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https://www.readbyqxmd.com/read/28346873/design-synthesis-docking-studies-and-biological-evaluation-of-novel-chalcone-derivatives-as-potential-histone-deacetylase-inhibitors
#1
Mamdouh F A Mohamed, Montaser Sh A Shaykoon, Mostafa H Abdelrahman, Bakheet E M Elsadek, Ahmed S Aboraia, Gamal El-Din A A Abuo-Rahma
A group of novel chalcone derivatives comprising hydroxamic acid or 2-aminobenzamide group as zinc binding groups (ZBG) were synthesized. The structure of the prepared compounds was fully characterized by IR, NMR and elemental microanalyses. Most of the tested compounds displayed strong to moderate HDAC inhibitory activity. Some of these compounds showed potent anti-proliferative activity against human HepG2, MCF-7 and HCT-116 cell lines. In particular, compounds 4a and 4b exhibited significant anti-proliferative activity against the three cell lines compared to SAHA as reference drug and displayed promising profile as anti-tumor candidates...
March 19, 2017: Bioorganic Chemistry
https://www.readbyqxmd.com/read/28346821/structure-activity-relationships-on-cynnamoyl-derivatives-as-inhibitors-of-p300-histone-acetyltransferase
#2
Valentina Noemi Madia, Rosaria Benedetti, Maria Letizia Barreca, Liza Ngo, Luca Pescatori, Antonella Messore, Giovanni Pupo, Francesco Saccoliti, Sergio Valente, Antonello Mai, Luigi Scipione, Yujun George Zheng, Cristina Tintori, Maurizio Botta, Violetta Cecchetti, Lucia Altucci, Roberto Di Santo, Roberta Costi
Human p300 is a polyhedric transcriptional coactivator, playing a crucial role by acetylating histones on specific lysine residues. A great deal of evidences shows that p300 is involved in several diseases as leukemia, tumors and viral infection. Its involvement in pleiotropic biological roles and connections to diseases provide the rationale as to how its modulation could represent an amenable drug target. Several p300 inhibitors (HATi) have been described so far, but all suffer from low potency, lack of specificity or low cell-permeability, highlighting the need to find more effective inhibitors...
March 27, 2017: ChemMedChem
https://www.readbyqxmd.com/read/28346786/break-down-in-order-to-build-up-decomposing-small-molecules-for-fragment-based-drug-design-with-emolfrag
#3
Tairan Liu, Misagh Naderi, Chris Alvin, Supratik Mukhopadhyay, Michal Brylinski
Constructing high-quality libraries of molecular building blocks is essential for successful fragment-based drug discovery. In this communication, we describe eMolFrag, a new open-source software to decompose organic compounds into non-redundant fragments retaining molecular connectivity information. Given a collection of molecules, eMolFrag generates a set of unique fragments comprising larger moieties, bricks, and smaller linkers connecting bricks. These building blocks can subsequently be used to construct virtual screening libraries for targeted drug discovery...
March 27, 2017: Journal of Chemical Information and Modeling
https://www.readbyqxmd.com/read/28346784/structure-determination-of-mycobacterium-tuberculosis-serine-protease-hip1-rv2224c
#4
Jacqueline Lara Naffin-Olivos, Andrew Daab, Andre White, Nathan Eric Goldfarb, Amy C Milne, Dali Liu, Jacqueline Baikovitz, Ben M Dunn, Jyothi Rengarajan, Gregory A Petsko, Dagmar Ringe
The Mycobacterium tuberculosis (Mtb) serine protease Hip1 (Hydrolase important for pathogenesis; Rv2224c) promotes tuberculosis (TB) pathogenesis by impairing host immune responses through proteolysis of a protein substrate, Mtb GroEL2. The cell surface localization of Hip1 and its immunomodulatory functions make Hip1 a good drug target for new adjunctive immune therapies for TB. Here we report the crystal structure of Hip1 to a resolution of 2.6 Å and the kinetic studies of the enzyme against model substrates and the protein GroEL2...
March 27, 2017: Biochemistry
https://www.readbyqxmd.com/read/28346390/the-effect-and-mechanism-of-transdermal-penetration-enhancement-of-fu-s-cupping-therapy-new-physical-penetration-technology-for-transdermal-administration-with-traditional-chinese-medicine-tcm-characteristics
#5
Wei-Jie Xie, Yong-Ping Zhang, Jian Xu, Xiao-Bo Sun, Fang-Fang Yang
BACKGROUND: In this paper, a new type of physical penetration technology for transdermal administration with traditional Chinese medicine (TCM) characteristics is presented. Fu's cupping therapy (FCT), was established and studied using in vitro and in vivo experiments and the penetration effect and mechanism of FCT physical penetration technology was preliminarily discussed. METHODS: With 1-(4-chlorobenzoyl)-5-methoxy-2-methylindole-3-ylacetic acid (indomethacin, IM) as a model drug, the establishment of high, medium, and low references was completed for the chemical permeation system via in vitro transdermal tests...
March 27, 2017: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
https://www.readbyqxmd.com/read/28346313/population-pharmacokinetics-of-gemcitabine-and-dfdu-in-pancreatic-cancer-patients-using-an-optimal-design-sparse-sampling-approach
#6
Cindy Serdjebi, Florence Gattacceca, Jean-François Seitz, Francine Fein, Johan Gagnière, Eric François, Abakar Abakar-Mahamat, Gael Deplanque, Madani Rachid, Bruno Lacarelle, Joseph Ciccolini, Laetitia Dahan
BACKGROUND: Gemcitabine remains a pillar in pancreatic cancer treatment. However, toxicities are frequently observed. Dose adjustment based on therapeutic drug monitoring might help decrease the occurrence of toxicities. In this context, this work aims at describing the pharmacokinetics (PK) of gemcitabine and its metabolite dFdU in pancreatic cancer patients and at identifying the main sources of their PK variability using a population pharmacokinetics approach, despite a sparse sampled-population and heterogeneous administration and sampling protocols...
March 24, 2017: Therapeutic Drug Monitoring
https://www.readbyqxmd.com/read/28346203/u-s-food-and-drug-administration-inspections-guide-to-a-successful-outcome-for-503a-sterile-compounding-pharmacies
#7
Doug Yoch
The reasons for which pharmaceutical compounding is the focus of intense state and federal scrutiny are now well known. Compounders are faced with an ever-increasing need to prove, by objective standards, the safety, purity, and potency of the formulations they dispense. They must also demonstrate their compliance with regulations often based on current good compounding practices designed for the pharmaceutical industry. In the U.S. today, rigorous unannounced state and federal inspections of compounding facilities are occurring more and more frequently...
March 2017: International Journal of Pharmaceutical Compounding
https://www.readbyqxmd.com/read/28346201/a-pilot-stability-study-of-dehydroepiandrosterone-rapid-dissolving-tablets-prepared-by-extemporaneous-compounding
#8
Steven D Rush, Charlene Vernak, Fang Zhao
Dehydroepiandrosterone supplementation is used to treat a variety of conditions. Rapid-dissolving tablets are a relatively novel choice for compounded dehydroepiandrosterone dosage forms. While rapid-dissolving tablets offer ease of administration, there are uncertainties about the physical and chemical stability of the drug and dosage form during preparation and over long-term storage. This study was designed to evaluate the stability of dehydroepiandrosterone rapid-dissolving tablets just after preparation and over six months of storage...
January 2017: International Journal of Pharmaceutical Compounding
https://www.readbyqxmd.com/read/28346088/a-1536-well-3d-viability-assay-to-assess-the-cytotoxic-effect-of-drugs-on-spheroids
#9
Franck Madoux, Allison Tanner, Michelle Vessels, Lynsey Willetts, Shurong Hou, Louis Scampavia, Timothy P Spicer
Evaluation of drug cytotoxicity traditionally relies on use of cell monolayers, which are easily miniaturized to the 1536-well plate format. Three-dimensional (3D) cell culture models have recently gained popularity thanks to their ability to better mimic the complexity of in vivo systems. Despite growing interest in these more physiologically relevant and highly predictive cell-based models for compound profiling and drug discovery, 3D assays are currently performed in a medium- to low-throughput format, either in 96-well or 384-well plates...
January 1, 2017: SLAS Discov
https://www.readbyqxmd.com/read/28345876/engineering-cellular-microenvironments-with-photo-and-enzymatically-responsive-hydrogels-toward-biomimetic-3d-cell-culture-models
#10
Roger Y Tam, Laura J Smith, Molly S Shoichet
Conventional cell culture techniques using 2D polystyrene or glass have provided great insight into key biochemical mechanisms responsible for cellular events such as cell proliferation, differentiation, and cell-cell interactions. However, the physical and chemical properties of 2D culture in vitro are dramatically different than those found in the native cellular microenvironment in vivo. Cells grown on 2D substrates differ significantly from those grown in vivo, and this explains, in part, why many promising drug candidates discovered through in vitro drug screening assays fail when they are translated to in vivo animal or human models...
March 27, 2017: Accounts of Chemical Research
https://www.readbyqxmd.com/read/28345667/the-toxicity-of-angiotensin-converting-enzyme-inhibitors-to-larvae-of-the-disease-vectors-aedes-aegypti-and-anopheles-gambiae
#11
Zatul-'Iffah Abu Hasan, Helen Williams, Nur M Ismail, Hidayatulfathi Othman, Gyles E Cozier, K Ravi Acharya, R Elwyn Isaac
The control of mosquitoes is threatened by the appearance of insecticide resistance and therefore new control chemicals are urgently required. Here we show that inhibitors of mosquito peptidyl dipeptidase, a peptidase related to mammalian angiotensin-converting enzyme (ACE), are insecticidal to larvae of the mosquitoes, Aedes aegypti and Anopheles gambiae. ACE inhibitors (captopril, fosinopril and fosinoprilat) and two peptides (trypsin-modulating oostatic factor/TMOF and a bradykinin-potentiating peptide, BPP-12b) were all inhibitors of the larval ACE activity of both mosquitoes...
March 27, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28345596/crystal-structure-of-zika-virus-ns5-rna-dependent-rna-polymerase
#12
Andre S Godoy, Gustavo M A Lima, Ketllyn I Z Oliveira, Naiara U Torres, Fernando V Maluf, Rafael V C Guido, Glaucius Oliva
The current Zika virus (ZIKV) outbreak became a global health threat of complex epidemiology and devastating neurological impacts, therefore requiring urgent efforts towards the development of novel efficacious and safe antiviral drugs. Due to its central role in RNA viral replication, the non-structural protein 5 (NS5) RNA-dependent RNA-polymerase (RdRp) is a prime target for drug discovery. Here we describe the crystal structure of the recombinant ZIKV NS5 RdRp domain at 1.9 Å resolution as a platform for structure-based drug design strategy...
March 27, 2017: Nature Communications
https://www.readbyqxmd.com/read/28345439/primary-nonadherence-to-overactive-bladder-medications-in-an-integrated-managed-care-health-care-system
#13
Nazia Rashid, Maria Vassilakis, Kathy J Lin, Rita Kristy, Daniel B Ng
BACKGROUND: Treatment for overactive bladder (OAB) remains suboptimal, in part because of patient nonadherence to medications. Primary nonadherence is when patients fail to pick up their initial prescriptions. OBJECTIVE: To measure primary nonadherence to OAB medications within 30 days of a first OAB prescription order using electronic medical records from a U.S. managed care health care system METHODS: A retrospective cohort study was conducted using electronic medical records from the Kaiser Permanente Southern California (KPSC) database to identify patients with new OAB prescriptions between January 1, 2007, and December 31, 2013...
April 2017: Journal of Managed Care & Specialty Pharmacy
https://www.readbyqxmd.com/read/28345435/predicting-adherence-and-persistence-with-oral-bisphosphonate-therapy-in-an-integrated-health-care-delivery-system
#14
Rita L Hui, Annette L Adams, Fang Niu, Bruce Ettinger, David K Yi, Malini Chandra, Joan C Lo
BACKGROUND: Examining drug exposure is essential to pharmacovigilance, especially for bisphosphonate (BP) therapy. OBJECTIVE: To examine differences in 4 measures of oral BP exposure: treatment discontinuation, adherence, persistence, and nonpersistence. METHODS: Among women aged ≥ 50 years who initiated oral BP therapy during 2002-2007 with at least 3 years of health plan membership follow-up, discontinuation was defined by evidence of no further treatment during the study observation period...
April 2017: Journal of Managed Care & Specialty Pharmacy
https://www.readbyqxmd.com/read/28345434/effect-of-diabetes-treatment-related-attributes-on-costs-to-type-2-diabetes-patients-in-a-real-world-population
#15
Jie Meng, Roman Casciano, Yi-Chien Lee, Lee Stern, Dmitry Gultyaev, Liyue Tong, Brice Kitio-Dschassi
BACKGROUND: Type 2 diabetes mellitus (T2DM) results in a substantial economic burden on patients, health care systems, and society. Most literature assessing the cost of T2DM focuses on the long-term complications of the disease, the association between glucose control and cost, and patient characteristics resulting in poor and costly outcomes. However, it is likely that attributes specific to diabetes therapy can affect the use of costly resources. OBJECTIVE: To estimate the effect of diabetes treatment-related attributes, such as improved efficacy, adherence, and reduced risk for hypoglycemia, on costs to T2DM patients...
April 2017: Journal of Managed Care & Specialty Pharmacy
https://www.readbyqxmd.com/read/28345368/sponsors-and-investigative-staffs-perceptions-of-the-current-investigational-new-drug-safety-reporting-process-in-oncology-trials
#16
Raymond Perez, Patrick Archdeacon, Nancy Roach, Robert Goodwin, Jonathan Jarow, Nina Stuccio, Annemarie Forrest
BACKGROUND/AIMS: The Food and Drug Administration's final rule on investigational new drug application safety reporting, effective from 28 March 2011, clarified the reporting requirements for serious and unexpected suspected adverse reactions occurring in clinical trials. The Clinical Trials Transformation Initiative released recommendations in 2013 to assist implementation of the final rule; however, anecdotal reports and data from a Food and Drug Administration audit indicated that a majority of reports being submitted were still uninformative and did not result in actionable changes...
March 1, 2017: Clinical Trials: Journal of the Society for Clinical Trials
https://www.readbyqxmd.com/read/28345177/pharmacogenomics-of-off-target-adrs
#17
REVIEW
Sarah L Garon, Rebecca K Pavlos, Katie D White, Nancy J Brown, Cosby A Stone, Elizabeth J Phillips
Off-target adverse drug reactions (ADRs) are associated with significant morbidity and costs to the healthcare system and their occurrence is not predictable based on the known pharmacological action of the drug's therapeutic effect. Off-target ADRs may or may not be associated with immunological memory although they can manifest with a variety of shared clinical features including maculopapular exanthema, severe cutaneous adverse reactions (SCARs), angioedema, pruritus, and bronchospasm. Discovery of specific genes associated with a particular ADR phenotype is a foundational component of clinical translation into screening programs for their prevention...
March 26, 2017: British Journal of Clinical Pharmacology
https://www.readbyqxmd.com/read/28345151/registries-in-european-post-marketing-surveillance-a-retrospective-analysis-of-centrally-approved-products-2005-2013
#18
Jacoline C Bouvy, Kevin Blake, Jim Slattery, Marie L De Bruin, Peter Arlett, Xavier Kurz
PURPOSE: Regulatory agencies and other stakeholders increasingly rely on data collected through registries to support their decision-making. Data from registries are a cornerstone of post-marketing surveillance for monitoring the use of medicines in clinical practice. This study was aimed at gaining further insight into the European Medicines Agency's (EMA) requests for new registries and registry studies using existing registries and to review the experience gained in their conduct. METHODS: European Public Assessment Reports were consulted to identify products for which a request for a registry was made as a condition of the marketing authorisation...
March 26, 2017: Pharmacoepidemiology and Drug Safety
https://www.readbyqxmd.com/read/28345030/wearable-disposable-sweat-based-glucose-monitoring-device-with-multistage-transdermal-drug-delivery-module
#19
Hyunjae Lee, Changyeong Song, Yong Seok Hong, Min Sung Kim, Hye Rim Cho, Taegyu Kang, Kwangsoo Shin, Seung Hong Choi, Taeghwan Hyeon, Dae-Hyeong Kim
Electrochemical analysis of sweat using soft bioelectronics on human skin provides a new route for noninvasive glucose monitoring without painful blood collection. However, sweat-based glucose sensing still faces many challenges, such as difficulty in sweat collection, activity variation of glucose oxidase due to lactic acid secretion and ambient temperature changes, and delamination of the enzyme when exposed to mechanical friction and skin deformation. Precise point-of-care therapy in response to the measured glucose levels is still very challenging...
March 2017: Science Advances
https://www.readbyqxmd.com/read/28345020/bacterial-carriers-for-glioblastoma-therapy
#20
Nalini Mehta, Johnathan G Lyon, Ketki Patil, Nassir Mokarram, Christine Kim, Ravi V Bellamkonda
Treatment of aggressive glioblastoma brain tumors is challenging, largely due to diffusion barriers preventing efficient drug dosing to tumors. To overcome these barriers, bacterial carriers that are actively motile and programmed to migrate and localize to tumor zones were designed. These carriers can induce apoptosis via hypoxia-controlled expression of a tumor suppressor protein p53 and a pro-apoptotic drug, Azurin. In a xenograft model of human glioblastoma in rats, bacterial carrier therapy conferred a significant survival benefit with 19% overall long-term survival of >100 days in treated animals relative to a median survival of 26 days in control untreated animals...
March 17, 2017: Molecular Therapy Oncolytics
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