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https://www.readbyqxmd.com/read/28346087/pubchem-bioassay
#1
Yanli Wang, Tiejun Cheng, Stephen H Bryant
High-throughput screening (HTS) is now routinely conducted for drug discovery by both pharmaceutical companies and screening centers at academic institutions and universities. Rapid advance in assay development, robot automation, and computer technology has led to the generation of terabytes of data in screening laboratories. Despite the technology development toward HTS productivity, fewer efforts were devoted to HTS data integration and sharing. As a result, the huge amount of HTS data was rarely made available to the public...
January 1, 2017: SLAS Discov
https://www.readbyqxmd.com/read/28344021/pharmaceutical-cocrystals-salts-and-multicomponent-systems-intermolecular-interactions-and-property-based-design
#2
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/28337855/simple-protein-modification-using-zwitterionic-polymer-to-mitigate-the-bioactivity-loss-of-conjugated-insulin
#3
Jinbing Xie, Yang Lu, Wei Wang, Hui Zhu, Zhigang Wang, Zhiqiang Cao
Polymer-protein conjugation has been extensively explored toward a better protein drug with improved pharmacokinetics. However, a major problem with polymer-protein conjugation is that the polymers drastically reduce the bioactivity of the modified protein. There is no perfect solution to prevent the bioactivity loss, no matter the polymer is conjugated in a non-site specific way, or a more complex site-specific procedure. Here the authors report for the first time that when zwitterionic carboxybetaine polymer (PCB) is conjugated to insulin through simple conventional coupling chemistry...
March 24, 2017: Advanced Healthcare Materials
https://www.readbyqxmd.com/read/28334528/why-prodrugs-and-propesticides-succeed
#4
John E Casida
What are the advantages of bioactivation in optimizing drugs and pesticides? Why are there so many prodrugs and propesticides? These questions are examined here by considering compounds selected on the basis of economic value or market success. The 100 major drugs and 90 major pesticides are divided into ones acting directly and those definitely or possibly requiring bioactivation. Established or candidate prodrugs accounted for 19% of the total drug sales with corresponding values of 20, 37 and 17% for proinsecticides, proherbicides and profungicides...
March 23, 2017: Chemical Research in Toxicology
https://www.readbyqxmd.com/read/28333661/does-your-drug-expertise-include-clinical-pharmaceutics
#5
David W Newton
Whose job is it to protect patients from harm from drug instabilities and incompatibilities and other aspects of clinical pharmaceutics? Pharmacists are better educated via multiple required general and organic chemistry prerequisite and professional curricula medicinal chemistry and pharmaceutics courses. Therefore, no healthcare professional other than pharmacists are nicknamed drug experts or are better formally educated to master drug chemistry in the bottle (i.e., injection stability and compatibility/incompatibility clinical pharmaceutics) as a prerequisite for drug administration to cause safe and effective drug chemistry in the body (i...
May 2016: International Journal of Pharmaceutical Compounding
https://www.readbyqxmd.com/read/28328012/free-fatty-acid-receptor-1-ffar1-as-an-emerging-therapeutic-target-for-type-2-diabetes-mellitus-recent-progress-and-prevailing-challenges
#6
REVIEW
Zheng Li, Xue Xu, Wenlong Huang, Hai Qian
The free fatty acid receptor 1 (FFAR1/GPR40) amplifies glucose-dependent insulin secretion; therefore, it has attracted widespread attention as a promising antidiabetic target. Current clinical proof of concept also indicates that FFAR1 agonists achieve the initially therapeutic endpoint for the treatment of type 2 diabetes mellitus (T2DM) without the hypoglycemic risk. Thus, many pharmaceutical companies and academic institutes are competing to develop FFAR1 agonists. However, several candidates have been discontinued in clinical trials, often without reporting the underlying reasons...
March 22, 2017: Medicinal Research Reviews
https://www.readbyqxmd.com/read/28325143/synthesis-and-characterization-of-a-new-benzo-indole-derivative-with-apoptotic-activity-against-colon-cancer-cells
#7
Fatemeh Hajiaghaalipou, Fadhil Lafta Faraj, Elham Bagheri, Hamid Khaledi, Hapipah Mohd Ali, Nazia Abdul Majid, Mahmood Ameen Abdulla
BACKGROUND: Colorectal cancer is the third most common form of cancer in both men and women around the world. The chemistry and biological study of heterocyclic compounds have been an interesting area for a long time in pharmaceutical and medicinal chemistry. METHODS: A new synthetic compound, 2-(1,1-Dimethyl-1,3-dihydro-benzo[e]indol-2-ylidene)-3-(2-hydroxy-phenylimino)-propionaldehyde, abbreviated as DBID has been synthesized by reaction of 2-(1,1-Dimethyl-1,3-dihydro-benzo[e]indol-2-ylidene)-malonaldehyde with 2-aminophenol...
March 20, 2017: Current Pharmaceutical Design
https://www.readbyqxmd.com/read/28322513/site-of-metabolism-prediction-based-on-ab-initio-derived-atom-representations
#8
Arndt R Finkelmann, Andreas H Göller, Gisbert Schneider
Machine learning models for site of metabolism (SoM) prediction offer the ability to identify metabolic soft spots in low molecular weight drug molecules at low computational cost and enable data-based reactivity prediction. SoM prediction is an atom classification problem. Successful construction of machine learning models requires atom representations that capture the reactivity-determining features of a potential reaction site. We have developed a descriptor scheme that characterizes an atom's steric and electronic environment and its relative location in the molecular structure...
March 21, 2017: ChemMedChem
https://www.readbyqxmd.com/read/28318093/synthesis-of-imidazo-1-2-a-pyridines-c-h-functionalization-in-the-direction-of-c-s-bond-formation
#9
REVIEW
Chitrakar Ravi, Subbarayappa Adimurthy
Imidazo[1,2-a]pyridines play an important role in medicinal chemistry. In spite of very drastic developments on syntheses and functionalization in this area, the use of inexpensive catalysts and mild reaction conditions constitutes an important role in pharmaceutical applications. This account describes our recent efforts on the development of new methods for the synthesis of imidazo[1,2-a]pyridines using readily available starting substrates and catalysts under very mild reaction conditions. In the direction of enhancement of biological activity, we also described the synthesis of functionalized imidazo [1,2-a]pyridine derivatives...
March 20, 2017: Chemical Record: An Official Publication of the Chemical Society of Japan ... [et Al.]
https://www.readbyqxmd.com/read/28314410/enabling-chemistry-technologies-and-parallel-synthesis-accelerators-of-drug-discovery-programmes
#10
A Vasudevan, A R Bogdan, H F Koolman, Y Wang, S W Djuric
There is a pressing need to improve overall productivity in the pharmaceutical industry. Judicious investments in chemistry technologies can have a significant impact on cycle times, cost of goods and probability of technical success. This perspective describes some of these technologies developed and implemented at AbbVie, and their applications to the synthesis of novel scaffolds and to parallel synthesis.
2017: Progress in Medicinal Chemistry
https://www.readbyqxmd.com/read/28301749/sizing-up-protein-ligand-complexes-the-rise-of-structural-mass-spectrometry-approaches-in-the-pharmaceutical-sciences
#11
Joseph D Eschweiler, Richard Kerr, Jessica Rabuck-Gibbons, Brandon T Ruotolo
Capturing the dynamic interplay between proteins and their myriad interaction partners is critically important for advancing our understanding of almost every biochemical process and human disease. The importance of this general area has spawned many measurement methods capable of assaying such protein complexes, and the mass spectrometry-based structural biology methods described in this review form an important part of that analytical arsenal. Here, we survey the basic principles of such measurements, cover recent applications of the technology that have focused on protein-small-molecule complexes, and discuss the bright future awaiting this group of technologies...
March 15, 2017: Annual Review of Analytical Chemistry
https://www.readbyqxmd.com/read/28298102/rotational-spectra-of-two-six-membered-heterocyclic-n-methyl-piperidinol-compounds-conformations-by-oh-rotation-n-methyl-inversion-and-ring-puckering
#12
Javix Thomas, Eric Mariona, Yunjie Xu
Rotational spectra of two nitrogen containing six-membered heterocycles which are commonly used in syntheses of pharmaceuticals, namely, N-methyl-3-piperidinol (NMP3) and N-methyl-4-piperidinol (NMP4), were measured using a broadband chirped pulse and a cavity based Fourier transform microwave spectrometer. The possible conformers due to the OH rotation, N-methyl inversion, and ring puckering were investigated theoretically for these two heterocycles. The substituent position of the hydroxyl group with respective to the N atom in the heterocyclic ring has a strong influence on the preferred conformations...
March 14, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/28292236/microwave-assisted-olefin-metathesis-as-pivotal-step-in-the-synthesis-of-bioactive-compounds
#13
Koffi Sénam Etsè, Alice Ngendera, Nelly Tshibalonza Ntumba, Albert Demonceau, Lionel Delaude, Ileana Dragutan, Valerian Dragutan
Over the last two decades, olefin metathesis has emerged as a new avenue in the design of new routes for the synthesis of natural products and active pharmaceutical ingredients. In many cases, syntheses based on olefin metathesis strategies provide elegant routes in terms of increasing the overall yields, improving the synthesis scope, and decreasing the number of steps. On the other hand, over the last decade, microwave-assisted chemistry has experienced an incredible development, which rapidly opened new vistas in organic synthesis and in homogeneous catalysis...
March 14, 2017: Current Medicinal Chemistry
https://www.readbyqxmd.com/read/28287534/rapid-one-step-enzymatic-synthesis-and-all-aqueous-purification-of-trehalose-analogues
#14
Lisa M Meints, Anne W Poston, Brent F Piligian, Claire D Olson, Katherine S Badger, Peter J Woodruff, Benjamin M Swarts
Chemically modified versions of trehalose, or trehalose analogues, have applications in biology, biotechnology, and pharmaceutical science, among other fields. For instance, trehalose analogues bearing detectable tags have been used to detect Mycobacterium tuberculosis and may have applications as tuberculosis diagnostic imaging agents. Hydrolytically stable versions of trehalose are also being pursued due to their potential for use as non-caloric sweeteners and bioprotective agents. Despite the appeal of this class of compounds for various applications, their potential remains unfulfilled due to the lack of a robust route for their production...
February 17, 2017: Journal of Visualized Experiments: JoVE
https://www.readbyqxmd.com/read/28286189/safety-and-tolerability-of-a-dried-aqueous-spearmint-extract
#15
Joanne A Lasrado, Kristin M Nieman, Brenda A Fonseca, Kristen D Sanoshy, Arianne L Schild, Kelli A Herrlinger
Spearmint (Mentha spicata L.) and spearmint extracts are Generally Recognized as Safe (GRAS) for use as flavoring in beverages, pharmaceuticals, and confectionaries. Studies of spearmint extracts in humans and animals have reported conflicting results with respect to toxicity. Since the chemical composition of these extracts was not reported and the spearmint source material was different, the relevance of these existing data to evaluating the risks associated with ingestion of a dried aqueous spearmint extract standardized to rosmarinic acid is not clear...
March 7, 2017: Regulatory Toxicology and Pharmacology: RTP
https://www.readbyqxmd.com/read/28284869/minimizing-e-factor-in-the-continuous-flow-synthesis-of-diazepam-and-atropine
#16
Anne-Catherine Bédard, Ashley R Longstreet, Joshua Britton, Yuran Wang, Hideki Moriguchi, Robert W Hicklin, William H Green, Timothy F Jamison
Minimizing the waste stream associated with the synthesis of active pharmaceutical ingredients (APIs) and commodity chemicals is of high interest within the chemical industry from an economic and environmental perspective. In exploring solutions to this area, we herein report a highly optimized and environmentally conscious continuous-flow synthesis of two APIs identified as essential medicines by the World Health Organization, namely diazepam and atropine. Notably, these approaches significantly reduced the E-factor of previously published routes through the combination of continuous-flow chemistry techniques, computational calculations and solvent minimization...
February 4, 2017: Bioorganic & Medicinal Chemistry
https://www.readbyqxmd.com/read/28276611/transition-metal-catalyzed-utilization-of-methanol-as-c1-source-in-organic-synthesis
#17
Jagadeesh Rajenahally, Kishore Natte, Helfried Neumann, Matthias Beller
Methanol represents one of the privileged and widespread platform chemicals, which is used in many science sectors such as chemistry, biology, medicine and energy. This essential alcohol serves as common solvent, cost-effective reagent and sustainable feedstock for value-added chemicals, pharmaceuticals and materials. Among different applications, the utilization of methanol as C1 source for the formation of carbon-carbon, carbon-nitrogen and carbon-oxygen bonds continues to be important in organic synthesis and drug discovery...
March 9, 2017: Angewandte Chemie
https://www.readbyqxmd.com/read/28271676/impact-of-endogenous-and-exogenous-interferences-on-clinical-chemistry-parameters-measured-on-blood-gas-analyzers
#18
Caleb V Grieme, Dena R Voss, Scott R Davis, Matthew D Krasowski
BACKGROUND: The prevalence of hemolysis, icterus, and lipemia (HIL) was determined for residual whole blood specimens analyzed for clinical chemistry parameters on blood gas analyzers. The frequency and potential impact of exogenous interference from iodide, salicylate, and thiocyanate (metabolite of sodium nitroprusside) on analysis of whole blood chloride was also assessed. METHODS: Over an approximately two month period at an academic medical center, indices for HIL were determined on Roche cobas c502 analyzers for 1,986 residual whole blood specimens that had been previously analyzed for clinical chemistry parameters on Radiometer ABL90 FLEX blood gas analyzers...
March 1, 2017: Clinical Laboratory
https://www.readbyqxmd.com/read/28271367/optical-surgical-navigation-for-precision-in-tumor-resections
#19
Stefan Harmsen, Nutte Teraphongphom, Michael F Tweedle, James P Basilion, Eben L Rosenthal
Optical imaging methods have significant potential as effective intraoperative tools to visualize tissues, cells, and biochemical events aimed at objective assessment of the tumor margin and guiding the surgeon to adequately resect the tumor while sparing critical tissues. The wide variety of approaches to guide resection, the range of parameters that they detect, and the interdisciplinary nature involving biology, chemistry, engineering, and medicine suggested that there was a need for an organization that could review, discuss, refine, and help prioritize methods to optimize patient care and pharmaceutical and instrument development...
March 7, 2017: Molecular Imaging and Biology: MIB: the Official Publication of the Academy of Molecular Imaging
https://www.readbyqxmd.com/read/28267340/mechanism-of-hydrogen-bonded-complex-formation-between-ibuprofen-and-nanocrystalline-hydroxyapatite
#20
Yulia Ryabenkova, Niten Jadav, Marco Conte, Michael F A Hippler, Nik Reeves-McLaren, Phil D Coates, Peter Twigg, Anant Paradkar
Nanocrystalline hydroxyapatite (nanoHA) is the main hard component of bone and has the potential to be used to promote osseointegration of implants and to treat bone defects. Here, using active pharmaceutical ingredients (APIs) such as ibuprofen, we report on the prospects of combining nanoHA with biologically active compounds to improve the clinical performance of these treatments. In this study, we designed and investigated the possibility of API attachment to the surface of nanoHA crystals via the formation of a hydrogen-bonded complex...
March 16, 2017: Langmuir: the ACS Journal of Surfaces and Colloids
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