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Cocrystals

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https://www.readbyqxmd.com/read/28214603/the-impact-of-reduced-gastric-acid-secretion-on-dissolution-of-salts-of-weak-bases-in-the-fasted-upper-gastrointestinal-lumen-data-in-biorelevant-media-and-in-human-aspirates
#1
Chara Litou, Maria Vertzoni, Wei Xu, Filippos Kesisoglou, Christos Reppas
PURPOSE: To propose media for simulating the intragastric environment under reduced gastric acid secretion in the fasted state at three levels of simulation of the gastric environment and evaluate their usefulness in evaluating the intragastric dissolution of salts of weak bases. To evaluate the importance of bicarbonate buffer in biorelevant in vitro dissolution testing when using Level II biorelevant media simulating the environment in the fasted upper small intestine, regardless of gastric acid secretions...
February 15, 2017: European Journal of Pharmaceutics and Biopharmaceutics
https://www.readbyqxmd.com/read/28213313/structural-investigation-of-the-cocrystal-formed-between-5-fluorocytosine-and-fumaric-acid-based-on-vibrational-spectroscopic-technique
#2
Yong Du, Qiang Cai, Jiadan Xue, Qi Zhang, Dan Qin
The vibrational spectra of 5-fluorocytosine, fumaric acid and their cocrystal were measured using terahertz time-domain spectroscopy (THz-TDS) and Raman spectroscopy at room temperature. Experimental THz results show that the cocrystal has distinct fingerprint spectra in terahertz region. The absorption peaks observed in the terahertz spectra of the cocrystal were at 0.61 and 0.91THz. These are quite different from corresponding raw starting materials. Raman spectra also show similar results about differences between the cocrystal and corresponding raw starting materials...
February 7, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28197309/structure-guided-design-of-novel-potent-and-selective-macrocyclic-plasma-kallikrein-inhibitors
#3
Zhe Li, James Partridge, Abel Silva-Garcia, Peter Rademacher, Andreas Betz, Qing Xu, Hing Sham, Yunjin Hu, Yuqing Shan, Bin Liu, Ying Zhang, Haijuan Shi, Qiong Xu, Xubo Ma, Li Zhang
A series of macrocyclic analogues were designed and synthesized based on the cocrystal structure of small molecule plasma kallikrein (pKal) inhibitor, 2, with the pKal protease domain. This led to the discovery of a potent macrocyclic pKal inhibitor 29, with an IC50 of 2 nM for one olefinic isomer and 42.3 nM for the other olefinic isomer.
February 9, 2017: ACS Medicinal Chemistry Letters
https://www.readbyqxmd.com/read/28186461/aceclofenac-cocrystal-nanoliposomes-for-rheumatoid-arthritis-with-better-dermatokinetic-attributes-a-preclinical-study
#4
Gajanand Sharma, Mandeep Kaur Saini, Kanika Thakur, Namarta Kapil, Neeraj Kumar Garg, Kaisar Raza, Vijay G Goni, Anil Pareek, Om Prakash Katare
AIM: The aim of present research was to complex aceclofenac with lysine (LYS) and the developed aceclofenac-LYS cocrystal was encapsulated in lipid bilayers of liposomes by employing dual carrier approach for the treatment of pain-related disorders in rheumatoid arthritis (RA). MATERIALS & METHODS: The developed carriers were characterized for particle size, drug release, ex vivo and in vivo studies, dermatokinetic modeling, complete freund's adjuvant (CFA)-induced RA rat model, radiant heat tail-flick method, formalin-induced paw-licking model, paw edema model and xylene-induced ear edema model in mice...
February 10, 2017: Nanomedicine
https://www.readbyqxmd.com/read/28186410/cocrystal-of-ti4-and-ti6-clusters-with-enhanced-photochemical-properties
#5
Jian-Fang Wang, Wei-Hui Fang, Dong-Sheng Li, Lei Zhang, Jian Zhang
Herein we report the construction of a supramolecular cocrystal {Ti4 + Ti6} through the combination of isolated {Ti4} and {Ti6} clusters. Moreover, the combined {Ti4 + Ti6} complex presents better solar-driven photocatalytic dye degradation activity than the individual {Ti4} and {Ti6} compounds.
February 10, 2017: Inorganic Chemistry
https://www.readbyqxmd.com/read/28135087/discovery-of-potent-and-selective-inhibitors-for-g9a-like-protein-glp-lysine-methyltransferase
#6
Yan Xiong, Fengling Li, Nicolas Babault, Aiping Dong, Hong Zeng, Hong Wu, Xin Chen, Cheryl H Arrowsmith, Peter J Brown, Jing Liu, Masoud Vedadi, Jian Jin
G9a-like protein (GLP) and G9a are highly homologous protein lysine methyltransferases (PKMTs) sharing approximately 80% sequence identity in their catalytic domains. GLP and G9a form a heterodimer complex and catalyze mono- and dimethylation of histone H3 lysine 9 and nonhistone substrates. Although they are closely related, GLP and G9a possess distinct physiological and pathophysiological functions. Thus, GLP or G9a selective small-molecule inhibitors are useful tools to dissect their distinct biological functions...
February 14, 2017: Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/28134976/multicomponent-solid-forms-of-felodipine-preparation-characterisation-physicochemical-and-in-vivo-studies
#7
Renu Chadha, Mohit Sharma, Jamshed Haneef
OBJECTIVES: This study aimed to improve biopharmaceutical parameters of the poorly soluble antihypertensive drug, felodipine, by preparing multicomponent solid forms using three coformers, viz. imidazole, nicotinamide and malonic acid. METHODS: The multicomponent solid forms were prepared by mechanochemical synthesis and characterised by various analytical techniques. These solid forms were further assessed for their physicochemical parameters. Pharmacokinetic and in-vivo antihypertensive activity was performed in rats...
March 2017: Journal of Pharmacy and Pharmacology
https://www.readbyqxmd.com/read/28101724/drug-drug-multicomponent-solid-forms-cocrystal-coamorphous-and-eutectic-of-three-poorly-soluble-antihypertensive-drugs-using-mechanochemical-approach
#8
Jamshed Haneef, Renu Chadha
The present study deals with the application of mechanochemical approach for the preparation of drug-drug multicomponent solid forms of three poorly soluble antihypertensive drugs (telmisartan, irbesartan and hydrochlorothiazide) using atenolol as a coformer. The resultant solid forms comprise of cocrystal (telmisartan-atenolol), coamorphous (irbesartan-atenolol) and eutectic (hydrochlorothiazide-atenolol). The study emphasizes that solid-state transformation of drug molecules into new forms is a result of the change in structural patterns, diminishing of dimers and creating new facile hydrogen bonding network based on structural resemblance...
January 18, 2017: AAPS PharmSciTech
https://www.readbyqxmd.com/read/28101455/pharmaceutical-cocrystals-regulatory-and-strategic-aspects-design-and-development
#9
REVIEW
Dipak Dilip Gadade, Sanjay Sudhakar Pekamwar
Cocrystal is a concept of the supramolecular chemistry which is gaining the extensive interest of researchers from pharmaceutical and chemical sciences and of drug regulatory agencies. The prominent reason of which is its ability to modify physicochemical properties of active pharmaceutical ingredients. During the development of the pharmaceutical product, formulators have to optimize the physicochemical properties of active pharmaceutical ingredients. Pharmaceutical cocrystals can be employed to improve vital physicochemical characteristics of a drug, including solubility, dissolution, bioavailability and stability of pharmaceutical compounds while maintaining its therapeutic activity...
December 2016: Advanced Pharmaceutical Bulletin
https://www.readbyqxmd.com/read/28094368/tris-s-s-dioxide-trithiasumanene-strong-fluorescence-and-cocrystal-with-1-2-6-7-10-11-hexabutoxytriphenylene
#10
Xueqing Hou, Yongtao Zhu, Yunke Qin, Lichuan Chen, Xuexiang Li, Hao-Li Zhang, Wei Xu, Daoben Zhu, Xiangfeng Shao
Thiophene rings in trithiasumanene (1) are oxidized regioselectively to form tris(S,S-dioxide)-trithiasumanene (3). Compound 3 displays strong indigo fluorescence in both solution and the solid state, and forms a 1 : 1 cocrystal with HBT to give a yellow emission in crystalline form.
January 17, 2017: Chemical Communications: Chem Comm
https://www.readbyqxmd.com/read/28092854/biopharmaceutical-characterization-of-praziquantel-cocrystals-and-cyclodextrin-complexes-prepared-by-grinding
#11
Martina Cugovčan, Jasna Jablan, Jasmina Lovrić, Dominik Cinčić, Nives Galić, Mario Jug
Mechanochemical activation using several different co-grinding additives was applied as a green chemistry approach to improve physiochemical and biopharmaceutical properties of praziquantel (PZQ). Liquid assisted grinding with an equimolar amount of citric acid (CA), malic acid (MA), salicylic acid (SA) and tartaric acid (TA) gained in cocrystal formation, which all showed pH-dependent solubility and dissolution rate. However, the most soluble cocrystal of PZQ with MA was chemically unstable, as seen during the stability testing...
January 10, 2017: Journal of Pharmaceutical and Biomedical Analysis
https://www.readbyqxmd.com/read/28091889/theoretical-insights-into-the-effects-of-molar-ratios-on-stabilities-mechanical-properties-and-detonation-performance-of-cl-20-hmx-cocrystal-explosives-by-molecular-dynamics-simulation
#12
Gui-Yun Hang, Wen-Li Yu, Tao Wang, Jin-Tao Wang, Zhen Li
To research and estimate the effects of molar ratios on structures, stabilities, mechanical properties, and detonation properties of CL-20/HMX cocrystal explosive, the CL-20/HMX cocrystal explosive models with different molar ratios were established in Materials Studio (MS). The crystal parameters, structures, stabilities, mechanical properties, and some detonation parameters of different cocrystal explosives were obtained and compared. The molecular dynamics (MD) simulation results illustrate that the molar ratios of CL-20/HMX have a direct influence on the comprehensive performance of cocrystal explosive...
January 2017: Journal of Molecular Modeling
https://www.readbyqxmd.com/read/28070074/raman-spectroscopy-of-pharmaceutical-cocrystals-in-nanosized-pores-of-mesoporous-silica
#13
Ryuichi Ohta, Yuko Ueno, Katsuhiro Ajito
The Raman spectroscopy of pharmaceutical cocrystals based on caffeine and oxalic acid in nanosized pores of mesoporous silica has been demonstrated at various molar amounts. The Raman peak shifts of caffeine molecules express the existence of pharmaceutical cocrystals in mesoporous silica. The molar amount dependence of the peak shifts describes that caffeine and oxalic acid cocrystallized on the surface of the nanosized pores and piled up layer by layer. This is the first report that shows the Raman spectroscopy is a powerful tool to observe the synthesis of pharmaceutical cocrystals incorporated in the nanosized pores of mesoporous silica...
2017: Analytical Sciences: the International Journal of the Japan Society for Analytical Chemistry
https://www.readbyqxmd.com/read/28035627/supramolecular-cocrystals-of-gliclazide-synthesis-characterization-and-evaluation
#14
Renu Chadha, Dimpy Rani, Parnika Goyal
PURPOSE: To prepare the supramolecular cocrystals of gliclazide (GL, a BCS class II drug molecule) via mechanochemical route, with the goal of improving physicochemical and biopharmaceutical properties. METHODS: Two cocrystals of GL with GRAS status coformers, sebacic acid (GL-SB; 1:1) and α-hydroxyacetic acid (GL-HA; 1:1) were screened out using liquid assisted grinding. The prepared cocrystals were characterized using thermal and analytical techniques followed by evaluation of antidiabetic activity and pharmacokinetic parameters...
December 29, 2016: Pharmaceutical Research
https://www.readbyqxmd.com/read/28035097/new-1-1-and-2-1-salts-in-the-dl-norvaline-maleic-acid-system-as-an-example-of-assembling-various-crystal-structures-from-similar-supramolecular-building-blocks
#15
Sergey G Arkhipov, Evgeniy A Losev, Elena V Boldyreva
Molecular salts and cocrystals of amino acids have potential applications as molecular materials with nonlinear optical, ferroelectric, piezoelectric, and other various target physical properties. The wide choice of amino acids and coformers makes it possible to design various crystal structures. The amino acid-maleic acid system provides a perfect example of a rich variety of crystal structures with different stoichiometries, symmetries and packing motifs built from the molecular building blocks, which are either exactly the same, or differ merely by protonation or as optical isomers...
January 1, 2017: Acta Crystallographica. Section C, Structural Chemistry
https://www.readbyqxmd.com/read/28011126/drug-drug-cocrystals-of-antituberculous-4-aminosalicylic-acid-screening-crystal-structures-thermochemical-and-solubility-studies
#16
Ksenia V Drozd, Alex N Manin, Andrei V Churakov, German L Perlovich
Experimental multistage cocrystal screening of the antituberculous drug 4-aminosalicylic acid (PASA) has been conducted with a number of coformers (pyrazinamide (PYR), nicotinamide (NAM), isonicotinamide (iNAM), isoniazid (INH), caffeine (CAF) and theophylline (TPH)). The crystal structures of 4-aminosalicylic acid cocrystals with isonicotinamide ([PASA+iNAM] (2:1)) and methanol solvate with caffeine ([PASA+CAF+MeOH] (1:1:1)) have been determined by single X-ray diffraction experiments. For the first time for PASA cocrystals it has been found that the structural unit of the [PASA+iNAM] cocrystal (2:1) is formed by 2 types of heterosynthons: acid-pyridine and acid-amide...
March 1, 2017: European Journal of Pharmaceutical Sciences
https://www.readbyqxmd.com/read/28002967/discovery-of-1s-2r-3s-4s-5r-6r-2-amino-3-3-4-difluorophenyl-sulfanylmethyl-4-hydroxy-bicyclo-3-1-0-hexane-2-6-dicarboxylic-acid-hydrochloride-ly3020371%C3%A2-hcl-a-potent-metabotropic-glutamate-2-3-receptor-antagonist-with-antidepressant-like-activity
#17
Mark D Chappell, Renhua Li, Stephon C Smith, Bruce A Dressman, Eric G Tromiczak, Allie E Tripp, Maria-Jesus Blanco, Tatiana Vetman, Steven J Quimby, James Matt, Thomas C Britton, Adam M Fivush, Jeffrey M Schkeryantz, Daniel Mayhugh, Jon A Erickson, Mark G Bures, Carlos Jaramillo, Mercedes Carpintero, José Eugenio de Diego, Mario Barberis, Susana Garcia-Cerrada, José F Soriano, Stephen Antonysamy, Shane Atwell, Iain MacEwan, Bradley Condon, Christine Sougias, Jing Wang, Aiping Zhang, Kris Conners, Chris Groshong, Stephen R Wasserman, John W Koss, Jeffrey M Witkin, Xia Li, Carl Overshiner, Keith A Wafford, Wesley Seidel, Xu-Shan Wang, Beverly A Heinz, Steven Swanson, John T Catlow, David W Bedwell, James A Monn, Charles H Mitch, Paul L Ornstein
As part of our ongoing efforts to identify novel ligands for the metabotropic glutamate 2 and 3 (mGlu2/3) receptors, we have incorporated substitution at the C3 and C4 positions of the (1S,2R,5R,6R)-2-amino-bicyclo[3.1.0]hexane-2,6-dicarboxylic acid scaffold to generate mGlu2/3 antagonists. Exploration of this structure-activity relationship (SAR) led to the identification of (1S,2R,3S,4S,5R,6R)-2-amino-3-[(3,4-difluorophenyl)sulfanylmethyl]-4-hydroxy-bicyclo[3.1.0]hexane-2,6-dicarboxylic acid hydrochloride (LY3020371·HCl, 19f), a potent, selective, and maximally efficacious mGlu2/3 antagonist...
December 22, 2016: Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/28001399/the-discovery-and-hit-to-lead-optimization-of-tricyclic-sulfonamides-as-potent-and-efficacious-potentiators-of-glycine-receptors
#18
Howard Bregman, Jeffrey R Simard, Kristin L Andrews, Shawn Ayube, Hao Chen, Hakan Gunaydin, Angel Guzman-Perez, Jiali Hu, Liyue Huang, Xin Huang, Paul H Krolikowski, Sonya G Lehto, Richard T Lewis, Klaus Michelsen, Pamela Pegman, Matthew H Plant, Paul L Shaffer, Yohannes Teffera, Shuyan Yi, Maosheng Zhang, Jacinthe Gingras, Erin F DiMauro
Current pain therapeutics suffer from undesirable psychotropic and sedative side effects, as well as abuse potential. Glycine receptors (GlyRs) are inhibitory ligand-gated ion channels expressed in nerves of the spinal dorsal horn, where their activation is believed to reduce transmission of painful stimuli. Herein, we describe the identification and hit-to-lead optimization of a novel class of tricyclic sulfonamides as allosteric GlyR potentiators. Initial optimization of high-throughput screening (HTS) hit 1 led to the identification of 3, which demonstrated ex vivo potentiation of glycine-activated current in mouse dorsal horn neurons from spinal cord slices...
February 9, 2017: Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/27998080/structure-of-the-lasso-peptide-isopeptidase-identifies-a-topology-for-processing-threaded-substrates
#19
Jonathan R Chekan, Joseph D Koos, Chuhan Zong, Mikhail O Maksimov, A James Link, Satish K Nair
Lasso peptides are a class of bioactive ribosomally synthesized and post-translationally modified peptides (RiPPs), with a threaded knot structure that is formed by an isopeptide bond attaching the N-terminus of the peptide to a side chain carboxylate. Some lasso peptide biosynthetic clusters harbor an enzyme that specifically hydrolyzes the isopeptide bond to yield the linear peptide. We describe here the 2.4 Å resolution structure of a lasso peptide isopeptidase revealing a topologically novel didomain architecture consisting of an open β-propeller appended to an α/β hydrolase domain...
December 21, 2016: Journal of the American Chemical Society
https://www.readbyqxmd.com/read/27986291/mechanisms-for-improved-hygroscopicity-of-l-arginine-valproate-revealed-by-x-ray-single-crystal-structure-analysis
#20
Masataka Ito, Kaori Nambu, Aya Sakon, Hidehiro Uekusa, Etsuo Yonemochi, Shuji Noguchi, Katsuhide Terada
Valproic acid is widely used as an antiepileptic agent. Valproic acid is in liquid phase while sodium valproate is in solid phase at room temperature. Sodium valproate is hard to manufacture because of its hygroscopic and deliquescent properties. To improve these, cocrystal and salt screening for valproic acid was employed in this study. Two solid salt forms, l-arginine valproate and l-lysine valproate, were obtained and characterized. By using dynamic vapor sorption method, the critical relative humidity of sodium valproate, l-arginine valproate, and l-lysine valproate were measured...
December 13, 2016: Journal of Pharmaceutical Sciences
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