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Pharmaceutical chemistry

Belgin Sever, Kaan Kucukoglu, Hayrunnisa Nadaroglu, Mehlika Dilek Altintop
BACKGROUND: Paraoxonase 1 (PON1) is a paraoxonase, arylesterase and lactonase associated with protection of lipoproteins and cell membranes against oxidative modification. OBJECTIVE: Based on antioxidative properties of PON1 and widely usage of 1,3,4-thiadiazole derivatives in pharmaceutical, agricultural, and materials chemistry, herein we aimed to evaluate PON1 activator potentials of 1,3,4-thiadiazole based compounds. METHOD: 2-[[5-(2,4-Difluoro/dichlorophenylamino)-1,3,4-thiadiazol-2-yl]thio] acetophenone derivatives (1-18), previously synthesized by our research group, were in vitro evaluated for their activator effects on PON1 which was purified using ammonium sulfate precipitation (60-80%) and DEAE-Sephadex anion exchange chromatography...
May 17, 2018: Current Computer-aided Drug Design
Samuel J S Rubin, Nir Qvit
Backbone-cyclized peptides and peptidomimetics integrate the biological activity and pharmacological features necessary for successful research tools and therapeutics. In general, these structures demonstrate improved maintenance of bioactive conformation, stability and cell permeability compared to their linear counterparts, while maintaining support for a variety of side chain chemistries. We explain how backbone cyclization and cycloscan techniques allow scientists to cyclize linear peptides with retained or enhanced biological activity and improved drug-like features...
May 17, 2018: Current Topics in Medicinal Chemistry
Ryo Nitta, Tsuyoshi Imasaki, Eriko Nitta
The recent 'resolution revolution' in structural analyses of cryo-electron microscopy (cryo-EM) has drastically changed the research strategy for structural biology. In addition to X-ray crystallography and nuclear magnetic resonance spectroscopy, cryo-EM has achieved the structural analysis of biological molecules at near-atomic resolution, resulting in the Nobel Prize in Chemistry 2017. The effect of this revolution has spread within the biology and medical science fields affecting everything from basic research to pharmaceutical development by visualizing atomic structure...
May 16, 2018: Microscopy
Andrew Dalke, Jérôme Hert, Christian Kramer
Matched molecular pair analysis (MMPA) enables the automated and systematic compilation of medicinal chemistry rules from compound/property data sets. Here we present mmpdb, an open-source matched molecular pair (MMP) platform to create, compile, store, retrieve, and use MMP rules. mmpdb is suitable for the large data sets typically found in pharmaceutical and agrochemical companies and provides new algorithms for fragment canonicalization and stereochemistry handling. The platform is written in Python and based on the RDKit toolkit...
May 17, 2018: Journal of Chemical Information and Modeling
Luma G Magalhaes, Leonardo L G Ferreira, Adriano D Andricopulo
Cancer is one of the leading causes of death worldwide. With the increase in life expectancy, the number of cancer cases has reached unprecedented levels. In this scenario, the pharmaceutical industry has made significant investments in this therapeutic area. Despite these efforts, cancer drug research remains a remarkably challenging field, and therapeutic innovations have not yet achieved expected clinical results. However, the physiopathology of the disease is now better understood, and the discovery of novel molecular targets has refreshed the expectations of developing improved treatments...
May 14, 2018: Anais da Academia Brasileira de Ciências
Jinyun Dong, Qijing Zhang, Qingqing Meng, Zengtao Wang, Shaoshun Li, Jiahua Cui
Thioflavone derivatives are the thio analogs of the core constituent of the natural product class of flavones. Based on the position and oxidation level of sulfur, they can be divided into three major categories: 4-thioflavones, 1-thioflavones and 1-thioflavones 1,1-dioxide. In recent years, great efforts have been made to develop an approach to thioflavones, especially 1-thioflavones with high functional group compatibility, high yields, low toxicity as well as proceeding under a mild condition, and a variety of synthetic protocols have been developed, the method of choice being dependent on the nature of substrates...
May 15, 2018: Mini Reviews in Medicinal Chemistry
Susanne Wintzheimer, Tim Granath, Maximilian Oppmann, Thomas Kister, Thibaut Thai, Tobias Kraus, Nicolas Vogel, Karl Mandel
Under the right process conditions, nanoparticles can cluster together to form defined particular structures, which can be termed supraparticles. Controlling the size, shape, and morphology of such entities is a central step in various fields of science and technology, ranging from colloid chemistry and soft matter physics to powder technology and pharmaceutical and food sciences. These diverse scientific communities have been investigating formation processes and structure/property relations of such supraparticles under completely different boundary conditions...
May 15, 2018: ACS Nano
Robert E Ziegler, Bimbisar K Desai, Jo-Ann Jee, B Frank Gupton, Thomas D Roper, Timothy F Jamison
Dolutegravir (DTG), an important active pharmaceutical ingredient (API) used in combination therapy for the treatment of HIV, has been synthesized in continuous flow. By adapting the reported GlaxoSmithKline process chemistry batch route for Cabotegravir, DTG was produced in 4.5 h in sequential flow operations from commercially available materials. Key features of the synthesis include rapid manufacturing time for pyridone formation, one-step direct amidation of a functionalized pyridone, and telescoping of multiple steps to avoid isolation of intermediates and enable for greater throughput...
May 14, 2018: Angewandte Chemie
William M Penny, Christopher P Palmer
Understanding how stereochemistry affects interactions with cell membranes is important for effective drug development. Chirality has been shown to greatly effect pharmaceutical distribution and metabolism within the cell. However it has been thought that interactions with, and passive diffusion through, the membrane are not stereochemically selective. Various studies have produced conflicting results regarding whether interactions with lipid bilayers are or can be stereoselective. In the current work, stereoselective interactions between a pair of atropisomers, R-(+)/(S)-(-) 1,1'-Bi-2-naphthol, and sphingomyelin nanodisc bilayers, are demonstrated...
May 10, 2018: Chemistry and Physics of Lipids
Kayla Nemr, Jonas E N Müller, Jeong Chan Joo, Pratish Gawand, Ruhi Choudhary, Burton Mendonca, Shuyi Lu, Xiuyan Yu, Alexander F Yakunin, Radhakrishnan Mahadevan
Microbial processes can produce a wide range of compounds; however, producing complex and long chain hydrocarbons remains a challenge. Aldol condensation offers a direct route to synthesize these challenging chemistries and can be catalyzed by microbes using aldolases. Deoxyribose-5-phosphate aldolase (DERA) condenses aldehydes and/or ketones to β-hydroxyaldehydes, which can be further converted to value-added chemicals such as a precursor to cholesterol-lowering drugs. Here, we implement a short, aldolase-based pathway in Escherichia coli to produce (R)-1,3-BDO from glucose, an essential component of pharmaceutical products and cosmetics...
May 9, 2018: Metabolic Engineering
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May 9, 2018: Angewandte Chemie
Angelo K S Romasanta, Peter van der Sijde, Iina Hellsten, Roderick E Hubbard, Gyorgy M Keseru, Jacqueline van Muijlwijk-Koezen, Iwan J P de Esch
Fragment-based drug discovery (FBDD) is a highly interdisciplinary field, rich in ideas integrated from pharmaceutical sciences, chemistry, biology, and physics, among others. To enrich our understanding of the development of the field, we used bibliometric techniques to analyze 3642 publications in FBDD, complementing accounts by key practitioners. Mapping its core papers, we found the transfer of knowledge from academia to industry. Co-authorship analysis showed that university-industry collaboration has grown over time...
May 5, 2018: Drug Discovery Today
Ramesh Kumar Saini, So Hyun Moon, Young-Soo Keum
Globally, the amount of food processing waste has become a major concern for environmental sustainability. The valorization of these waste materials can solve the problems of its disposal. Notably, the tomato pomace and crustacean processing waste presents enormous opportunities for the extraction of commercially vital carotenoids, lycopene, and astaxanthin, which have diverse applications in the food, feed, pharmaceuticals, and cosmetic industries. Moreover, such waste can generate surplus revenue which can significantly improve the economics of food production and processing...
June 2018: Food Research International
Jun Yao, Pingfan Li, Lin Li, Mei Yang
According to recent research, nanotechnology based on quantum dots (QDs) has been widely applied in the field of bioimaging, drug delivery, and drug analysis. Therefore, it has become one of the major forces driving basic and applied research. The application of nanotechnology in bioimaging has been of concern. Through in vitro labeling, it was found that luminescent QDs possess many properties such as narrow emission, broad UV excitation, bright fluorescence, and high photostability. The QDs also show great potential in whole-body imaging...
May 4, 2018: Acta Biomaterialia
Marlena Gryl, Tomasz Seidler, Joanna Wojnarska, Katarzyna Marta Stadnicka, Irena Matulková, Ivan Němec, Petr Němec
Technological innovation enforces a revolutionized approach towards materials chemistry. In this manuscript a new methodology towards crystal engineering of polar materials for possible applications in linear or non-linear optics, as ferroelectric, pyroelectric or piezoelectric crystals has been presented. The necessity to fulfil several criteria concerning symmetry, electron properties of the building blocks and also mechanical and optical stability was achieved by fusion of pharmaceutical molecule and NLO-phore...
May 7, 2018: Chemistry: a European Journal
Amy E Fraley, David H Sherman
Halogenation is commonly used in medicinal chemistry to improve the potency of pharmaceutical leads. While synthetic methods for halogenation present selectivity and reactivity challenges, halogenases have evolved over time to perform selective reactions under benign conditions. The optimization of halogenation biocatalysts has utilized enzyme evolution and structure-based engineering alongside biotransformation in a variety of systems to generate stable site-selective variants. The recent improvements in halogenase-catalyzed reactions has demonstrated the utility of these biocatalysts for industrial purposes, and their ability to achieve a broad substrate scope implies a synthetic tractability with increasing relevance in medicinal chemistry...
April 30, 2018: Bioorganic & Medicinal Chemistry Letters
Alessio Nocentini, Claudiu T Supuran, Jean-Yves Winum
Benzoxaborole is a versatile boron-heterocyclic scaffold which has found in the last 10 years a broad spectrum of applications in medicinal chemistry, due to its physicochemical and drug-like properties. Use of benzoxaborole moiety in the design of compounds led to the discovery of new classes of anti-bacterial, anti-fungal, anti-protozoal, anti-viral as well as anti-inflammatory agents with interesting drug development perspectives. Areas covered: This article reviews the patent literature as well as chemistry literature during the period 2010-2018 where in several benzoxaborole derivatives with therapeutic options were reported...
May 4, 2018: Expert Opinion on Therapeutic Patents
Liliane Massaad-Massade, Suzan Boutary, Marie Caillaud, Céline Gracia, Beatrice Parola, Soukaina Bel Gnaouiya, Barbara Stella, Silvia Arpicco, Eric Buchy, Didier Desmaêle, Patrick Couvreur, Giorgia Urbinati
The aim of the present study is to take advantage of the unique property of polyisoprenoid chains to adopt a compact molecular conformation and to use these natural and biocompatible lipids as nanocarriers of drugs to deliver siRNA. A new chemical strategy is here applied to conjugate squalene (SQ) and solanesol (SOLA) to siRNA consisting in an activated variant of the azide-alkyne Huisgen cycloaddition also known as copper-free (Cu-free) click chemistry. We conjugated siRNA against TMPRSS2-ERG, a fusion oncogene found in more than 50% of prostate cancers to SQ or SOLA...
May 4, 2018: Bioconjugate Chemistry
Khaled Greish
Khaled Greish speaks to Hannah Makin, Commissioning Editor: Khaled Greish is Associate Professor of Molecular Medicine, and head of the Nano-research unit, at Princes Al-Jawhara Center, Arabian Gulf University, Kingdom of Bahrain. His previous appointments included Senior lecturer of Pharmacology at the University of Otago, New Zealand, and Assistant Professor of Pharmaceutical Chemistry at University of Utah (UT, USA). He has published >70 peer reviewed papers, and ten book chapters in the field of targeted anticancer drug delivery...
May 1, 2018: Therapeutic Delivery
Liang Sun, Jian-Heng Ye, Wen-Jun Zhou, Xin Zeng, Da-Gang Yu
A selective oxy-alkylation of allylamines with unactivated alkyl bromides and CO2 via visible-light-driven palladium catalysis is reported. The commercially available Pd(PPh3 )4 is used as the sole catalyst in this three-component reaction. A variety of tertiary, secondary, and primary alkyl bromides undergo reactions to generate important 2-oxazolidinones in high yields and selectivity. The mild reaction conditions, easy scalability, and facile derivatization of products provide great potential for application in organic synthesis and pharmaceutical chemistry...
May 2, 2018: Organic Letters
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