to their propeller-like structures, V-like clefts exist between the aryl rings, making them promising as host compounds. However, such possibility is seldom explored. Here, we reported for the first time that TPE derivatives (TPE-Pys) bearing two or four pyridine rings at the para-position of the phenyl rings could selectively include triangular (Δ-like) m-phthalic acid from a mixture of o-, m- and p-phthalic acids due to their shape complementary to offer host-guest cocrystals, which showed redder emission than TPE-Pys themselves...
October 14, 2016: Chemistry: a European Journal
https://www.readbyqxmd.com/read/27738412/simultaneous-small-angle-neutron-scattering-and-fourier-transform-infrared-spectroscopic-measurements-on-cocrystals-of-syndiotactic-polystyrene-with-polyethylene-glycol-dimethyl-ethers
#14
Fumitoshi Kaneko, Naoki Seto, Shuma Sato, Aurel Radulescu, Maria Maddalena Schiavone, Jürgen Allgaier, Koichi Ute
Syndiotactic polystyrene (sPS) is a crystalline polymer which has a unique property; it is able to form cocrystals with a wide range of chemical compounds, in which the guest molecules are confined in the vacancies of the host sPS crystalline region. Recently, it has been found that even polyethylene glycol oligomers with a molecular weight of more than several hundreds can be introduced into the sPS crystalline region. It is quite important to know how such a long-chain molecule is stored in the host sPS lattice...
October 1, 2016: Journal of Applied Crystallography
https://www.readbyqxmd.com/read/27723219/uncovering-the-intramolecular-emission-and-tuning-the-nonlinear-optical-properties-of-organic-materials-by-cocrystallization
#15
Weigang Zhu, Lingyun Zhu, Lingjie Sun, Yonggang Zhen, Huanli Dong, Zhixiang Wei, Wenping Hu
The spectroscopic and photophysical properties of organic materials in the solid-state are widely accepted as a result of their molecular packing structure and intermolecular interactions, such as J- and H-aggregation, charge-transfer (CT), excimer and exciplex. However, in this work, we show that Spe-F4 DIB cocrystals (SFCs) surprisingly retain the energy levels of photoluminescence (PL) states of Spe crystals, despite a significantly altered molecular packing structure after cocrystallization. In comparison, Npe-F4 DIB cocrystals (NFCs) with new spectroscopic states display different spectra and photophysical behaviors as compared with those of individual component crystals...
October 10, 2016: Angewandte Chemie
https://www.readbyqxmd.com/read/27711562/incorporating-qm-and-solvation-into-docking-for-applications-to-gpcr-targets
#16
Minsup Kim, Art E Cho
A great number of GPCR crystal structures have been solved in recent years, enabling GPCR-targeted drug discovery using structure-based approaches such as docking. GPCRs generally have wide and open entrances to the binding sites, which render the binding sites readily accessible to solvent. GPCRs are also populated with hydrophilic residues in the extracellular regions. Thus, including solvent and polarization effects can be important for accurate GPCR docking. To test this hypothesis, a new docking protocol which incorporates quantum mechanical/molecular mechanical (QM/MM) calculations along with an implicit solvent model is developed...
October 12, 2016: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/27711455/crystal-engineering-of-a-zwitterionic-drug-to-neutral-cocrystals-a-general-solution-for-floxacins
#17
Anilkumar Gunnam, Kuthuru Suresh, Ramesh Ganduri, Ashwini Nangia
The transformation of zwitterionic Sparfloxacin (SPX) to the neutral form is achieved by cocrystallization. Neutral forms of drugs are important for higher membrane permeability, while zwitterions are more soluble in water. The twin advantages of higher solubility/dissolution rate and good stability of neutral SPX are achieved in a molecular cocrystal compared to its zwitterionic SPX hydrate. The amine-phenol supramolecular synthon drives cocrystal formation, with the paraben ester acting as a "proton migrator" for the ionic to neutral transformation...
October 18, 2016: Chemical Communications: Chem Comm
https://www.readbyqxmd.com/read/27711418/from-intermolecular-interactions-to-structures-and-properties-of-a-novel-cocrystal-explosive-a-first-principles-study
#18
Lei Zhang, Ji-Zhou Wu, Sheng-Li Jiang, Yi Yu, Jun Chen
By employing a first-principles method, we conducted a thorough study on a novel cocrystal explosive 1 : 1 NTO : TZTN and gained insight into the interaction-structure-property interrelationship. Mulliken bond orders, Hirshfeld surfaces, intermolecular binding energies, packing coefficients, and oxygen balance were calculated to analyze the intermolecular interactions and structures of the cocrystal explosive. The cocrystallization of NTO and TZTN molecules enhances the intermolecular binding force, which drives the synthesis of the cocrystal...
September 29, 2016: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/27703122/cocrystals-of-1-4-diethynylbenzene-with-1-3-diacetylbenzene-and-benzene-1-4-dicarbaldehyde-exhibiting-strong-nonconventional-alkyne-carbonyl-c-h-o-hydrogen-bonds-between-the-components
#19
Eric Bosch
Weak interactions between organic molecules are important in solid-state structures where the sum of the weaker interactions support the overall three-dimensional crystal structure. The sp-C-H...N hydrogen-bonding interaction is strong enough to promote the deliberate cocrystallization of a series of diynes with a series of dipyridines. It is also possible that a similar series of cocrystals could be formed between molecules containing a terminal alkyne and molecules which contain carbonyl O atoms as the potential hydrogen-bond acceptor...
October 1, 2016: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/27703117/the-hydrogen-bonded-complex-bis-tert-butylammonium-2-6-dichlorophenolate-2-4-dichlorophenol-2-4-dichlorophenolate-tetrahydrofuran-disolvate-containing-a-chiral-r5-3-10-hydrogen-bonded-ring-as-a-supramolecular-synthon
#20
Xiao Qing Cai, Bei Tian, Jian Nan Zhang, Zhi Min Jin
A fixed hydrogen-bonding motif with a high probability of occurring when appropriate functional groups are involved is described as a `supramolecular hydrogen-bonding synthon'. The identification of these synthons may enable the prediction of accurate crystal structures. The rare chiral hydrogen-bonding motif R5(3)(10) was observed previously in a cocrystal of 2,4,6-trichlorophenol, 2,4-dichlorophenol and dicyclohexylamine. In the title solvated salt, 2C4H12N(+)·C6H3Cl2O(-)·(C6H3Cl2O(-)·C6H4Cl2O)·2C4H8O, five components, namely two tert-butylammonium cations, one 2,4-dichlorophenol molecule, one 2,4-dichlorophenolate anion and one 2,6-dichlorophenolate anion, are bound by N-H...
October 1, 2016: Acta Crystallographica. Section C, Structural Chemistry
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