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https://www.readbyqxmd.com/read/28919707/quantum-mechanics-implementation-in-drug-design-workflows-does-it-really-help
#1
REVIEW
Olayide A Arodola, Mahmoud Es Soliman
The pharmaceutical industry is progressively operating in an era where development costs are constantly under pressure, higher percentages of drugs are demanded, and the drug-discovery process is a trial-and-error run. The profit that flows in with the discovery of new drugs has always been the motivation for the industry to keep up the pace and keep abreast with the endless demand for medicines. The process of finding a molecule that binds to the target protein using in silico tools has made computational chemistry a valuable tool in drug discovery in both academic research and pharmaceutical industry...
2017: Drug Design, Development and Therapy
https://www.readbyqxmd.com/read/28915268/large-scale-cross-species-chemogenomic-platform-proposes-a-new-drug-discovery-strategy-of-veterinary-drug-from-herbal-medicines
#2
Chao Huang, Yang Yang, Xuetong Chen, Chao Wang, Yan Li, Chunli Zheng, Yonghua Wang
Veterinary Herbal Medicine (VHM) is a comprehensive, current, and informative discipline on the utilization of herbs in veterinary practice. Driven by chemistry but progressively directed by pharmacology and the clinical sciences, drug research has contributed more to address the needs for innovative veterinary medicine for curing animal diseases. However, research into veterinary medicine of vegetal origin in the pharmaceutical industry has reduced, owing to questions such as the short of compatibility of traditional natural-product extract libraries with high-throughput screening...
2017: PloS One
https://www.readbyqxmd.com/read/28904627/mechanochemical-synthesis-of-thioureas-ureas-and-guanidines
#3
REVIEW
Vjekoslav Štrukil
In this review, the recent progress in the synthesis of ureas, thioureas and guanidines by solid-state mechanochemical ball milling is highlighted. While the literature is abundant on their preparation in conventional solution environment, it was not until the advent of solvent-free manual grinding using a mortar and pestle and automated ball milling that new synthetic opportunities have opened. The mechanochemical approach not only has enabled the quantitative synthesis of (thio)ureas and guanidines without using bulk solvents and the generation of byproducts, but it has also been established as a means to develop "click-type" chemistry for these classes of compounds and the concept of small molecule desymmetrization...
2017: Beilstein Journal of Organic Chemistry
https://www.readbyqxmd.com/read/28901248/review-on-synthetic-chemistry-and-antibacterial-importance-of-thiazole-derivatives
#4
Ankita Kashyap, Nayana Adhikari, Arpita Das, Anshul Shakya, Surajit Kumar Ghosh, Udaya Pratap Singh, Hans Raj Bhat
The heterocyclic compounds include a vast subject in chemistry and thiazole is one of the leading heterocyclic compounds which have a five-member ring with the molecular formula C3H3NS containing sulphur and nitrogen atoms, occupies an important place in pharmaceutical chemistry. Many natural and synthetic medicinally important compounds contain thiazole as essential moieties with a broad range of therapeutic activities. Diverse modifications of the thiazole ring at various positions led to a variety of novel compounds with a wide spectrum of pharmacological activities such as antibacterial, antioxidant, diuretic, antifungal, antitubercular, anti-inflammatory, anticonvulsant, anti-HIV, antidiabetic, antihypertensive, anti-Alzheimer and anticancer activities...
September 11, 2017: Current Drug Discovery Technologies
https://www.readbyqxmd.com/read/28899507/ziziphus-spinosa-seeds-for-insomnia-a-review-of-chemistry-and-psychopharmacology
#5
REVIEW
Johannah Linda Shergis, Xiaojia Ni, Jerome Sarris, Anthony Lin Zhang, Xinfeng Guo, Charlie C Xue, Chuanjian Lu, Helmut Hugel
BACKGROUND: In Chinese medicine, Ziziphus jujuba Mill. var. spinosa (Bunge) Hu ex H. F. Chou is widely used for the treatment of insomnia. PURPOSE/SECTIONS: This paper summarises the chemistry, psychopharmacology, and compares the pharmaceutical effects of the seeds of Ziziphus jujuba plant, Ziziphus spinosa (ZS) seeds, with benzodiazepines. Whole extracts and constituent compounds have been evaluated in preclinical and clinical studies. CONCLUSIONS: ZS secondary metabolites modulate GABAergic activity and the serotonergic system...
October 15, 2017: Phytomedicine: International Journal of Phytotherapy and Phytopharmacology
https://www.readbyqxmd.com/read/28898054/synthesis-radiolabeling-and-characterization-of-plasma-protein-binding-ligands-potential-tools-for-modulation-of-the-pharmacokinetic-properties-of-radio-pharmaceuticals
#6
Cristina Müller, Renáta Farkas, Francesca Borgna, Raffaella M Schmid, Martina Benešová, Roger Schibli
The development of (radio)pharmaceuticals with favorable pharmacokinetic profiles is crucial for allowing the optimization of the imaging or therapeutic potential and the minimization of undesired side effects. The aim of this study was, therefore, to evaluate and compare three different plasma protein binders (PPB-01, PPB-02, and PPB-03) that are potentially useful in combination with (radio)pharmaceuticals to enhance their half-life in the blood. The entities were functionalized with a 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid (DOTA) chelator via a l-lysine and β-alanine linker moiety using solid-phase peptide chemistry and labeled with (177)Lu (T1/2 = 6...
September 12, 2017: Bioconjugate Chemistry
https://www.readbyqxmd.com/read/28895732/a-new-series-of-succinimido-ferrociphenols-and-related-heterocyclic-species-induce-strong-antiproliferative-effects-especially-against-ovarian-cancer-cells-resistant-to-cisplatin
#7
Pascal Pigeon, Yong Wang, Siden Top, Feten Najlaoui, Maria Concepcion Garcia Alvarez, Jérôme Bignon, Michael James McGlinchey, Gerard Jaouen
Ferrociphenols are known to display anticancer properties by original mechanisms dependent on redox properties and generation of active metabolites such as quinone methides. Recent studies have highlighted the positive impact of oxidative stress on chemosensitivity and prognosis of ovarian cancer patients. Ovarian adenocarcinomas are shown to be an excellent model for defining the impact of selected ferrociphenols as new therapeutic drugs for such cancers. This work describes the syntheses and preliminary mechanistic research of unprecedented multitargeting heterocyclic ferrociphenols bearing either a succinimidyl or phthalimidyl group that show exceptional antiproliferative behavior against epithelial ovarian cancer cells resistant to cisplatin...
September 12, 2017: Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/28891570/n-heterocyclic-carbene-palladium-catalyzed-cascade-annulation-alkynylation-of-2-alkynylanilines-with-terminal-alkynes
#8
Jianxiao Li, Can Li, Lu Ouyang, Chunsheng Li, Wanqing Wu, Huanfeng Jiang
A straightforward and highly effective N-heterocyclic carbene-palladium catalyzed cascade annulation/alkynylation of 2-alkynylanilines with terminal alkynes has been enabled to afford free (NH)-3-alkynylindole derivatives in moderate to good yields. This protocol features mild conditions, broad substrate scope, and high atom- and step-economy. Notably, the resultant 3-alkynylindoles could be conveniently transformed into a variety of functionalized indole scaffolds, thus illustrating their potential applications in synthetic and pharmaceutical chemistry...
September 11, 2017: Organic & Biomolecular Chemistry
https://www.readbyqxmd.com/read/28887452/scalable-carbon-dioxide-electroreduction-coupled-to-carbonylation-chemistry
#9
Mikkel T Jensen, Magnus H Rønne, Anne K Ravn, René W Juhl, Dennis U Nielsen, Xin-Ming Hu, Steen U Pedersen, Kim Daasbjerg, Troels Skrydstrup
Significant efforts have been devoted over the last few years to develop efficient molecular electrocatalysts for the electrochemical reduction of carbon dioxide to carbon monoxide, the latter being an industrially important feedstock for the synthesis of bulk and fine chemicals. Whereas these efforts primarily focus on this formal oxygen abstraction step, there are no reports on the exploitation of the chemistry for scalable applications in carbonylation reactions. Here we describe the design and application of an inexpensive and user-friendly electrochemical set-up combined with the two-chamber technology for performing Pd-catalysed carbonylation reactions including amino- and alkoxycarbonylations, as well as carbonylative Sonogashira and Suzuki couplings with near stoichiometric carbon monoxide...
September 8, 2017: Nature Communications
https://www.readbyqxmd.com/read/28882339/generic-gas-chromatography-flame-ionization-detection-method-for-quantitation-of-volatile-amines-in-pharmaceutical-drugs-and-synthetic-intermediates
#10
Gabriel C Graffius, Brandon M Jocher, Daniel Zewge, Holst M Halsey, Gary Lee, Frank Bernardoni, Xiaodong Bu, Robert Hartman, Erik L Regalado
Volatile amines are among the most frequently used chemicals in organic and pharmaceutical chemistry. Synthetic route optimization often involves the evaluation of several different amines requiring the development and validation of analytical methods for quantitation of residual amine levels. Herein, a simple and fast generic GC-FID method on an Agilent J&W CP-Volamine capillary column (using either He or H2 as the carrier gas) capable of separating over 25 volatile amines and other basic polar species commonly used in pharmaceutical chemistry workflows is described...
August 23, 2017: Journal of Chromatography. A
https://www.readbyqxmd.com/read/28881315/double-track-electrochemical-green-approach-for-simultaneous-dissolution-profiling-of-naproxen-sodium-and-diphenhydramine-hydrochloride
#11
Mostafa A Shehata, Esraa M Fawaz, Mohamed K Abd El-Rahman, Ezzat M Abdel-Moety
Acquisition of the dissolution profiles of more than single active ingredient in a multi-analyte pharmaceutical formulation is a mandatory manufacturing practice that is dominated by utilization of the off-line separation-based chromatographic methods. This contribution adopts a new "Double-Track" approach with the ultimate goal of advancing the in-line potentiometric sensors to their most effective applicability for simultaneous acquisition of the dissolution profiles of two active ingredients in a binary pharmaceutical formulation...
August 31, 2017: Journal of Pharmaceutical and Biomedical Analysis
https://www.readbyqxmd.com/read/28876904/role-of-biocatalysis-in-sustainable-chemistry
#12
Roger A Sheldon, John M Woodley
Based on the principles and metrics of green chemistry and sustainable development, biocatalysis is both a green and sustainable technology. This is largely a result of the spectacular advances in molecular biology and biotechnology achieved in the past two decades. Protein engineering has enabled the optimization of existing enzymes and the invention of entirely new biocatalytic reactions that were previously unknown in Nature. It is now eminently feasible to develop enzymatic transformations to fit predefined parameters, resulting in processes that are truly sustainable by design...
September 6, 2017: Chemical Reviews
https://www.readbyqxmd.com/read/28876065/carbon-monoxide-and-its-controlled-release-therapeutic-application-detection-and-development-of-carbon-monoxide-releasing-molecules-co-rms
#13
Ken Ling, Fang Men, Wei-Ci Wang, Ya-Qun Zhou, Hao-Wen Zhang, Da-Wei Ye
Carbon monoxide (CO) is attracting increasing attention because of its role as a gasotransmitter with cytoprotective and homeostatic properties. Carbon monoxide-releasing molecules (CO-RMs) are spatially and temporally controlled CO releasers that exhibit superior and more effective pharmaceutical traits than gaseous CO because of their chemistry and structure. Experimental and preclinical research in animal models has shown the therapeutic potential of inhaled CO and CO-RMs, and the biological effects of CO and CO-RMs have also been observed in preclinical trials via the genetic modulation of heme oxygenase-1 (HO-1)...
September 6, 2017: Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/28873428/evaluation-of-robenidine-analog-ncl195-as-a-novel-broad-spectrum-antibacterial-agent
#14
Abiodun D Ogunniyi, Manouchehr Khazandi, Andrew J Stevens, Sarah K Sims, Stephen W Page, Sanjay Garg, Henrietta Venter, Andrew Powell, Karen White, Kiro R Petrovski, Geraldine Laven-Law, Eliane G Tótoli, Hérida R Salgado, Hongfei Pi, Geoffrey W Coombs, Dean L Shinabarger, John D Turnidge, James C Paton, Adam McCluskey, Darren J Trott
The spread of multidrug resistance among bacterial pathogens poses a serious threat to public health worldwide. Recent approaches towards combating antimicrobial resistance include repurposing old compounds with known safety and development pathways as new antibacterial classes with novel mechanisms of action. Here we show that an analog of the anticoccidial drug robenidine (4,6-bis(2-((E)-4-methylbenzylidene)hydrazinyl)pyrimidin-2-amine; NCL195) displays potent bactericidal activity against Streptococcus pneumoniae and Staphylococcus aureus by disrupting the cell membrane potential...
2017: PloS One
https://www.readbyqxmd.com/read/28845760/stimuli-responsive-systems-with-diverse-drug-delivery-and-biomedical-applications-recent-updates-and-mechanistic-pathways
#15
Bhupinder Singh, Rajneet Kaur Khurana, Babita Garg, Sumant Saini, Ranjot Kaur
With the advent of "intelligent" polymeric systems, the use of stimuli-responsive in situ gelling systems has been revolutionized. These interesting polymers exist as free-flowing aqueous solutions before administration and undergo a phase transition to form a viscoelastic gel in a physiological environ through various stimuli such as temperature, pH, solvent, biochemical, magnetic, electric, ultrasound, and photo-polymerization. These smart polymers are endowed with numerous merits such as ease of administration, sustained release, reduced frequent administration with improved patient compliance, and targeted and spatial delivery of a drug with reduced frequency of side effects...
2017: Critical Reviews in Therapeutic Drug Carrier Systems
https://www.readbyqxmd.com/read/28845668/toward-orthogonal-preparation-of-sequence-defined-monodisperse-heteromultivalent-glycomacromolecules-on-solid-support-using-staudinger-ligation-and-copper-catalyzed-click-reactions
#16
Tanja Freichel, Svenja Eierhoff, Nicole L Snyder, Laura Hartmann
The investigation of heteromultivalent interactions of complex glycoligands and proteins is critical for understanding important biological processes and developing carbohydrate-based pharmaceutics. Synthetic glycomimetics, derived by mimicking complex glycoligands on a variety of scaffolds, have become important tools for studying the role of carbohydrates in chemistry and biology. In this paper, we report on a new synthetic strategy for the preparation of monodisperse, sequence-defined glycooligomers or so-called precision glycomacromolecules based on solid phase oligomer synthesis and the Staudinger ligation...
September 7, 2017: Journal of Organic Chemistry
https://www.readbyqxmd.com/read/28837769/the-potency-of-diarylamine-radical-trapping-antioxidants-as-inhibitors-of-ferroptosis-underscores-the-role-of-autoxidation-in-the-mechanism-of-cell-death
#17
Ron Shah, Kaitlyn Margison, Derek A Pratt
Two aromatic amines (ferrostatin-1 and liproxstatin-1) were recently identified from high-throughput screening efforts to uncover potent inhibitors of ferroptosis, the necrotic-like cell death induced by inhibition of glutathione peroxidase 4 (GPX4), deletion of the corresponding gpx4 gene, or starvation of GPX4 of its reducing co-substrate, glutathione (GSH). We have since demonstrated that these two aromatic amines are highly effective radical-trapping antioxidants (RTAs) in lipid bilayers, suggesting that they subvert ferroptosis by inhibiting lipid peroxidation (autoxidation) and thus, that this process drives the execution of ferroptosis...
August 24, 2017: ACS Chemical Biology
https://www.readbyqxmd.com/read/28837317/designing-pd-n-heterocyclic-carbene-complexes-for-high-reactivity-and-selectivity-for-cross-coupling-applications
#18
Robert D J Froese, Christopher Lombardi, Matthew Pompeo, Richard P Rucker, Michael G Organ
Over the past decade, the use of Pd-NHC complexes in cross-coupling applications has blossomed, and reactions that were either not previously possible or possible only under very forcing conditions (e.g., > 100 °C, strong base) are now feasible under mild conditions (e.g., room temperature, weak base). Access to tools such as computational chemistry has facilitated a much greater mechanistic understanding of catalytic cycles, which has enabled the design of new NHC ligands and accelerated advances in cross-coupling...
August 24, 2017: Accounts of Chemical Research
https://www.readbyqxmd.com/read/28835133/an-improved-surface-for-enhanced-stem-cell-proliferation-and-osteogenic-differentiation-using-electrospun-composite-plla-p123-scaffold
#19
Gebremariam Birhanu, Hamid Akbari Javar, Ehsan Seyedjafari, Ali Zandi-Karimi, Mehdi Dusti Telgerd
Poly-L-lactic acid (PLLA) nano fibrous scaffolds prepared by electrospinning technology have been used widely in tissue engineering applications. However, PLLA scaffolds are hydrophobic in nature, moreover the fibrous porous structure produced by electrospinning makes the scaffolds even more hydrophobic which generally limits cell attachment and proliferation. Polymer blending is one of the several efforts used so far to enhance hydrophilicity and recognized as an easy cost-effective approach for the manipulation physiochemical properties of polymeric biomaterials...
August 24, 2017: Artificial Cells, Nanomedicine, and Biotechnology
https://www.readbyqxmd.com/read/28828455/drug-delivery-by-supramolecular-design
#20
REVIEW
Matthew J Webber, Robert Langer
The rational design of drug delivery approaches leveraging supramolecular chemistry (i.e., "chemistry beyond the molecule") has garnered significant interest in recent years toward improving therapeutics. By using specific, dynamic, and tunable non-covalent interactions, engineered approaches to drug delivery can be realized. Certain benefits to this approach are molecular-level control of composition, improved routes for incorporating and targeting drugs, and new strategies to create delivery devices that respond to a variety of physiologic indicators...
August 22, 2017: Chemical Society Reviews
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