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Medicinal chemistry

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https://www.readbyqxmd.com/read/29776457/a-new-green-method-for-the-quantitative-analysis-of-enrofloxacin-by-fourier-transform-infrared-spectroscopy
#1
Camila Tavares Rebouças, Ana Carolina Kogawa, Hérida Regina Nunes Salgado
Background: A green analytical chemistry method was developed for quantification of enrofloxacin in tablets. The drug, a second-generation fluoroquinolone, was first introduced in veterinary medicine for the treatment of various bacterial species. Objective: This study proposed to develop, validate, and apply a reliable, low-cost, fast, and simple IR spectroscopy method for quantitative routine determination of enrofloxacin in tablets. Methods: The method was completely validated according to the International Conference on Harmonisation guidelines, showing accuracy, precision, selectivity, robustness, and linearity...
May 18, 2018: Journal of AOAC International
https://www.readbyqxmd.com/read/29775937/design-synthesis-and-biological-evaluation-of-a-series-of-novel-2-benzamide-4-6-oxy-n-methyl-1-naphthamide-pyridine-derivatives-as-potent-fibroblast-growth-factor-receptor-fgfr-inhibitors
#2
Manman Wei, Xia Peng, Li Xing, Yang Dai, Ruimin Huang, Meiyu Geng, Ao Zhang, Jing Ai, Zilan Song
Starting from the phase II clinical FGFR inhibitor lucitanib (2), we conducted a medicinal chemistry approach by opening the central quinoline skeleton coupled with a scaffold hopping process thus leading to a series of novel 2-benzamide-4-(6-oxy-N-methyl-1-naphthamide)-pyridine derivatives. Compound 25a was identified to show selective and equally high potency against FGFR1/2 and VEGFR2 with IC50 values less than 5.0 nM. Significant antiproliferative effects on both FGFR1/2 and VEGFR2 aberrant cancer cells were observed...
May 15, 2018: European Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/29774075/plectin-targeted-liposomes-enhance-the-therapeutic-efficacy-of-a-parp-inhibitor-in-the-treatment-of-ovarian-cancer
#3
Siva Sai Krishna Dasa, Galina Diakova, Ryo Suzuki, Anne M Mills, Michael F Gutknecht, Alexander L Klibanov, Jill K Slack-Davis, Kimberly A Kelly
Advances in genomics and proteomics drive precision medicine by providing actionable genetic alterations and molecularly targeted therapies, respectively. While genomic analysis and medicinal chemistry have advanced patient stratification with treatments tailored to the genetic profile of a patient's tumor, proteomic targeting has the potential to enhance the therapeutic index of drugs like poly(ADP-ribose) polymerase (PARP) inhibitors. PARP inhibitors in breast and ovarian cancer patients with BRCA1/2 mutations have shown promise...
2018: Theranostics
https://www.readbyqxmd.com/read/29770697/mmpdb-an-open-source-matched-molecular-pair-platform-for-large-multiproperty-data-sets
#4
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
https://www.readbyqxmd.com/read/29768999/essentials-and-perspectives-of-computational-modelling-assistance-for-cns-oriented-nanoparticle-based-drug-delivery-systems
#5
Joanna Kisała, Kinga I Heclik, Krzysztof Pogocki, Dariusz Pogocki
The blood-brain barrier (BBB) is a complex system controlling two-way substances traffic between circulatory (cardiovascular) system and central nervous system (CNS). It is almost perfectly crafted to regulate brain homeostasis and to permit selective transport of molecules that are essential for brain function. For potential drug candidates, the CNS-oriented neuropharmaceuticals as well as for those of primary targets in the periphery, the extent to which a substance in the circulation gains access to the CNS seems crucial...
May 16, 2018: Current Medicinal Chemistry
https://www.readbyqxmd.com/read/29768576/recent-advances-and-perspectives-in-cancer-drug-design
#6
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
https://www.readbyqxmd.com/read/29768238/one-pot-green-fabrication-of-metallic-silver-nanoscale-materials-using-crescentia-cujete-l-and-assessment-of-their-bactericidal-activity
#7
Seetharaman Prabukumar, Chandrasekaran Rajkuberan, Gnanasekar Sathishkumar, Mani Illaiyaraja, Sivaperumal Sivaramakrishnan
In this study, the leaf extract of an important medicinal plant Crescentia cujete L. (CC) was employed as a green reducing agent to synthesise highly-stable C. cujete silver nanoparticles (CCAgNPs). The reduction of Ag+ to Ag0 nanoparticles was initially observed by a colour change which generates an intense surface plasmon resonance peak at 417 nm using a UV-Vis spectrophotometer. Various optimisation factors such as temperature, pH, time and the stoichiometric proportion of the reaction mixture were performed, which influence the size, dispersity and synthesis rate of CCAgNPs...
June 2018: IET Nanobiotechnology
https://www.readbyqxmd.com/read/29767995/structure-activity-relationships-and-therapeutic-potentials-of-5-ht7-receptor-ligands-an-update
#8
Maria N Modica, Enza Lacivita, Sebastiano Intagliata, Loredana Salerno, Giuseppe Romeo, Valeria Pittala, Marcello Leopoldo
Serotonin 5-HT7 receptor (5-HT7R) has been the subject of intense research efforts because of its presence in brain areas such as hippocampus, hypothalamus, and cortex. Preclinical data link the 5-HT7R to a variety of central nervous system processes such as regulation of circadian rhythms, mood, cognitions, pain processing, and mechanisms of addiction. 5-HT7R blockade has antidepressant effects and may ameliorate cognitive deficits associated with schizophrenia. 5-HT7R has been recently shown to modulate neuronal morphology, excitability, and plasticity, thus contributing to shape brain networks during development and to remodel neuronal wiring in the mature brain...
May 16, 2018: Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/29767973/discovery-of-orally-bioavailable-quinoline-based-aldehyde-dehydrogenase-1a1-aldh1a1-inhibitors-with-potent-cellular-activity
#9
Shyh-Ming Yang, Natalia J Martinez, Adam Yasgar, Carina Danchik, Catrine Johansson, Yuhong Wang, Bolormaa Baljinnyam, Amy Q Wang, Xin Xu, Pranav Shah, Dorian Cheff, Xinran S Wang, Jacob Roth, Madhu Lal-Nag, James Edward Dunford, Udo C T Oppermann, Vasilis Vasiliou, Anton Simeonov, Ajit Jadhav, David J Maloney
Aldehyde dehydrogenases (ALDHs) are responsible for the metabolism of aldehydes (exogenous and endogenous) and possess vital physiological and toxicological functions in areas such as CNS, inflammation, metabolic disorders, and cancers. Overexpression of certain ALDHs (e.g. ALDH1A1) are important biomarkers in cancers and cancer stem cells (CSCs) indicating the potential need for the identification and development of small molecule ALDH inhibitors. Herein, a newly designed series of quinoline-based analogs of ALDH1A1 inhibitors is described...
May 16, 2018: Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/29767480/n-heterocyclic-carbene-catalyzed-annulation-of-ylides-with-ynals-direct-access-to-%C3%AE-pyrones
#10
Jian Wang, Ming Lang, Qianfa Jia
-Pyones are frequently observed as the core in numerous natural products and biologically important molecules. They have exhibited promising biological activities, such as anti-HIV, antimicrobial, antifungal, telomerase inhibition, pheromonal, androgen, cardiotonic, neurotoxic and phytotoxic effects. In medicinal chemistry, α-pyones often serve as convenient precursors for the assembly of other medicinal important structures. Therefore, the development of an efficient synthetic protocol for the construction of diversified -pyrone derivatives tends to be interesting and highly demanded...
May 16, 2018: Chemistry, An Asian Journal
https://www.readbyqxmd.com/read/29766198/aquaporins-in-cancer-development-opportunities-for-bioinorganic-chemistry-to-contribute-novel-chemical-probes-and-therapeutic-agents
#11
REVIEW
Brech Aikman, Andreia de Almeida, Samuel M Meier-Menches, Angela Casini
Aquaporins (AQPs) are membrane proteins allowing permeation of water, glycerol & hydrogen peroxide across biomembranes, and playing an important role in water homeostasis in different organs, exocrine gland secretion, urine concentration, skin moisturization, fat metabolism and neural signal transduction. Notably, a large number of studies showed that AQPs are closely associated with cancer biological functions and expressed in more than 20 human cancer cell types. Furthermore, AQP expression is positively correlated with tumour types, grades, proliferation, migration, angiogenesis, as well as tumour-associated oedema, rendering these membrane channels attractive as both diagnostic and therapeutic targets in cancer...
May 16, 2018: Metallomics: Integrated Biometal Science
https://www.readbyqxmd.com/read/29765469/an-efficient-and-facile-access-to-highly-functionalized-pyrrole-derivatives
#12
Meng Gao, Wenting Zhao, Hongyi Zhao, Ziyun Lin, Dongfeng Zhang, Haihong Huang
A straightforward and one-pot synthesis of pyrrolo[3,4- c ]pyrrole-1,3-diones via Ag(I)-catalyzed 1,3-dipolar cycloaddition of azomethine ylides with N -alkyl maleimide, followed by readily complete oxidation with DDQ, has been successfully developed. Further transformation with alkylamine/sodium alkoxide alcohol solution conveniently afforded novel polysubstituted pyrroles in good to excellent yields. This methodology for highly functionalized pyrroles performed well over a broad scope of substrates. It is conceivable that this efficient construction method for privileged pyrrole scaffolds could deliver more active compounds for medicinal chemistry research...
2018: Beilstein Journal of Organic Chemistry
https://www.readbyqxmd.com/read/29763291/classics-in-neuroimaging-the-serotonergic-2a-receptor-system-from-discovery-to-modern-molecular-imaging
#13
Elina T L'Estrade, Hanne D Hansen, Maria Erlandsson, Tomas G Ohlsson, Gitte M Knudsen, Matthias M Herth
Already in 1953, Woolley and Shaw speculated that serotonin could be involved in a range of central nervous system (CNS) disorders. Lysergic acid diethylamide (LSD) displayed an important role in this respect. It was used not only to antagonize biological effects of serotonin and to study the system itself, but also to identify serotonergic subtype receptors. The 5-HT2A receptor was discovered in the 1970s and identified as the responsible receptor mediating psychedelic effects of LSD. The development of positron emission tomography (PET) allowed to study this receptor system in vivo...
May 15, 2018: ACS Chemical Neuroscience
https://www.readbyqxmd.com/read/29762023/reinforced-adversarial-neural-computer-for-de-novo-molecular-design
#14
Evgeny Putin, Arip Asadulaev, Yan Ivanenkov, Vladimir Aladinskiy, Benjamin Sánchez-Lengeling, Alán Aspuru-Guzik, Alex Zhavoronkov
In silico modeling is a crucial milestone in modern drug design & development. Although computer-aided approaches in this field are well-studied, the application of deep learning methods in this research area is at the beginning. In this work, we present an original deep neural network (DNN) architecture named RANC (Reinforced Adversarial Neural Computer) for the de novo design of novel small-molecule organic structures based on generative adversarial network (GAN) paradigm and reinforcement learning (RL)...
May 15, 2018: Journal of Chemical Information and Modeling
https://www.readbyqxmd.com/read/29760220/quantifying-atherogenic-lipoproteins-current-and-future-challenges-in-the-era-of-personalized-medicine-and-vldl-cholesterol-a-consensus-statement-from-eas-and-eflm
#15
Michel R Langlois, M John Chapman, Christa Cobbaert, Samia Mora, Alan T Remaley, Emilio Ros, Gerald F Watts, Jan Borén, Hannsjörg Baum, Eric Bruckert, Alberico Catapano, Olivier S Descamps, Arnold von Eckardstein, Pia R Kamstrup, Genovefa Kolovou, Florian Kronenberg, Anne Langsted, Kari Pulkki, Nader Rifai, Grazyna Sypniewska, Olov Wiklund, B Rge G Nordestgaard
BACKGROUND: The European Atherosclerosis Society-European Federation of Clinical Chemistry and Laboratory Medicine Consensus Panel aims to provide recommendations to optimize atherogenic lipoprotein quantification for cardiovascular risk management. CONTENT: We critically examined LDL cholesterol, non-HDL cholesterol, apolipoprotein B (apoB), and LDL particle number assays based on key criteria for medical application of biomarkers. ( a ) Analytical performance: Discordant LDL cholesterol quantification occurs when LDL cholesterol is measured or calculated with different assays, especially in patients with hypertriglyceridemia >175 mg/dL (2 mmol/L) and low LDL cholesterol concentrations <70 mg/dL (1...
May 14, 2018: Clinical Chemistry
https://www.readbyqxmd.com/read/29756562/perspectives-and-new-aspects-of-metalloproteinases-inhibitors-in-therapy-of-cns-disorders-from-chemistry-to-medicine
#16
Anna Boguszewska-Czubara, Barbara Budzynska, Krystyna Skalicka-Wozniak, Jacek Kurzepa
Matrix metalloproteinases (MMPs) play a key role in remodelling of the extracellular matrix (ECM) and, at the same time, influence cell differentiation, migration, proliferation and survival. Their importance in variety of human diseases including cancer, rheumatoid arthritis, pulmonary emphysema and fibrotic disorders has been known for many years but special attention should be paid on the role of MMPs in the central nervous system (CNS) disorders. Till now, there are not many well documented physiological MMP target proteins in the brain and only some pathological ones...
May 13, 2018: Current Medicinal Chemistry
https://www.readbyqxmd.com/read/29753566/design-and-synthesis-of-2-6-disubstituted-8-amino-imidazo-1-2a-pyridines-a-promising-privileged-structure
#17
Rajaa Boulahjar, Angela Rincon Arias, Raphaël Bolteau, Nicolas Renault, Mathilde Coevoet, Amélie Barczyk, Romain Duroux, Saïd Yous, Patricia Melnyk, Laurence Agouridas
Imidazo[1,2a]pyridines have gained much interest in the field of medicinal chemistry research. In the aim of accessing new privileged structure, we decided to design and synthesize 8-aminated-imidazo[1,2a]pyridines substituted on positions 2 and 6. This scaffold, rarely found in the literature, was obtained via palladium-catalyzed coupling reactions (Suzuki reaction or N-hydroxysuccinimidyl activated ester method) and tested on adenosine receptor A2A . We demonstrated how incorporation of an exocyclic amine enhanced affinity towards this receptor while maintaining low cytotoxicity...
April 30, 2018: Bioorganic & Medicinal Chemistry
https://www.readbyqxmd.com/read/29753124/translation-of-innovative-chemistry-into-screening-libraries-an-exemplar-partnership-from-the-european-lead-factory
#18
Remy Morgentin, Mark Dow, Anthony Aimon, George Karageorgis, Tuomo Kalliokoski, Didier Roche, Stephen Marsden, Adam S Nelson
The identification of high-quality starting points for drug discovery is an enduring challenge in medicinal chemistry. Yet, the chemical space explored in discovery programmes tends be limited by the narrow toolkit of robust methods that are exploited in discovery workflows. The European Lead Factory (ELF) was established in 2013 to boost early-stage drug discovery within Europe. In this Feature, we describe an exemplar partnership that has led to the addition of 21 119 distinctive screening compounds to the ELF Joint European Compound Library...
May 9, 2018: Drug Discovery Today
https://www.readbyqxmd.com/read/29745657/what-makes-a-great-medicinal-chemist-a-personal-perspective
#19
Mark A Murcko
Although it is extremely challenging to invent new medicines, I have observed that certain behaviors seem to be commonly found among successful medicinal chemists. Those who exhibit most of these character traits are far more likely to bring new drugs into the clinic and onto the market. And, importantly, organizations that encourage these behaviors are far more likely to be successful. These traits can be broken into two categories: "general" and "discipline-specific." General traits are those that are common to all great scientists, while the discipline-specific ones are more specialized behaviors relevant to the medicinal chemistry enterprise...
May 10, 2018: Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/29743422/in-vivo-imaging-technology-of-transplanted-stem-cells-using-quantum-dots-for-regenerative-medicine
#20
Hiroshi Yukawa, Yoshinobu Baba
Quantum dots (QDs) have excellent fluorescence properties in comparison to traditional fluorescence probes. Thus, the optical application of QDs is rapidly expanding to each field of analytical chemistry. In this review paper, we reviewed the application of QDs to regenerative medicine, especially stem cell transplantation therapy. The labeling of stem cells using QDs composed of semiconductor materials in combination with a chemical substance, poly-cationic liposome and cell penetrating peptide is reported...
2018: Analytical Sciences: the International Journal of the Japan Society for Analytical Chemistry
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