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Cocrystals

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https://www.readbyqxmd.com/read/28917964/phenazopyridine-phthalimide-nano-cocrystal-release-rate-and-oral-bioavailability-enhancement
#1
Yu Huang, Jin-Mei Li, Zhi-Hui Lai, Jun Wu, Tong-Bu Lu, Jia-Mei Chen
Both cocrystal and nanocrystal technologies have been widely used in the pharmaceutical development for poorly soluble drugs. However, the synergistic effects due to the integration of these two technologies have not been well investigated. The aim of this study is to develop a nano-sized cocrystal of phenazopyridine (PAP) with phthalimide (PI) to enhance the release rate and oral bioavailability of PAP. A PAP-PI nano-cocrystal with particle diameter of 21.4±0.1nm was successfully prepared via a sonochemical approach and characterized by powder X-ray diffraction (PXRD), differential scanning calorimetry (DSC), scanning electron microscopy (SEM) and dynamic light scattering (DLS) analysis...
September 13, 2017: European Journal of Pharmaceutical Sciences
https://www.readbyqxmd.com/read/28884163/identification-of-a-novel-class-of-brd4-inhibitors-by-computational-screening-and-binding-simulations
#2
Bryce K Allen, Saurabh Mehta, Stuart W J Ember, Jin-Yi Zhu, Ernst Schönbrunn, Nagi G Ayad, Stephan C Schürer
Computational screening is a method to prioritize small-molecule compounds based on the structural and biochemical attributes built from ligand and target information. Previously, we have developed a scalable virtual screening workflow to identify novel multitarget kinase/bromodomain inhibitors. In the current study, we identified several novel N-[3-(2-oxo-pyrrolidinyl)phenyl]-benzenesulfonamide derivatives that scored highly in our ensemble docking protocol. We quantified the binding affinity of these compounds for BRD4(BD1) biochemically and generated cocrystal structures, which were deposited in the Protein Data Bank...
August 31, 2017: ACS Omega
https://www.readbyqxmd.com/read/28875033/exploring-the-salt-cocrystal-continuum-with-solid-state-nmr-using-natural-abundance-samples-implications-for-crystal-engineering
#3
Lalit Rajput, Manas Banik, Jayasubba Reddy Yarava, Sumy Joseph, Manoj Kumar Pandey, Yusuke Nishiyama, Gautam R Desiraju
There has been significant recent interest in differentiating multicomponent solid forms, such as salts and cocrystals, and, where appropriate, in determining the position of the proton in the X-H⋯A-YX(-)⋯H-A(+)-Y continuum in these systems, owing to the direct relationship of this property to the clinical, regulatory and legal requirements for an active pharmaceutical ingredient (API). In the present study, solid forms of simple cocrystals/salts were investigated by high-field (700 MHz) solid-state NMR (ssNMR) using samples with naturally abundant (15)N nuclei...
July 1, 2017: IUCrJ
https://www.readbyqxmd.com/read/28872073/supramolecular-architectures-in-the-salt-trimethoprimium-ferrocene-1-carboxylate-and-the-cocrystal-4-amino-5-chloro-2-6-dimethylpyrimidine-ferrocene-1-carboxylic-acid-1-1
#4
Robert Swinton Darious, Packianathan Thomas Muthiah, Franc Perdih
In the salt trimethoprimium ferrocenecarboxylate [systematic name: 2,4-diamino-5-(3,4,5-trimethoxybenzyl)pyrimidin-1-ium ferrocene-1-carboxylate], (C14H19N4O3)[Fe(C5H5)(C6H4O2)], (I), of the antibacterial compound trimethoprim, the carboxylate group interacts with the protonated aminopyrimidine group of trimethoprim via two N-H...O hydrogen bonds, generating a robust R2(2)(8) ring motif (heterosynthon). However, in the cocrystal 4-amino-5-chloro-2,6-dimethylpyrimidine-ferrocene-1-carboxylic acid (1/1), [Fe(C5H5)(C6H5O2)]·C6H8ClN3, (II), the carboxyl-aminopyrimidine interaction [R2(2)(8) motif] is absent...
September 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/28816449/paralog-specificity-determines-subcellular-distribution-action-mechanism-and-anticancer-activity-of-trap1-inhibitors
#5
Hye-Kyung Park, Hanbin Jeong, Eunhwa Ko, Geumwoo Lee, Ji-Eun Lee, Sang Kwang Lee, An-Jung Lee, Jin Young Im, Sung Hu, Seong Heon Kim, Ji Hoon Lee, Changwook Lee, Soosung Kang, Byoung Heon Kang
Although Hsp90 inhibitors can inhibit multiple tumorigenic pathways in cancer cells, their anticancer activity has been disappointingly modest. However, by forcing Hsp90 inhibitors into the mitochondria with mitochondrial delivery vehicles, they were converted into potent drugs targeting the mitochondrial Hsp90 paralog TRAP1. Here, to improve mitochondrial drug accumulation without using the mitochondrial delivery vehicle, we increased freely available drug concentrations in the cytoplasm by reducing the binding of the drugs to the abundant cytoplasmic Hsp90...
August 30, 2017: Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/28811184/experimental-cocrystal-screening-and-solution-based-scale-up-cocrystallization-methods
#6
REVIEW
Maria Malamatari, Steven A Ross, Dennis Douroumis, Sitaram P Velaga
Cocrystals are crystalline single phase materials composed of two or more different molecular and/or ionic compounds generally in a stoichiometric ratio which are neither solvates nor simple salts. If one of the components is an active pharmaceutical ingredient (API), the term pharmaceutical cocrystal is often used. There is a growing interest among drug development scientists in exploring cocrystals, as means to address physicochemical, biopharmaceutical and mechanical properties and expand solid form diversity of the API...
August 12, 2017: Advanced Drug Delivery Reviews
https://www.readbyqxmd.com/read/28808028/immune-evasion-by-a-staphylococcal-inhibitor-of-myeloperoxidase
#7
Nienke W M de Jong, Kasra X Ramyar, Fermin E Guerra, Reindert Nijland, Cindy Fevre, Jovanka M Voyich, Alex J McCarthy, Brandon L Garcia, Kok P M van Kessel, Jos A G van Strijp, Brian V Geisbrecht, Pieter-Jan A Haas
Staphylococcus aureus is highly adapted to its host and has evolved many strategies to resist opsonization and phagocytosis. Even after uptake by neutrophils, S. aureus shows resistance to killing, which suggests the presence of phagosomal immune evasion molecules. With the aid of secretome phage display, we identified a highly conserved protein that specifically binds and inhibits human myeloperoxidase (MPO), a major player in the oxidative defense of neutrophils. We have named this protein "staphylococcal peroxidase inhibitor" (SPIN)...
August 29, 2017: Proceedings of the National Academy of Sciences of the United States of America
https://www.readbyqxmd.com/read/28797789/dry-mechanochemical-synthesis-of-caffeine-oxalic-acid-cocrystals-and-their-evaluation-by-powder-x-ray-diffraction-and-chemometrics
#8
Yuta Otsuka, Akira Ito, Masaki Takeuchi, Hideji Tanaka
We report the effects of dry mechanochemical synthesis conditions on the crystallization of caffeine and oxalic acid 2:1 cocrystal. Caffeine anhydrate (CA) and oxalic acid (OX) dihydrate were grinded at various temperatures, rotation speeds and grinding time. The cocrystal was also synthesized by an organic solvent evaporation method, as a reference. The produced samples were measured by a powder X-ray diffraction (PXRD) analysis. The PXRD spectra suggest that the grinded cocrystal has a lower crystallinity than the evaporated one...
August 7, 2017: Journal of Pharmaceutical Sciences
https://www.readbyqxmd.com/read/28776015/computationally-guided-synthetic-control-over-pore-size-in-isostructural-porous-organic-cages
#9
Anna G Slater, Paul S Reiss, Angeles Pulido, Marc A Little, Daniel L Holden, Linjiang Chen, Samantha Y Chong, Ben M Alston, Rob Clowes, Maciej Haranczyk, Michael E Briggs, Tom Hasell, Graeme M Day, Andrew I Cooper
The physical properties of 3-D porous solids are defined by their molecular geometry. Hence, precise control of pore size, pore shape, and pore connectivity are needed to tailor them for specific applications. However, for porous molecular crystals, the modification of pore size by adding pore-blocking groups can also affect crystal packing in an unpredictable way. This precludes strategies adopted for isoreticular metal-organic frameworks, where addition of a small group, such as a methyl group, does not affect the basic framework topology...
July 26, 2017: ACS Central Science
https://www.readbyqxmd.com/read/28756204/cocrystal-formation-crystal-structure-solubility-and-permeability-studies-for-novel-1-2-4-thiadiazole-derivative-as-a-potent-neuroprotector
#10
Artem O Surov, Tatyana V Volkova, Andrei V Churakov, Alexey N Proshin, Irina V Terekhova, German L Perlovich
The cocrystallization approach has been applied to modify the poor solubility profile of the biologically active 1,2,4-thiadiazole derivative (TDZ). Extensive cocrystal screening with a library of coformers resulted in formation of a new solid form of TDZ with vanillic acid in a 1:1 molar ratio. The cocrystalline phase was identified and characterized by thermal and diffraction analyses including single-crystal X-ray diffraction. The energies of intermolecular interactions in the crystal were calculated by solid-state DFT and PIXEL methods...
July 26, 2017: European Journal of Pharmaceutical Sciences
https://www.readbyqxmd.com/read/28752703/-synthesis-characterization-and-antitumor-activity-of-5-fluorouracil-nicotinamide-cocrystal
#11
W U Min, Liu Xingang, Xue Yu, Chen Qi, H U Xiurong, Zhou Jun, Tang Guping
Objective: To synthesize 5-fluorouracil-nicotinamide (5-FU-NCT) cocrystal and to investigate its physicochemical and biological properties. Methods: The cocrystal of 5-Fu-NCT was prepared through the cooling technology. PXRD, NMR, FTIR and DSC were used to characterize the structure of 5-FU-NCT cocrystal. Solubility was measured by HPLC method. Drug resistant human liver cancer BEL-7402/5-FU cells were treated with 5-FU-NCT cocrystal, the inhibition effect was tested by MTT and HE staining, and cancer cell migration was determined by scratch test...
March 25, 2017: Zhejiang da Xue Xue Bao. Yi Xue Ban, Journal of Zhejiang University. Medical Sciences
https://www.readbyqxmd.com/read/28745406/highly-luminescent-2d-type-slab-crystals-based-on-a-molecular-charge-transfer-complex-as-promising-organic-light-emitting-transistor-materials
#12
Sang Kyu Park, Jin Hong Kim, Tatsuhiko Ohto, Ryo Yamada, Andrew O F Jones, Dong Ryeol Whang, Illhun Cho, Sangyoon Oh, Seung Hwa Hong, Ji Eon Kwon, Jong H Kim, Yoann Olivier, Roland Fischer, Roland Resel, Johannes Gierschner, Hirokazu Tada, Soo Young Park
A new 2:1 donor (D):acceptor (A) mixed-stacked charge-transfer (CT) cocrystal comprising isometrically structured dicyanodistyrylbenzene-based D and A molecules is designed and synthesized. Uniform 2D-type morphology is manifested by the exquisite interplay of intermolecular interactions. In addition to its appealing structural features, unique optoelectronic properties are unveiled. Exceptionally high photoluminescence quantum yield (ΦF ≈ 60%) is realized by non-negligible oscillator strength of the S1 transition, and rigidified 2D-type structure...
July 26, 2017: Advanced Materials
https://www.readbyqxmd.com/read/28731094/assembly-and-dichroism-of-a-four-component-halogen-bonded-metal-organic-cocrystal-salt-solvate-involving-dicyanoaurate-i-acceptors
#13
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
#14
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 14, 2017: Advanced Drug Delivery Reviews
https://www.readbyqxmd.com/read/28710924/identification-of-new-bace1-inhibitors-using-pharmacophore-and-molecular-dynamics-simulations-approach
#15
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
#16
Teresa M Dierks, Timothy M 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 21, 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
#17
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
#18
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
#19
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
#20
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
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