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https://www.readbyqxmd.com/read/28549334/molecular-insight-into-specific-14-3-3-modulators-inhibitors-and-stabilisers-of-protein-protein-interactions-of-14-3-3
#1
Alwin M Hartman, Anna K H Hirsch
The 14-3-3 protein family is implicated in several diseases and biological processes. Several recent reviews have summarised knowledge on certain aspects of 14-3-3 proteins, ranging from a historic overview to the structure, function and regulation. This review focuses on the structures and molecular recognition of the modulators by the 14-3-3 proteins, and small modifications of certain modulators are proposed where cocrystal structures have been reported. Our analysis opens up possibilities for the optimisation of the reported compounds...
April 24, 2017: European Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/28537728/antimalarial-inhibitors-targeting-serine-hydroxymethyltransferase-shmt-with-in-vivo-efficacy-and-analysis-of-their-binding-mode-based-on-x-ray-cocrystal-structures
#2
Geoffrey Schwertz, Matthias C Witschel, Matthias Rottmann, Roger Bonnert, Ubolsree Leartsakulpanich, Penchit Chitnumsub, Aritsara Jaruwat, Wanwipa Ittarat, Anja Schäfer, Raphael A Aponte, Susan A Charman, Karen L White, Abhijit Kundu, Surajit Sadhukhan, Mel Lloyd, Gail M Freiberg, Myron Srikumaran, Marc Siggel, Adrian Zwyssig, Pimchai Chaiyen, François Diederich
Target-based approaches towards new antimalarial treatments are highly valuable to prevent resistance development. We report several series of pyrazolopyran-based inhibitors targeting the enzyme serine hydroxymethyltransferase (SHMT), designed to improve microsomal metabolic stability and to identify suitable candidates for in vivo efficacy evaluation. The best ligands inhibited Plasmodium falciparum (Pf) and Arabidopsis thaliana (At) SHMT in target assays and PfNF54 strains in cell-based assays with values in the low nanomolar range (3...
May 24, 2017: Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/28535125/preparation-and-characterization-of-adefovir-dipivoxil-stearic-acid-cocrystal-with-enhanced-physicochemical-properties
#3
Jeong-Woong Seo, Kyu-Min Hwang, Sung-Hoon Lee, Dong-Wook Kim, Eun-Seok Park
The objectives of this study were to prepare cocrystal composed of adefovir dipivoxil (AD) and stearic acid (SA) and to investigate the enhanced properties of the cocrystal. The cocrystal was prepared by antisolvent precipitation and characterized by scanning electron microscopy (SEM), Fourier transform infrared spectroscopy (FT-IR), X-ray powder diffraction (XRPD), and differential scanning calorimetry (DSC). The enhanced properties were evaluated by dissolution testing, permeability studies, and powder rheology analysis...
May 23, 2017: Pharmaceutical Development and Technology
https://www.readbyqxmd.com/read/28523729/competition-between-arene-perfluoroarene-and-charge-transfer-interactions-in-organic-light-harvesting-systems
#4
Yanqiu Sun, Yilong Lei, Liangsheng Liao, Wenping Hu
Two typical types of luminescent organic cocrystals comprising pyrene-octafluoronaphthalene (pyrene-OFN) and pyrene-1,2,4,5-tetracyanobezene (pyrene-TCNB) were developed by a simple supramolecular assembly strategy. The cocrystals exhibit distinct optical properties because of their different intermolecular interaction modes; that is, arene-perfluoroarene (AP) and charge-transfer (CT) interactions. Unexpectedly, a pyrene-TCNB system with strong CT interactions was incorporated into a pyrene-OFN host as a robust guest to generate white-light emission (WLE)...
May 19, 2017: Angewandte Chemie
https://www.readbyqxmd.com/read/28512568/acemetacin-cocrystal-structures-by-powder-x-ray-diffraction
#5
Geetha Bolla, Vladimir Chernyshev, Ashwini Nangia
Cocrystals of acemetacin drug (ACM) with nicotinamide (NAM), p-aminobenzoic acid (PABA), valerolactam (VLM) and 2-pyridone (2HP) were prepared by melt crystallization and their X-ray crystal structures determined by high-resolution powder X-ray diffraction. The powerful technique of structure determination from powder data (SDPD) provided details of molecular packing and hydrogen bonding in pharmaceutical cocrystals of acemetacin. ACM-NAM occurs in anhydrate and hydrate forms, whereas the other structures crystallized in a single crystalline form...
May 1, 2017: IUCrJ
https://www.readbyqxmd.com/read/28508533/cocrystal-engineering-creating-two-photon-absorption-property-by-intermolecular-charge-transfer-interactions
#6
Wenping Hu, Lingjie Sun Sun, Weigang Zhu Zhu, Wei Wang Wang, Fangxu Yang Yang, Congcong Zhang Zhang, Shufeng Wang Wang, Xiaotao Zhang Zhang, Rongjin Li, Huanli Dong
A new cocrystal of 4-Styrylpyridine and 1,2,4,5-Tetracyanobenzene has been successfully achieved through supramolecular self-assembly, in which the donor-acceptor interactions as the main self-assembly driving force contribute to the intermolecular charge transfer (ICT). Attractively, interesting two-photon absorption (TPA) properties are generated from the co-crystals which does not find in their individual single components. It is found that the TPA properties are originated from the ICT interactions in the D-A system...
May 15, 2017: Angewandte Chemie
https://www.readbyqxmd.com/read/28502182/isotope-edited-infrared-spectroscopy-for-efficient-discrimination-between-pharmaceutical-salts-and-cocrystals
#7
Kentaro Iwata, Masatoshi Karashima, Yukihiro Ikeda
Isotope-edited infrared spectroscopy using carboxylic acids selectively labeled with 13C is proposed herein for the efficient discrimination of pharmaceutical salts and cocrystals, whereby proton-transfer probe vibrations are highlighted by isotope shifts. This new technique can accurately discriminate even a confusing salt from a cocrystal for the traditional method, highlighting the diagnostic peaks and providing the OH in-plane bending vibrations corresponding to intermolecular hydrogen bonding at the carbonyl oxygens of the cocrystals...
May 14, 2017: Molecular Pharmaceutics
https://www.readbyqxmd.com/read/28492074/inhibiting-the-firefly-bioluminescence-by-chalcones
#8
Huateng Zhang, Jing Su, Yuxin Lin, Haixiu Bai, Jiaxiang Liu, Hui Chen, Lupei Du, Lichuan Gu, Minyong Li
Chalcone refers to an aromatic ketone and an enone that constitutes the central core for various important biological compounds in drug discovery. And the firefly luciferase (Fluc) as the bioluminescent reporter has been widely used in life science research and high-throughput screening (HTS). However, Fluc might suffer from direct inhibition by HTS compounds resulting in the occurrence of "false positives." In the current research, we discovered a series of chalcone compounds as Fluc inhibitors with favorable potency both in vitro and in vivo...
May 11, 2017: Analytical Chemistry
https://www.readbyqxmd.com/read/28484029/polyketide-mimetics-yield-structural-and-mechanistic-insights-into-product-template-domain-function-in-nonreducing-polyketide-synthases
#9
Jesus F Barajas, Gaurav Shakya, Gabriel Moreno, Heriberto Rivera, David R Jackson, Caitlyn L Topper, Anna L Vagstad, James J La Clair, Craig A Townsend, Michael D Burkart, Shiou-Chuan Tsai
Product template (PT) domains from fungal nonreducing polyketide synthases (NR-PKSs) are responsible for controlling the aldol cyclizations of poly-β-ketone intermediates assembled during the catalytic cycle. Our ability to understand the high regioselective control that PT domains exert is hindered by the inaccessibility of intrinsically unstable poly-β-ketones for in vitro studies. We describe here the crystallographic application of "atom replacement" mimetics in which isoxazole rings linked by thioethers mimic the alternating sites of carbonyls in the poly-β-ketone intermediates...
May 8, 2017: Proceedings of the National Academy of Sciences of the United States of America
https://www.readbyqxmd.com/read/28480925/a-melt-castable-energetic-cocrystal
#10
Jonathan C Bennion, Zohaib R Siddiqi, Adam J Matzger
An energetic cocrystal is described between 3,4-diaminofurazan (DAF) and 4-amino-3,5-dinitropyrazole (ADNP). The material is remarkable because interaction between the components leads to melting behavior and melt-state stabilization (absent in ADNP), that allows a melt castable formulation with explosive performance superior to DAF. This provides another potential advantage of cocrystallization for energetic materials.
May 8, 2017: Chemical Communications: Chem Comm
https://www.readbyqxmd.com/read/28463487/structure-based-discovery-of-4-6-methoxy-2-methyl-4-quinolin-4-yl-9h-pyrimido-4-5-b-indol-7-yl-3-5-dimethylisoxazole-cd161-as-a-potent-and-orally-bioavailable-bet-bromodomain-inhibitor
#11
Yujun Zhao, Longchuan Bai, Liu Liu, Donna McEachern, Jeanne A Stuckey, Jennifer L Meagher, Chao-Yie Yang, Xu Ran, Bing Zhou, Yang Hu, Xiaoqin Li, Bo Wen, Ting Zhao, Siwei Li, Duxin Sun, Shaomeng Wang
We have designed and synthesized 9H-pyrimido[4,5-b]indole-containing compounds to obtain potent and orally bioavailable BET inhibitors. By incorporation of an indole or a quinoline moiety to the 9H-pyrimido[4,5-b]indole core, we identified a series of small molecules showing high binding affinities to BET proteins and low nanomolar potencies in inhibition of cell growth in acute leukemia cell lines. One such compound, 4-(6-methoxy-2-methyl-4-(quinolin-4-yl)-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethylisoxazole (31) has excellent microsomal stability and good oral pharmacokinetics in rats and mice...
May 11, 2017: Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/28459525/a-chemical-genetic-approach-to-generate-selective-covalent-inhibitors-of-protein-kinases
#12
Alvin Kung, Marianne Schimpl, Arunika Ekanayake, Ying-Chu Chen, Ross Overman, Chao Zhang
Although a previously developed bump-hole approach has proven powerful in generating specific inhibitors for mapping functions of protein kinases, its application is limited by the intolerance of the large-to-small mutation by certain kinases and the inability to control two kinases separately in the same cells. Herein, we describe the development of an alternative chemical-genetic approach to overcome these limitations. Our approach features the use of an engineered cysteine residue at a particular position as a reactive feature to sensitize a kinase of interest to selective covalent blockade by electrophilic inhibitors and is thus termed the Ele-Cys approach...
May 8, 2017: ACS Chemical Biology
https://www.readbyqxmd.com/read/28456725/is-failure-of-cocrystallization-actually-a-failure-eutectic-formation-in-cocrystal-screening-of-hesperetin
#13
Kunal Chadha, Maninder Karan, Renu Chadha, Yashika Bhalla, Karan Vasisht
Cocrystal screening of hesperetin with certain countermolecules, generated highly soluble non covalent derivatives in the form of eutectics, instead of expected cocrystals. As adhesive forces established by complimentary functional groups on hesperetin and coformers were unable to overcome the stress due to size shape mismatch of component molecules, thus, eutectics were formed. Hesperetin, a polyphenolic antioxidant with potent anticancer and cardioprotective effects has an underdeveloped role in modern therapeutics due to its critically low aqueous solubility resulting in stunted bioavailability...
April 26, 2017: Journal of Pharmaceutical Sciences
https://www.readbyqxmd.com/read/28451328/tuning-excited-state-intramolecular-proton-transfer-esipt-process-and-emission-by-cocrystal-formation-a-combined-experimental-and-theoretical-study
#14
Heyang Lin, Xueping Chang, Dongpeng Yan, Wei-Hai Fang, Ganglong Cui
The formation of two-component molecular cocrystals can lead to the tunable excited state intramolecular proton transfer (ESIPT) process and emission, as first confirmed by both experimental and computational studies.
March 1, 2017: Chemical Science
https://www.readbyqxmd.com/read/28432960/molecular-dynamic-simulations-on-tkx-50-rdx-cocrystal
#15
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
#16
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
#17
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
#18
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
#19
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
#20
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
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