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Drug structure

Caijun Yang, Lina Wu, Wenfang Cai, Wenwen Zhu, Qian Shen, Zongjie Li, Yu Fang
OBJECTIVE: Drug shortages were a complex global problem. The aim of this study was to analyze, characterize, and assess the drug shortages, and identify possible solutions in Shaanxi Province, western China. METHODS: A qualitative methodological approach was conducted during May-June 2015 and December 2015-January 2016. Semi-structured interviews were performed to gather information from representatives of hospital pharmacists, wholesalers, pharmaceutical producers, and local health authorities...
2016: PloS One
Joby Jose, A T Dhanya, Karickal R Haridas, T M Sumesh Kumar, Sony Jayaraman, E Jayadevi Variyar, Sudheesh Sudhakaran
The study was initiated to determine the anticancer activity of a novel compound isolated from the plant Mimosa pudica. The structure of the compound was identified as a derivative of myricetin having alkyl, hydroxy alkyl and methyl substitutions on the basis of spectral evidences (UV-vis, FT-IR, (1)H NMR and Mass spectra). The isolated compound was interpreted as 2-(2',6'-dimethyl-3',4',5'-alkyl or hydroxy alkyl substituted phenyl)-3-oxy-(alkyl or hydoxy alkyl)- 5,7-dihydroxy-chromen-4-one. In vitro evaluation of anticancer activity against human lung adenocarcinoma cell line (A549) and human erythroleukemic cell line (K562) were conducted using 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyl tetrazolium bromide (MTT) assay...
October 22, 2016: Biomedicine & Pharmacotherapy, Biomédecine & Pharmacothérapie
Alexandra B Collins, Carol Strike, Adrian Guta, Rosalind Baltzer Turje, Patrick McDougall, Surita Parashar, Ryan McNeil
BACKGROUND: Compensation for participating in research has been a fundamental element of the research apparatus despite concerns about its impact on incentivising participation. Researchers and research ethics boards acknowledge that compensation may prompt structurally vulnerable populations, such as people who use drugs (PWUD), to engage in research primarily out of financial need. Thus, institutional restrictions around compensation have been implemented. This study explores the ethical implications of compensation practices aimed at 'protecting' structurally vulnerable people living with HIV (PLHIV) who use drugs within the context of individuals' lived realities...
October 22, 2016: International Journal on Drug Policy
Kazuki Shigyou, Ken H Nagai, Tsutomu Hamada
In the past decades, nanoparticles and nanomaterials have been actively used for applications such as visualizing nano/submicron cell structure, killing cancer cells and drug delivery systems. It is important to understand the physicochemical mechanisms that govern the motion of nanoparticles on a plasma membrane surface. However, the motion of small particles of < 1000 nm on lipid membranes is poorly understood. In this study, we investigated the diffusion of particles with a diameter of 200~800nm on a lipid membrane using cell-sized liposomes...
October 25, 2016: Langmuir: the ACS Journal of Surfaces and Colloids
Mattia Riccardo Monaco, Daniele Fazzi, Nobuya Tsuji, Markus Leutzsch, Saihu Liao, Walter Thiel, Benjamin List
The heterodimerizing self-assembly between a phosphoric acid catalyst and a carboxylic acid has recently been established as a new activation mode in Brønsted acid catalysis. In this article, we present a comprehensive mechanistic investigation on this activation principle, which eventually led to its elucidation. Detailed studies are reported, including computational investigations on the supramolecular heterodimer, kinetic studies on the catalytic cycle, and a thorough analysis of transition states by DFT calculations for the rationalization of the catalyst structure-selectivity relationship...
October 25, 2016: Journal of the American Chemical Society
Dian Su, Carl K Ng, Mehraban Khosraviani, Shang-Fan Yu, Ely Cosino, Surinder Kaur, Keyang Xu
Affinity capture liquid chromatography-mass spectrometry (LC-MS) intact antibody assay has been widely used for direct drug-to-antibody ratio (DAR) and catabolite characterization of antibody-drug conjugates (ADCs). However, the intact mass spectra of new ADCs, which incorporate new types of linkers and/or payloads other than maytansines and auristatins, are more complex than those examined previously. The current method has showed some limitations in elucidating certain structural modifications. Herein, we report an alternative analytical approach for ADCs, such as THIOMABTM antibody-drug conjugates (TDCs), where the linker-drugs are site-specifically conjugated in the Fab region...
October 25, 2016: Analytical Chemistry
Fumiaki Shima, Hirokazu Narita, Ayami Hiura, Hiroshi Shimoda, Mitsuru Akashi
There is considerable global demand for three-dimensional (3D) functional tissues which mimic our native organs and tissues for use as in vitro drug screening systems and in regenerative medicine. In particular, there has been an increasing number of patients who suffer from arterial diseases such as arteriosclerosis. As such, in vitro 3D arterial wall models that can evaluate the effects of novel medicines and a novel artificial graft for the treatment are required. In our previous study, we reported the rapid construction of 3D tissues by employing a Layer-by-Layer (LbL) technique and revealed their potential applications in the pharmaceutical fields and tissue engineering...
October 25, 2016: Journal of Biomedical Materials Research. Part A
Hong-Xia Cui, Honglan Wang, Yuchun Wang, Juan Song, Hua Tian, Chunhui Xia, Yetong Shen
Changes in the carbohydrate structure on the surface of tumor cells is an important feature of cancer metastasis. The specific role of sialic acids in the glycoconjugate terminal has not yet been clearly elucidated in these processes. Previously, we reported that α2,3-sialic acid residues in breast cancer are associated with metastatic potential. The α2,3-sialyltransferase ST3Gal III, which adds α2,3-sialic acids to glycoproteins, is overexpressed in various tumors, and enzyme activity is correlated with tumor metastasis, yet its mechanistic role has not been fully evaluated...
October 18, 2016: Oncology Reports
Gianfranco Parati
Hypertension is associated with alterations in the vascular structure, which in turn enhance the risk of cardiovascular events. Notably, anti-hypertensive treatment may prevent or regress the changes of arterial wall structures. Lercanidipine is a third-generation CCB with peculiar pharmaceutical properties. Enalapril is an effective drug acting on the renin-angiotensin-aldosterone axis. This commentary discusses the vascular effects of the lercanidipine/enalapril combination, and comments on their potential clinical relevance...
October 2016: Current Medical Research and Opinion
Inmaculada Doña, María Salas, James R Perkins, Esther Barrionuevo, Francesco Gaeta, Jose A Cornejo-García, Paloma Campo, Maria José Torres
Non-steroidal anti-inflammatory drugs (NSAIDs) are one of the leading causes of hypersensitivity reactions to drugs, and they are classified in two groups: those induced by non-specific immunological mechanisms (non-allergic or cross-intolerance (CI) reactions), or by specific immunological mechanisms (allergic or selective reactions (SR)). The pathogenesis of CI is associated with their pharmacological activity (COX-1 inhibition), with symptoms due to an imbalance in the arachidonic acid pathway, independently of their chemical structure...
September 28, 2016: Current Pharmaceutical Design
Kai Ma, Ruirui Xing, Ti-Feng Jiao, Guizhi Shen, Chengjun Chen, Junbai Li, Xuehai Yan
Self-assembling peptide-based materials are playing an important role in fabricating drug delivery carriers, however, they are often limited by several challenges, such as precise structure modulation, desirable nanoscale size and sufficient circulation lifetime in the body. To address this issue, herein one type of injectable dipeptide-based nanocarriers with well-modulated size and structure has been developed by adjusting glutaraldehyde (GA) assisted cationic dipeptide (CDP) assembly. After loading a model photosensitive drug (Ce6) and further decorating CDP nanoparticles (NPs) with heparin polymers (Hep), the desired dipeptide-based NPs are achieved with average diameter of 100 nm and surface charge of -25 mV, which are favorable for the enhanced permeability and retention effects...
October 25, 2016: ACS Applied Materials & Interfaces
Biswaranjan Mohanty, Martin L Williams, Bradley C Doak, Mansha Vazirani, Olga Ilyichova, Geqing Wang, Wolfgang Bermel, Jamie S Simpson, David K Chalmers, Glenn F King, Mehdi Mobli, Martin J Scanlon
We describe a general approach to determine the binding pose of small molecules in weakly bound protein-ligand complexes by deriving distance constraints between the ligand and methyl groups from all methyl-containing residues of the protein. We demonstrate that using a single sample, which can be prepared without the use of expensive precursors, it is possible to generate high-resolution data rapidly and obtain the resonance assignments of Ile, Leu, Val, Ala and Thr methyl groups using triple resonance scalar correlation data...
October 24, 2016: Journal of Biomolecular NMR
Barry C Jones, Helen Rollison, Susanne A Johansson, Kajsa P Kanebratt, Craig Lambert, Karthick Vishwanathan, Tommy B Andersson
Induction of cytochrome P450 (CYP) can impact the efficacy and safety of a drug molecule upon multiple dosing of co-administered drugs. This strategy is focused on CYP3A since the majority of clinically relevant cases of CYP induction are related to this enzyme. However, the in vitro evaluation of induction is applicable to other CYP enzymes but the in vivo relevance cannot be assessed because the scarcity of relevant clinical data. In the pre-clinical phase, compounds are screened using PXR reporter gene assay and, if necessary, structure-activity relationships (SAR) are developed...
October 24, 2016: Drug Metabolism and Disposition: the Biological Fate of Chemicals
Castrese Morrone, Riccardo Miggiano, Mario Serpe, Alberto Massarotti, Anna Valenti, Giovanni Del Monaco, Mosè Rossi, Franca Rossi, Menico Rizzi, Giuseppe Perugino, Maria Ciaramella
BACKGROUND: Alkylated DNA-protein alkyltransferases (AGTs) are conserved proteins that repair alkylation damage in DNA by using a single-step mechanism leading to irreversible alkylation of the catalytic cysteine in the active site. Trans-alkylation induces inactivation and destabilization of the protein, both in vitro and in vivo, likely triggering conformational changes. A complete picture of structural rearrangements occurring during the reaction cycle is missing, despite considerable interest raised by the peculiarity of AGT reaction, and the contribution of a functional AGT in limiting the efficacy of chemotherapy with alkylating drugs...
October 21, 2016: Biochimica et Biophysica Acta
Cristina Prat, Alicia Lacoma
BACKGROUND: Acute and chronic respiratory tract infections are a common cause of inappropriate antimicrobial prescription. Antimicrobial therapy leads to the development of resistance and the emergence of opportunistic pathogens that substitute the indigenous microbiota. METHODS: This review explores the major challenges and lines of research to adequately establish the clinical role of bacteria and the indications for antimicrobial treatment, and reviews novel therapeutic approaches...
October 2016: International Journal of Infectious Diseases: IJID
Don C Des Jarlais, Kamyar Arasteh, Jonathan Feelemyer, Courtney McKnight, David M Barnes, Susan Tross, David C Perlman, Aimee N C Campbell, Hannah L F Cooper, Holly Hagan
OBJECTIVES: Transitioning from injecting to non-injecting routes of drug administration can provide important individual and community health benefits. We assessed characteristics of persons who had ceased injecting while continuing to use heroin and/or cocaine in New York City. METHODS: We recruited subjects entering Mount Sinai Beth Israel detoxification and methadone maintenance programs between 2011 and 2015. Demographic information, drug use histories, sexual behaviors, and "reverse transitions" from injecting to non-injecting drug use were assessed in structured face-to-face interviews...
December 2016: Journal of Substance Abuse Treatment
Chang Chen, Ariane Wohlfarth, Hui Xu, Dan Su, Xin Wang, Hongliang Jiang, Yulin Feng, Mingshe Zhu
A novel analytical workflow was developed and applied for the detection and identification of unknown xenobiotics in biological samples. High-resolution mass spectrometry (HRMS)-based data-independent MS(E) acquisition was employed to record full scan MS and fragment spectral datasets of test and control samples. Then, an untargeted data-mining technique, background subtraction, was utilized to find xenobiotics present only in test samples. Structural elucidation of the detected xenobiotics was accomplished by database search, spectral interpretation, and/or comparison with reference standards...
November 9, 2016: Analytica Chimica Acta
Martin Eisenberger, Alan Bulava, Josef Kautzner, Petr Neuzil, Ales Mokracek, Jiri Hanis, Ladislav Dusek
BACKGROUND: Atrial fibrillation is common in patients with structural heart disease who are undergoing cardiac surgery. Surgical CryoMaze has been shown to be an effective treatment in several trials, but success rates have varied considerably, between 47-95 %. The sequential hybrid approach, combining surgical CryoMaze followed by radiofrequency catheter ablation, can achieve high freedom from atrial arrhythmias, even when rigorous methods to detect arrhythmias after the procedure are used...
October 24, 2016: Trials
Guang-Hui Ma, Yan Ye, Dan Zhang, Xin Xu, Pei Si, Jian-Long Peng, Yong-Long Xiao, Rui-Yuan Cao, Yu-Ling Yin, Jing Chen, Lin-Xiang Zhao, Yu Zhou, Wu Zhong, Hong Liu, Xiao-Min Luo, Li-Li Chen, Xu Shen
Hand, foot and mouth disease (HFMD) is a serious, highly contagious disease. HFMD caused by Enterovirus 71 (EV71), results in severe complications and even death. The pivotal role of EV71 3C(pro) in the viral life cycle makes it an attractive target for drug discovery and development to treat HFMD. In this study, we identified novel EV71 3C(pro) inhibitors by docking-based virtual screening. Totally 50 compounds were selected to test their inhibitory activity against EV71 3C(pro). The best inhibitor DC07090 exhibited the inhibition potency with an IC50 value of 21...
October 11, 2016: European Journal of Medicinal Chemistry
Lixia Yuan, Min Liu, Guiqin Liu, Dacheng Li, Zhengping Wang, Bingquan Wang, Jun Han, Min Zhang
Combination therapy with more than one therapeutic agent can improve therapeutic efficiency and decrease drug resistance. In this study, the interactions of human serum albumin (HSA) with individual or combined anticancer drugs, (-)-epigallocatechin-3-gallate (EGCG) and 5-fluorouracil (FU), were investigated by fluorescence and circular dichroism (CD) spectroscopy. The results demonstrated that the interaction of EGCG or FU with HSA is a process of static quenching and EGCG formed a more stable complex. The competitive experiments of site markers suggested that both anti-carcinogens mainly bound to site I (subdomain IIA)...
October 18, 2016: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
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