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Medicinal chemistry

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https://www.readbyqxmd.com/read/29149477/pathfinders-in-oncology-from-the-beginning-of-the-19th-century-to-the-inauguration-of-the-first-cancer-hospital-in-the-united-states
#1
Steven I Hajdu
The fields of medicine and oncology made substantial progress between 1800 and 1885. The first half of this period was dominated by the spectacular progress in physiology, cytology, histology, histopathology, and diagnostic microscopy. In the second half of the period, advancements in surgical techniques, anesthesia, asepsis, and laboratory medicine, including bacteriology, chemistry, and biochemistry, led to the development of medical specialties, including surgical pathology and surgical oncology. Although wars, revolutions, and socioeconomic upheavals interrupted the daily life of the populace, distinguished artists, scientists, and physicians continued, against all odds, to advance their field of interest...
November 17, 2017: Cancer
https://www.readbyqxmd.com/read/29148769/azetidine-and-piperidine-carbamates-as-efficient-covalent-inhibitors-of-monoacylglycerol-lipase
#2
Christopher R Butler, Elizabeth M Beck, Anthony R Harris, Zhen Huang, Laura A McAllister, Christopher W Am Ende, Kimberly F Fennell, Timothy L Foley, Kari R Fonseca, Steven J Hawrylik, Douglas S Johnson, John D Knafels, Scot Mente, Stephen Noell, Jayvardhan Pandit, Tracy B Phillips, Justin R Piro, Bruce N Rogers, Tarek A Samad, Jane Wang, Shuangyi Wan, Michael A Brodney
Monoacylglycerol lipase (MAGL) is the main enzyme responsible for degradation of the endocannabinoid 2-arachidonoylglycerol (2-AG) in the CNS. MAGL catalyzes the conversion of 2-AG to arachidonic acid (AA), a precursor to the pro-inflammatory eicosannoids such as prostaglandins. Herein we describe highly efficient MAGL inhibitors, identified through a parallel medicinal chemistry approach that highlighted the improved efficiency of azetidine and piperidine-derived carbamates. The discovery and optimization of 3-substituted azetidine carbamate irreversible inhibitors of MAGL was aided by the generation of inhibitor-bound MAGL crystal structures...
November 17, 2017: Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/29147558/discovery-and-design-of-self-assembling-peptides
#3
REVIEW
Shuguang Zhang
Peptides are ubiquitous in nature and useful in many fields, from agriculture as pesticides, in medicine as antibacterial and antifungal drugs founded in the innate immune systems, to medicinal chemistry as hormones. However, the concept of peptides as materials was not recognized until 1990 when a self-assembling peptide as a repeating segment in a yeast protein was serendipitously discovered. Peptide materials are so called because they have bona fide materials property and are made from simple amino acids with well-ordered nanostructures under physiological conditions...
December 6, 2017: Interface Focus
https://www.readbyqxmd.com/read/29146569/found-in-translation-how-preclinical-research-is-guiding-the-clinical-development-of-the-bcl2-selective-inhibitor-venetoclax
#4
REVIEW
Joel D Leverson, Deepak Sampath, Andrew J Souers, Saul H Rosenberg, Wayne J Fairbrother, Martine Amiot, Marina Konopleva, Anthony Letai
Since the discovery of apoptosis as a form of programmed cell death, targeting the apoptosis pathway to induce cancer cell death has been a high-priority goal for cancer therapy. After decades of effort, drug-discovery scientists have succeeded in generating small-molecule inhibitors of antiapoptotic BCL2 family proteins. Innovative medicinal chemistry and structure-based drug design, coupled with a strong fundamental understanding of BCL2 biology, were essential to the development of BH3 mimetics such as the BCL2-selective inhibitor venetoclax...
November 16, 2017: Cancer Discovery
https://www.readbyqxmd.com/read/29145735/evaluation-of-performance-of-laboratories-and-manufacturers-within-the-framework-of-the-ifcc-model-for-quality-targets-of-hba1c
#5
Cas Weykamp, Carla Siebelder
HbA1c is a key parameter in diabetes management. For years the test has been used exclusively for monitoring of long-term diabetic control. However, due to improvement of the performance, HbA1c is considered more and more for diagnosis and screening. With this new application, quality demands further increase. A task force of the International Federation of Clinical Chemistry and Laboratory Medicine developed a model to set and evaluate quality targets for HbA1c. The model is based on the concept of total error and takes into account the major sources of analytical errors in the medical laboratory: bias and imprecision...
November 1, 2017: Journal of Diabetes Science and Technology
https://www.readbyqxmd.com/read/29143778/the-forty-sixth-euro-congress-on-drug-synthesis-and-analysis-snapshot-%C3%A2
#6
Pavel Mucaji, Atanas G Atanasov, Andrzej Bak, Violetta Kozik, Karolina Sieron, Mark Olsen, Weidong Pan, Yazhou Liu, Shengchao Hu, Junjie Lan, Norbert Haider, Robert Musiol, Jan Vanco, Marc Diederich, Seungwon Ji, Jan Zitko, Dongdong Wang, Danica Agbaba, Katarina Nikolic, Slavica Oljacic, Jelica Vucicevic, Daniela Jezova, Anna Tsantili-Kakoulidou, Fotios Tsopelas, Constantinos Giaginis, Teresa Kowalska, Mieczyslaw Sajewicz, Jerzy Silberring, Przemyslaw Mielczarek, Marek Smoluch, Izabela Jendrzejewska, Jaroslaw Polanski, Josef Jampilek
The 46th EuroCongress on Drug Synthesis and Analysis (ECDSA-2017) was arranged within the celebration of the 65th Anniversary of the Faculty of Pharmacy at Comenius University in Bratislava, Slovakia from 5-8 September 2017 to get together specialists in medicinal chemistry, organic synthesis, pharmaceutical analysis, screening of bioactive compounds, pharmacology and drug formulations; promote the exchange of scientific results, methods and ideas; and encourage cooperation between researchers from all over the world...
October 28, 2017: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
https://www.readbyqxmd.com/read/29140435/hmdb-4-0-the-human-metabolome-database-for-2018
#7
David S Wishart, Yannick Djoumbou Feunang, Ana Marcu, An Chi Guo, Kevin Liang, Rosa Vázquez-Fresno, Tanvir Sajed, Daniel Johnson, Carin Li, Naama Karu, Zinat Sayeeda, Elvis Lo, Nazanin Assempour, Mark Berjanskii, Sandeep Singhal, David Arndt, Yonjie Liang, Hasan Badran, Jason Grant, Arnau Serra-Cayuela, Yifeng Liu, Rupa Mandal, Vanessa Neveu, Allison Pon, Craig Knox, Michael Wilson, Claudine Manach, Augustin Scalbert
The Human Metabolome Database or HMDB (www.hmdb.ca) is a web-enabled metabolomic database containing comprehensive information about human metabolites along with their biological roles, physiological concentrations, disease associations, chemical reactions, metabolic pathways, and reference spectra. First described in 2007, the HMDB is now considered the standard metabolomic resource for human metabolic studies. Over the past decade the HMDB has continued to grow and evolve in response to emerging needs for metabolomics researchers and continuing changes in web standards...
November 11, 2017: Nucleic Acids Research
https://www.readbyqxmd.com/read/29140270/the-oxepane-motif-in-marine-drugs
#8
REVIEW
Héctor Barbero, Carlos Díez-Poza, Asunción Barbero
Oceans have shown to be a remarkable source of natural products. The biological properties of many of these compounds have helped to produce great advances in medicinal chemistry. Within them, marine natural products containing an oxepanyl ring are present in a great variety of algae, sponges, fungus and corals and show very important biological activities, many of them possessing remarkable cytotoxic properties against a wide range of cancer cell lines. Their rich chemical structures have attracted the attention of many researchers who have reported interesting synthetic approaches to these targets...
November 15, 2017: Marine Drugs
https://www.readbyqxmd.com/read/29140257/synthesis-spectroscopic-characterization-and-antimicrobial-potential-of-certain-new-isatin-indole-molecular-hybrids
#9
Reem I Al-Wabli, Azza S Zakaria, Mohamed I Attia
Molecular hybridization has a wide application in medicinal chemistry to obtain new biologically active compounds. New isatin-indole molecular hybrids 5a-n have been synthesized and characterized by various spectroscopic tools. The in vitro antimicrobial potential of the prepared compounds 5a-n was assessed using diameter of the inhibition zone (DIZ) and minimum inhibitory concentration (MIC) assays against a panel of Gram-negative bacteria, Gram-positive bacteria and fungi. Most of the synthesized compounds 5a-n showed weak activities against Gram-negative bacteria while compounds 5b and 5c exhibited good activities against Gram-positive bacteria...
November 15, 2017: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
https://www.readbyqxmd.com/read/29138964/recent-trends-in-ring-opening-of-epoxides-with-sulfur-nucleophiles
#10
REVIEW
Sajjad Ahmad, Ameer Fawad Zahoor, Syed Ali Raza Naqvi, Muhammad Akash
Thiolysis of epoxides offers an efficient and simple synthetic approach to access [Formula: see text]-hydroxy sulfides which are valuable scaffold in the synthesis of various important molecules in medicinal chemistry. This review article presents a recent compilation of the synthetic approaches developed after 2000 for the thiolysis of epoxides.
November 14, 2017: Molecular Diversity
https://www.readbyqxmd.com/read/29136547/natural-products-used-as-a-chemical-library-for-protein-protein-interaction-targeted-drug-discovery
#11
Xuemei Jin, Kyungro Lee, Nam Hee Kim, Hyun Sil Kim, Jong In Yook, Jiwon Choi, Kyoung Tai No
Protein-protein interactions (PPIs), which are essential for cellular processes, have been recognized as attractive therapeutic targets. Therefore, the construction of a PPI-focused chemical library is an inevitable necessity for future drug discovery. Natural products have been used as traditional medicines to treat human diseases for millennia; in addition, their molecular scaffolds have been used in diverse approved drugs and drug candidates. The recent discovery of the ability of natural products to inhibit PPIs led us to use natural products as a chemical library for PPI-targeted drug discovery...
October 27, 2017: Journal of Molecular Graphics & Modelling
https://www.readbyqxmd.com/read/29135084/identification-of-bioactive-scaffolds-based-on-qsar-models
#12
Tomoki Nakagawa, Tomoyuki Miyao, Kimito Funatsu
In medicinal chemistry, the molecular scaffolds commonly found in compounds with preferable biological activities are called bioactive scaffolds. They are important because if present in a structure, it is more likely that the compound will be bioactive. Traditionally, medicinal chemists use their knowledge to identify bioactive scaffolds from a given data set after systematic extraction of all candidate scaffolds. However, manually sorting all the scaffolds is not practical as the number of compounds in a data set is often very large...
November 14, 2017: Molecular Informatics
https://www.readbyqxmd.com/read/29134810/c-h-bond-functionalization-of-tetrahydropyridopyrimidines-and-other-related-hetereocycles
#13
Zhanling Cheng, Zhiliang Yu, Song Yang, Hong C Shen, Weili Zhao, Sheng Zhong
A novel and efficient 2-step method for the functionalization of the C-H bond adjacent to the amino group as well as the heteroaryl group of tetrahydropyridopyrimidine (THPP) was reported herein. The reaction features mild conditions and excellent tolerance of a wide range of functional groups. Moreover, this method is applicable to tetrahydroisoquinolone (THIQ) which provides a useful supplement to literature method. This method gives chemist a new tool to functionalize a C-H bond at late stage and may find applications in both synthetic organic and medicinal chemistry...
November 14, 2017: Journal of Organic Chemistry
https://www.readbyqxmd.com/read/29133781/highly-selective-nickel-catalyzed-gem-difluoropropargylation-of-unactivated-alkylzinc-reagents
#14
Lun An, Chang Xu, Xingang Zhang
In spite of the important applications of difluoroalkylated molecules in medicinal chemistry, to date, the reaction of difluoroalkylating reagents with unactivated, aliphatic substrates through a controllable manner remains challenging and has not been reported. Here we describe an efficient nickel-catalyzed cross-coupling of unactivated alkylzinc reagen\ts with gem-difluoropropargyl bromides. The reaction proceeds under mild reaction conditions with high efficiency and excellent regiochemical selectivity. Transformations of the resulting difluoroalkylated alkanes lead to a variety of biologically active molecules, providing a facile route for applications in drug discovery and development...
November 13, 2017: Nature Communications
https://www.readbyqxmd.com/read/29133039/biological-activity-of-dihydropyrimidinone-dhpm-derivatives-a-systematic-review
#15
REVIEW
Larizza Hellen Santana Matos, Flávia Teixeira Masson, Luiz Alberto Simeoni, Mauricio Homem-de-Mello
Dihydropyrimidinones are heterocycles with a pyrimidine moiety in the ring nucleus, which, in recent decades, have aroused interest in medicinal chemistry due to alleged versatile biological activity. In this systematic review, we describe the currently published activities of dihydropyrimidinone derivatives. Between 1990 and December 31st, 2016, 115 articles outlined biological activities or toxicity of DHPM derivatives, 12 of those involved in vivo experiments. The main activities associated with this class of compounds are antitumoral (43 articles), anti-inflammatory (12 articles), antibacterial (20 articles) and calcium channel antagonism/inhibition (14 articles)...
October 31, 2017: European Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/29131507/the-disruptive-effect-of-lysozyme-on-the-bacterial-cell-wall-explored-by-an-in-silico-structural-outlook
#16
Emiliano D Primo, Lisandro H Otero, Francisco Ruiz, Sebastián Klinke, Walter Giordano
The bacterial cell wall, a structural unit of peptidoglycan polymer comprised of glycan strands consisting of a repeating disaccharide motif [N-acetylglucosamine (NAG) and N-acetylmuramylpentapeptide (NAM pentapeptide)], encases bacteria and provides structural integrity and protection. Lysozymes are enzymes that break down the bacterial cell wall and disrupt the bacterial life cycle by cleaving the linkage between the NAG and NAM carbohydrates. Lab exercises focused on the effects of lysozyme on the bacterial cell wall are frequently incorporated in biochemistry classes designed for undergraduate students in diverse fields as biology, microbiology, chemistry, agronomy, medicine, and veterinary medicine...
November 13, 2017: Biochemistry and Molecular Biology Education
https://www.readbyqxmd.com/read/29127892/estimation-of-the-late-postmortem-interval-using-ftir-spectroscopy-and-chemometrics-in-human-skeletal-remains
#17
Qi Wang, Yinming Zhang, Hancheng Lin, Shuai Zha, Ruoxi Fang, Xin Wei, Shuanliang Fan, Zhenyuan Wang
Due to a lack of reliable and accurate methods, determining the postmortem interval (PMI) of human skeletal remains is one of the most important and challenging tasks in forensic medicine. In this paper, we studied the changes to bone chemistry with increasing PMI in two different experimental conditions using Fourier transform infrared (FTIR) spectroscopy in conjunction with chemometrics methods Paired bone samples collected from 56 human corpses were buried (placed in soil) and unburied (exposed to the air) for intervals between 76 and 552 days...
November 8, 2017: Forensic Science International
https://www.readbyqxmd.com/read/29127318/minimally-invasive-hemostatic-materials-tackling-a-dilemma-of-fluidity-and-adhesion-by-photopolymerization-in-situ
#18
Yun Zhang, Dandan Song, Hong Huang, Zhiling Liang, Houhe Liu, Yugang Huang, Cheng Zhong, Guodong Ye
Hemostasis in vivo is a key to success in minimally invasive surgery (MIS). However, solid hemostatic materials cannot pass through the sheath tube of the MIS apparatus, while liquid ones are restricted by their low adhesion, which leads to them peeling off of tissue. To tackle the dilemma of fluidity and adhesion, a formulation containing a multifunctional sucrose allyl ether (SAE) monomer and an alpha-hydroxyketone liquid photoinitiator (HMPP) was applied as a lead hemostatic material for MIS. Real-time infrared results showed that SAE initiated by HMPP can rapidly polymerize into a transparent crosslinking membrane...
November 10, 2017: Scientific Reports
https://www.readbyqxmd.com/read/29125572/silybin-a-major-bioactive-component-of-milk-thistle-silybum-marianum-l-gaernt-chemistry-bioavailability-and-metabolism
#19
REVIEW
Michal Bijak
Milk thistle (Silybum marianum) is a medicinal plant that has been used for thousands of years as a remedy for a variety of ailments. The main component of S. marianum fruit extract (silymarin) is a flavonolignan called silybin, which is not only the major silymarin element but is also the most active ingredient of this extract, which has been confirmed in various studies. This compound belongs to the flavonoid group known as flavonolignans. Silybin's structure consists in two main units. The first is based on a taxifolin, the second a phenyllpropanoid unit, which in this case is conyferil alcohol...
November 10, 2017: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
https://www.readbyqxmd.com/read/29124492/biogenesis-of-selenium-nanoparticles-using-green-chemistry
#20
REVIEW
Sara Shoeibi, Paul Mozdziak, Afsaneh Golkar-Narenji
Selenium binds some enzymes such as glutathione peroxidase and thioredoxin reductase, which may be activated in biological infections and oxidative stress. Chemical and physical methods for synthesizing nanoparticles, apart from being expensive, have their own particular risks. However, nanoparticle synthesis through green chemistry is a safe procedure that different biological sources such as bacteria, fungi, yeasts, algae and plants can be the catalyst bed for processing. Synthesis of selenium nanoparticles (SeNPs) by macro/microorganisms causes variation in morphology and shape of the particles is due to diversity of reduction enzymes in organisms...
November 9, 2017: Topics in Current Chemistry (Journal)
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