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Drug design

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https://www.readbyqxmd.com/read/28939533/comparative-mapping-of-on-targets-and-off-targets-for-the-discovery-of-anti-trypanosomatid-folate-pathway-inhibitors
#1
Joanna Panecka-Hofman, Ina Pöhner, Francesca Spyrakis, Talia Zeppelin, Flavio Di Pisa, Lucia Dello Iacono, Alessio Bonucci, Antonio Quotadamo, Alberto Venturelli, Stefano Mangani, Maria Paola Costi, Rebecca C Wade
BACKGROUND: Multi-target approaches are necessary to properly analyze or modify the function of a biochemical pathway or a protein family. An example of such a problem is the repurposing of the known human anti-cancer drugs, antifolates, as selective anti-parasitic agents. This requires considering a set of experimentally validated protein targets in the folate pathway of major pathogenic trypanosomatid parasites and humans: (i) the primary parasite on-targets: pteridine reductase 1 (PTR1) (absent in humans) and bifunctional dihydrofolate reductase-thymidylate synthase (DHFR-TS), (ii) the primary off-targets: human DHFR and TS, and (iii) the secondary on-target: human folate receptor β, a folate/antifolate transporter...
September 20, 2017: Biochimica et Biophysica Acta
https://www.readbyqxmd.com/read/28938732/prevalence-of-occult-leiomyosarcomas-and-atypical-leiomyomas-after-laparoscopic-morcellation-of-leiomyomas-in-reproductive-age-women
#2
G Pados, D Tsolakidis, V Theodoulidis, A Makedos, T Zaramboukas, B Tarlatzis
STUDY QUESTION: What is the prevalence of leiomyosarcomas and atypical leiomyomas after laparoscopic morcellation of fibroids in reproductive age women? SUMMARY ANSWER: No case of leiomyosarcomas but seven atypical leiomyomas were found in 1216 subjects. WHAT IS KNOWN ALREADY: Although uterine sarcoma is a rare entity affecting usually older peri- or post-menopausal women, the Food and Drug Administration discourages use of laparoscopic power morcellation of uterine fibroids...
October 1, 2017: Human Reproduction
https://www.readbyqxmd.com/read/28938517/green-tea-camellia-sinensis-and-l-theanine-medicinal-values-and-beneficial-applications-in-humans-a-comprehensive-review
#3
REVIEW
Muhammad Saeed, Muhammad Naveed, Muhammad Arif, Mohib Ullah Kakar, Robina Manzoor, Mohamed Ezzat Abd El-Hack, Mahmoud Alagawany, Ruchi Tiwari, Rekha Khandia, Ashok Munjal, Kumaragurubaran Karthik, Kuldeep Dhama, Hafiz M N Iqbal, Maryam Dadar, Chao Sun
Green tea (Camellia sinensis) is a famous herb, and its extract has been extensively used in traditional Chinese medicinal system. In this context, several studies have revealed its health benefits and medicinal potentialities for several ailments. With ever increasing scientific knowledge, search for safer, potential and novel type of health-related supplements quest, scientists are re-directing their research interests to explore natural resources i.e. medicinal herbs/plant derived compounds. Green tea consumption has gained a special attention and popularity in the modern era of changing lifestyle...
September 18, 2017: Biomedicine & Pharmacotherapy, Biomédecine & Pharmacothérapie
https://www.readbyqxmd.com/read/28938069/molecular-recognition-of-agonists-and-antagonists-by-the-nucleotide-activated-g-protein-coupled-p2y2-receptor
#4
Muhammad Rafehi, Alexander Neumann, Younis Baqi, Enas M Malik, Michael Wiese, Vigneshwaran Namasivayam, Christa E Müller
A homology model of the nucleotide-activated P2Y2R was created based on the X-ray structures of the P2Y1 and P2Y12 receptors. Docking studies were performed, and receptor mutants were created to probe the identified binding interactions. Mutation of residues predicted to interact with the ribose (Arg110) and the phosphates of the nucleotide agonists (Arg265, Arg292) or that contribute indirectly to binding (Tyr288) abolished activity. The Y114F, R194A, and F261A mutations led to inactivity of diadenosine tetraphosphate and to a reduced response of UTP...
September 22, 2017: Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/28937886/effectiveness-of-biology-based-methods-for-inhibiting-orthodontic-tooth-movement-a-systematic-review
#5
M Cadenas de Llano-Pérula, R M Yañez-Vico, E Solano-Reina, J C Palma-Fernandez, A Iglesias-Linares
INTRODUCTION: Several experimental studies in the literature have tested different biology-based methods for inhibiting or decreasing orthodontic tooth movement (OTM) in humans. This systematic review investigated the effects of these interventions on the rate of tooth movement. STUDY DESIGN: Electronic [MedLine; SCOPUS; Cochrane Library; OpenGrey;Web of Science] and manual searches were conducted up to January 26th, 2016 in order to identify publications of clinical trials that compared the decreasing or inhibiting effects of different biology-based methods over OTM in humans...
September 22, 2017: Journal of Clinical Pediatric Dentistry
https://www.readbyqxmd.com/read/28937673/catalytic-asymmetric-trifluoromethylthiolation-via-enantioselective-2-3-sigmatropic-rearrangement-of-sulfonium-ylides
#6
Zhikun Zhang, Zhe Sheng, Weizhi Yu, Guojiao Wu, Rui Zhang, Wen-Dao Chu, Yan Zhang, Jianbo Wang
The trifluoromethylthio (SCF3) functional group has been of increasing importance in drug design and development as a consequence of its unique electronic properties and high stability coupled with its high lipophilicity. As a result, methods to introduce this highly electronegative functional group have attracted considerable attention in recent years. Although significant progress has been made in the introduction of SCF3 functionality into a variety of molecules, there remain significant challenges regarding the enantioselective synthesis of SCF3-containing compounds...
October 2017: Nature Chemistry
https://www.readbyqxmd.com/read/28937657/synthesis-of-2-4-diaminopyrimidine-core-based-derivatives-and-biological-evaluation-of-their-anti-tubercular-activities
#7
Yifan Ouyang, Hao Yang, Peng Zhang, Yu Wang, Sargit Kaur, Xuanli Zhu, Zhe Wang, Yutong Sun, Wei Hong, Yun Fong Ngeow, Hao Wang
Tuberculosis (TB) is a chronic, potentially fatal disease caused by Mycobacterium tuberculosis (Mtb). The dihyrofolate reductase in Mtb (mt-DHFR) is believed to be an important drug target in anti-TB drug development. This enzyme contains a glycerol (GOL) binding site, which is assumed to be a useful site to improve the selectivity towards human dihyrofolate reductase (h-DHFR). There have been previous attempts to design drugs targeting the GOL binding site, but the designed compounds contain a hydrophilic group, which may prevent the compounds from crossing the cell wall of Mtb to function at the whole cell level...
September 22, 2017: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
https://www.readbyqxmd.com/read/28937226/diblock-terpolymers-are-tunable-and-ph-responsive-vehicles-to-increase-hydrophobic-drug-solubility-for-oral-administration
#8
Swapnil Tale, Anatolii A Purchel, Molly C Dalsin, Theresa M Reineke
Synthetic polymers offer tunable platforms to create new oral drug delivery vehicles (excipients) to increase solubility, supersaturation maintenance, and bioavailability of poorly aqueous soluble pharmaceutical candidates. Five well-defined diblock terpolymers were synthesized via reversible addition-fragmentation chain transfer polymerization (RAFT) and consist of a first block of either poly(ethylene-alt-propylene) (PEP), poly(N-isopropylacrylamide) (PNIPAm), or poly(N,N-diethylaminoethyl methacrylate) (PDEAEMA) and a second hydrophilic block consisting of a gradient copolymer of N,N-dimethylacrylamide (DMA) and 2-methacrylamidotrehalose (MAT)...
September 22, 2017: Molecular Pharmaceutics
https://www.readbyqxmd.com/read/28936832/-clinical-medication-characteristics-of-shuxuening-injection-in-treatment-of-cerebral-infarction-research-based-on-registration
#9
Jun-Jie Jiang, Yan-Ming Xie, Yin Zhang, Yi-Kai Zhang, Zuo-Ming Wang, Bing Han
To understand the medication characteristics of Xingxue@Shuxuening solutions in the real world, multi-center, large-sample-size registration design method is adopted in this study. Between October 2012 and October 2015, hospitalized patients in 27 medical institutions who used Shuxuening and diagnosed as cerebral infarction were observed, including their general information, diagnosis information and medication information. Totally 9 473 cases of cerebral infarction were included, with old people as the majority, and males were slightly more men than females; they were complicated with coronary heart disease, vertebrobasilar artery insufficiency, transient brain ischemia and other cerebrovascular diseases; the medication duration was mostly within 14 days; the dosage was mainly 8-20 mL; 0...
December 2016: Zhongguo Zhong Yao za Zhi, Zhongguo Zhongyao Zazhi, China Journal of Chinese Materia Medica
https://www.readbyqxmd.com/read/28936830/-registration-of-30-026-cases-of-shenqi-fuzheng-injection-combined-with-other-drugs-in-real-world
#10
Lian-Xin Wang, Yan-Ming Xie, Qing-Hua Ai, Qian Feng
Prospective, multi-center, large-sample and registered design was used to analyze the drug combination features of Shenqi Fuzheng injection in the real world clinical application, and comprehend the drug combination in the real world. A total of 30 026 patients with the use of Shenqi Fuzheng injection were registered, where the chemical drugs were used for 57 436 times (accounting for 82.76%), and the Chinese patent medicines were used for 11 962 times (accounting for 17.24%), mainly including anti-acid drugs and anti-ulcer drugs, nutritional agent, immune enhancement agent, etc...
December 2016: Zhongguo Zhong Yao za Zhi, Zhongguo Zhongyao Zazhi, China Journal of Chinese Materia Medica
https://www.readbyqxmd.com/read/28936829/-protocol-of-intensive-hospital-monitoring-with-long-follow-up-and-large-sample-diemailing-kudiezi-injection-as-example
#11
Xing Liao, Yan-Ming Xie, Gui-Qian Wang
This is a protocol of intensive hospital monitoring with long follow up and large sample of Diemailing Kudiezi injection, which aims to identify adverse drug reactions(ADRs) of Diemailing Kudiezi injection, including known incidence of adverse reactions, the incidence of new adverse reactions, the incidence of various ADR symptoms and the incidence of ADR among the sub populations; clarify the clinical features of ADRs of Diemailing Kudiezi injection; explore risk factors for ADRs; and analyze their usage in real world...
December 2016: Zhongguo Zhong Yao za Zhi, Zhongguo Zhongyao Zazhi, China Journal of Chinese Materia Medica
https://www.readbyqxmd.com/read/28936827/-core-elements-of-safety-monitoring-report-of-medicines-chinese-patent-medicines
#12
Gui-Qian Wang, Xing Liao, Yan-Ming Xie
Studies on post-marketing drug surveillance have become increasingly important in recent years. In particular, many researchers for traditional Chinese medicine have paid more attention to the safety of post-marketing Chinese patent medicines. Observational studies, like cohort study, registry study, and intensive hospital monitoring, were conducted to collect data on safety information. How to accurately report and assess these studies and let readers to completely understand relevant published reports and obtain transparent information about its methodology and findings remain unsolved...
December 2016: Zhongguo Zhong Yao za Zhi, Zhongguo Zhongyao Zazhi, China Journal of Chinese Materia Medica
https://www.readbyqxmd.com/read/28936554/preoperative-flurbiprofen-axetil-administration-for-acute-postoperative-pain-a-meta-analysis-of-randomized-controlled-trials
#13
Ke Wang, Jun Luo, Limin Zheng, Tao Luo
OBJECTIVE: Non-steroidal anti-inflammatory drugs have been shown to effectively decrease postoperative pain and reduce opioid requirements. Flurbiprofen axetil is an injectable non-selective cyclooxygenase inhibitor that has a high affinity for inflammatory tissues to achieve targeted drug therapy and prolonged duration of action. This meta-analysis examined the use of preoperative flurbiprofen axetil and its impact on postoperative analgesia. METHODS: An electronic literature search of the Library of PubMed, Cochrane CENTRAL, and EMBASE databases was conducted in Feb 2016...
September 21, 2017: Journal of Anesthesia
https://www.readbyqxmd.com/read/28936150/prevalence-of-poor-glycemic-and-blood-pressure-control-and-pattern-of-drug-use-among-primary-health-care-outpatients-in-al-ahsa-saudi-arabia
#14
Promise M Emeka, Ahmed Al Mukalaf, Hussien Al Helal, Tahir M Khan, Mishial A Almukalf
OBJECTIVES: To assess drug use pattern and the effect on glycemic and blood pressure (BP) control in type 2 diabetes mellitus (T2DM) and hypertensive patients. Furthermore, to evaluate the duration of drug use and antecedence in diagnosis. METHODOLOGY: A cross-sectional study design, comprising interview/questionnaire targeting outpatients attending primary health centers in Al Ahsa was adopted. During the interview, their fasting blood glucose, weight, and height were measured, along with their BP...
July 2017: International Journal of Health Sciences
https://www.readbyqxmd.com/read/28936051/bacterial-contamination-of-multi-dose-eye-drops-at-ophthalmology-department-university-of-gondar-northwest-ethiopia
#15
Asegedech Tsegaw, Asamere Tsegaw, Tefera Abula, Yared Assefa
PURPOSE: Ophthalmic solutions used for both diagnostic and therapeutic purposes were found to be contaminated with bacteria pathogens and caused serious ocular infections such as keratitis and endophthalmitis. The objective was to assess the magnitude and pattern of bacterial contamination of multi-dose ophthalmic medications and investigate the drug susceptibility pattern of the isolates in the Department of Ophthalmology at Gondar University Teaching Hospital. METHODS: A total of 100 ophthalmic medications in-use by patients and eye-care workers have been taken and cultured for potential bacterial contamination in the Microbiology Department after 1 week and >1 week of use...
April 2017: Middle East African Journal of Ophthalmology
https://www.readbyqxmd.com/read/28935919/split-dosing-of-artemisinins-does-not-improve-antimalarial-therapeutic-efficacy
#16
N J White, J Watson, E A Ashley
It has been suggested recently, based on pharmacokinetic-pharmacodynamic modelling exercises, that twice daily dosing of artemisinins increases malaria parasite killing and so could "dramatically enhance and restore drug effectiveness" in artemisinin resistant P. falciparum malaria infections. It was recommended that split dosing should be incorporated into all artemisinin combination regimen designs. To explain why parasite clearance rates were not faster with split dose regimens it was concluded that splenic malaria parasite clearance capacity was readily exceeded, resulting in the accumulation of dead parasites in the circulation, that parasite clearance was therefore an unreliable measure of drug efficacy, and instead that human immunity is the primary determinant of clearance rates...
September 21, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28935596/animal-models-for-evaluation-of-oral-delivery-of-biopharmaceuticals
#17
REVIEW
Stine Harloff-Helleberg, Line Hagner Nielsen, Hanne Mørck Nielsen
Biopharmaceuticals are increasingly important for patients and the pharmaceutical industry due to their ability to treat and, in some cases, even cure chronic and potentially life-threatening diseases. Most biopharmaceuticals are administered by injection, but intensive focus on development of systems for oral delivery of biopharmaceuticals may result in new treatment modalities to increase patient compliance and reduce product cost. In the preclinical development phase, use of experimental animal models is essential for evaluation of new formulation designs...
September 18, 2017: Journal of Controlled Release: Official Journal of the Controlled Release Society
https://www.readbyqxmd.com/read/28935541/a-novel-controlled-drug-delivery-system-based-on-alginate-hydrogel-chitosan-micelle-composites
#18
Zhaotong Cong, Yanbin Shi, Yang Wang, Yanhong Wang, Jing'e Niu, Nana Chen, Haoyue Xue
In this study, we present a novel cross-linked unimolecular micelle based on chitosan. For controlling drug delivery via oral administration, emodin (EMO) encapsulated micelles were loaded into sodium alginate hydrogel matrix to construct the pH-sensitive hydrogel/micelle composites. The optimized formulation of micelle that consists of 8.06% CaCl2, 1.71% chitosan and 26.52% β-GP was obtained by the combination of Box-Behnken experimental design and response surface methodology. The morphological analysis showed that the micelles exhibited a smaller diameter of about 80nm in aqueous solution, but dilated to 100-200nm in hydrogel owing to the formation of polyelectrolyte complexes...
September 18, 2017: International Journal of Biological Macromolecules
https://www.readbyqxmd.com/read/28935537/affibody-molecules-for-the-molecular-imaging-and-targeted-drug-delivery-in-the-management-of-breast-cancer
#19
REVIEW
Anindita De, Gowthamarajan Kuppusamy, Veera Venkata Satyanarayana Reddy Karri
Breast cancer is one of the leading reasons for the morbidity and mortality of cancer related death globally. The modern therapies are basically the combination of the breast-preserving surgeries or ablation with or without node biopsy or destroying the carcinoma cells adjuvant with chemotherapy, radiotherapy, hormonal or biological therapies depending upon the nature of the receptor of the cancerous cells, nature of the lymph node, as well as the tendency of the recurrence. For decade's carcinoma management suffered by the limitation of imagining, targeting and penetrability problem associated with management and cure of this deadly disease leads to unwanted chemo-toxicity and side effects...
September 18, 2017: International Journal of Biological Macromolecules
https://www.readbyqxmd.com/read/28935265/quinazolinone-based-rhodanine-3-acetic-acids-as-potent-aldose-reductase-inhibitors-synthesis-functional-evaluation-and-molecular-modeling-study
#20
Sherihan El-Sayed, Kamel Metwally, Abdalla A El-Shanawani, Lobna M Abdel-Aziz, Ahmed A El-Rashedy, Mahmoud E S Soliman, Luca Quattrini, Vito Coviello, Concettina la Motta
A series of quinazolinone-based rhodanine-3-acetic acids was synthesized and tested for in vitro aldose reductase inhibitory activity. All the target compounds displayed nanomolar activity against the target enzyme. Compounds 3a, 3b, and 3e exhibited almost 3-fold higher activity as compared to the only marketed reference drug epalrestat. Structure-activity relationship studies indicated that bulky substituents at the 3-phenyl ring of the quinazolinone moiety are generally not tolerated in the active site of the enzyme...
August 24, 2017: Bioorganic & Medicinal Chemistry Letters
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