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https://www.readbyqxmd.com/read/27921997/comparative-molecular-dynamics-study-of-dimeric-and-monomeric-forms-of-hiv-1-protease-in-ligand-bound-and-unbound-state
#1
Monikaben Padariya, Umesh Kalathiya
Human immunodeficiency virus type 1 protease is a viral-encoded enzyme and it is essential for replication and assembly of the virus. Inactivation of HIV-1 protease causes production of immature, noninfectious viral particles and thus HIV-1 protease is an attractive target in anti-AIDS drug design. In our current work, we performed molecular dynamics (MD) calculations (500 ns) for two different ligands (COM5 - designed in our previous study, and Darunavir) and made effort to understand dynamics behaviour of our designed compound COM5...
December 6, 2016: General Physiology and Biophysics
https://www.readbyqxmd.com/read/27921633/healthcare-resources-are-inadequate-to-address-the-burden-of-illness-among-hiv-infected-male-prisoners-in-malaysia
#2
Joseph Bick, Gabriel Culbert, Haider A Al-Darraji, Clayton Koh, Veena Pillai, Adeeba Kamarulzaman, Frederick Altice
Purpose Criminalization of drug use in Malaysia has concentrated people who inject drugs (PWID) and people living with HIV into prisons where health services are minimal and HIV-related mortality is high. Few studies have comprehensively assessed the complex health needs of this population. The paper aims to discuss these issues. Design/methodology/approach From October 2012 through March 2013, 221 sequentially selected HIV-infected male prisoners underwent a comprehensive health assessment that included a structured history, physical examination, and clinically indicated diagnostic studies...
December 19, 2016: International Journal of Prisoner Health
https://www.readbyqxmd.com/read/27921393/the-role-of-the-microvascular-network-structure-on-diffusion-and-consumption-of-anti-cancer-drugs
#3
P Mascheroni, R Penta
We investigate the impact of microvascular geometry on the transport of drugs in solid tumors, focusing on the diffusion and consumption phenomena. We embrace recent advances in the asymptotic homogenization literature starting from a double Darcy, double advection-diffusion-reaction system of partial differential equations that is obtained exploiting the sharp length separation between the intercapillary distance and the average tumor size. The geometric information on the microvascular network is encoded into effective hydraulic conductivities and diffusivities, which are numerically computed by solving periodic cell problems on appropriate microscale representative cells...
December 6, 2016: International Journal for Numerical Methods in Biomedical Engineering
https://www.readbyqxmd.com/read/27921334/synacton-and-individual-activity-of-synthetic-and-natural-corticotropins
#4
T V Vyunova, L A Andreeva, K V Shevchenko, N F Myasoedov
Short endogenous peptides represent one of the most important constituents of the mammalian body's general regulatory system. Some synthesized analogs and modified natural peptides (eg, corticotropins) also show high biological activity. Nevertheless, the mechanism of action of regulatory peptides remains unclear. To explain the effects of peptides of intermolecular processes, the hypothesis that a synactonal mechanism underlies the action of regulatory peptides, exemplified by the heptapeptide Semax, has been proposed...
December 6, 2016: Journal of Molecular Recognition: JMR
https://www.readbyqxmd.com/read/27920755/finding-potential-therapeutic-targets-against-shigella-flexneri-through-proteome-exploration
#5
Mohammad Uzzal Hossain, Md Arif Khan, Abu Hashem, Md Monirul Islam, Mohammad Neaz Morshed, Chaman Ara Keya, Md Salimullah
Background:Shigella flexneri is a gram negative bacteria that causes the infectious disease "shigellosis." S. flexneri is responsible for developing diarrhea, fever, and stomach cramps in human. Antibiotics are mostly given to patients infected with shigella. Resistance to antibiotics can hinder its treatment significantly. Upon identification of essential therapeutic targets, vaccine and drug could be effective therapy for the treatment of shigellosis. Methods: The study was designed for the identification and qualitative characterization for potential drug targets from S...
2016: Frontiers in Microbiology
https://www.readbyqxmd.com/read/27920544/pharmaceutical-interventions-in-the-management-of-tuberculosis-in-a-pneumophtisiology-department-ivory-coast
#6
Danho Pascal Abrogoua, Boua Alexis Thierry Kamenan, Brou Jean Marcel Ahui, Elisée Doffou
OBJECTIVES: This study aims to analyze the profile and relevance of pharmaceutical interventions (PIs) in the management of tuberculosis (TB) at inpatient settings. PATIENTS AND METHODS: Cross-sectional descriptive study conducted from March to December 2014 within the inpatient unit of pneumophtisiology department, Ivory Coast. Information collected was based on the classification of drug-related problems (DRPs) and PIs outlined by the French Society of Clinical Pharmacy...
2016: Therapeutics and Clinical Risk Management
https://www.readbyqxmd.com/read/27920147/accumbens-nnos-interneurons-regulate-cocaine-relapse
#7
Alexander C W Smith, Michael D Scofield, Jasper A Heinsbroek, Cassandra D Gipson, Daniela Neuhofer, Doug J Roberts-Wolfe, Sade Spencer, Neringa M Stankeviciute, Rachel Smith, Nicholas P Allen, Melissa R Lorang, William C Griffin, Heather A Boger, Peter W Kalivas
: Relapse to drug use can be initiated by drug-associated cues. The intensity of cue-induced relapse is correlated with the induction of transient synaptic potentiation (t-SP) at glutamatergic synapses on medium spiny neurons (MSNs) in the nucleus accumbens core (NAcore), and requires spillover of glutamate from prefrontal cortical afferents. We used a rodent self-administration/reinstatement model of relapse to show that cue-induced t-SP and reinstated cocaine-seeking result from glutamate spillover initiating a metabotropic glutamate receptor 5 (mGluR5)-dependent increase in nitric oxide (NO) production...
December 5, 2016: Journal of Neuroscience: the Official Journal of the Society for Neuroscience
https://www.readbyqxmd.com/read/27919897/genetic-evidence-for-cytochrome-b-qi-site-inhibition-by-4-1h-quinolone-3-diarylethers-and-antimycin-in-toxoplasma-gondii
#8
P Holland Alday, Igor Bruzual, Aaron Nilsen, Sovitj Pou, Rolf Winter, Choukri Ben Mamoun, Michael K Riscoe, J Stone Doggett
Toxoplasma gondii is an apicomplexan parasite that causes fatal and debilitating brain and eye disease. Endochin-like-quinolones (ELQs) are preclinical compounds that are efficacious against apicomplexan-caused diseases including toxoplasmosis, malaria and babesiosis. Of the ELQs, ELQ-316 has demonstrated the greatest efficacy against acute and chronic experimental toxoplasmosis. Although genetic analyses in other organisms have highlighted the importance of the cytochrome bc1 complex Qi site for ELQ sensitivity, the mechanism of action of ELQs against T...
December 5, 2016: Antimicrobial Agents and Chemotherapy
https://www.readbyqxmd.com/read/27919891/structure-activity-relationships-of-a-series-of-echinocandins-and-the-discovery-of-cd101-a-highly-stable-and-soluble-echinocandin-with-distinctive-pharmacokinetic-properties
#9
Kenneth D James, Christopher P Laudeman, Navdeep B Malkar, Radha Krishnan, Karen Polowy
Echinocandins are first-line therapy for candidemia and invasive candidiasis. They are generally safe with few drug interactions, but the stability and pharmacokinetic properties of currently approved echinocandins are such that each was developed for daily intravenous infusion. We sought to discover a novel echinocandin with properties that would enable more flexible dosing regimens, alternate routes of delivery, and expanded utility. Derivatives of known echinocandin scaffolds were generated, and an iterative process of design and screening led to the discovery of CD101, a novel echinocandin that has since demonstrated improved chemical stability and pharmacokinetics...
December 5, 2016: Antimicrobial Agents and Chemotherapy
https://www.readbyqxmd.com/read/27919806/are-placebo-and-drug-specific-effects-additive-questioning-basic-assumptions-of-double-blinded-randomized-clinical-trials-and-presenting-novel-study-designs
#10
REVIEW
Tobias Kube, Winfried Rief
Double-blinded randomized clinical trials (RCTs) assume that pharmacological interventions have drug-specific and unspecific components. Traditional RCTs postulate an additivity of these two components. In this review, we provide evidence from both clinical trials and experimental studies that questions this 'additive model'. Given that the evaluation of drug treatments in RCTs is based on the assumption of additivity, its violation has far-reaching consequences. Therefore, we discuss an interactive model that, in contrast to the additive model, considers interactions between placebo and drug-specific effects...
December 2, 2016: Drug Discovery Today
https://www.readbyqxmd.com/read/27919795/current-and-novel-insights-into-the-neurophysiology-of-migraine-and-its-implications-for-therapeutics
#11
REVIEW
Simon Akerman, Marcela Romero-Reyes, Philip R Holland
Migraine headache and its associated symptoms have plagued humans for two millennia. It is manifest throughout the world, and affects more than 1/6 of the global population. It is the most common brain disorder, and is characterized by moderate to severe unilateral headache that is accompanied by vomiting, nausea, photophobia, phonophobia, and other hypersensitive symptoms of the senses. While there is still a clear lack of understanding of its neurophysiology, it is beginning to be understood, and it seems to suggest migraine is a disorder of brain sensory processing, characterized by a generalized neuronal hyperexcitability...
December 2, 2016: Pharmacology & Therapeutics
https://www.readbyqxmd.com/read/27919729/noradrenergic-modulation-of-evoked-dopamine-release-and-ph-shift-in-the-mouse-dorsal-hippocampus-and-ventral-striatum
#12
Adam Z Weitemier, Thomas J McHugh
Rapid monoamine release in the dorsal hippocampus is not well characterized, despite its postulated role in modulating fast hippocampal circuit dynamics. We measured monoamine release in the dorsal hippocampus upon stimulation of the ventral tegmental area (VTA) with fast-scan cyclic voltammetry in anesthetized norepinephrine-depleted and non-depleted mice. Within the hippocampus, norepinephrine depletion altered the ability of α2 adrenergic compounds and transporter blockers to modulate the small, evoked monoamine signal...
December 2, 2016: Brain Research
https://www.readbyqxmd.com/read/27919396/think-time-a-novel-approach-to-analysis-of-clinicians-behavior-after-reduction-of-drug-drug-interaction-alerts
#13
Richard Schreiber, Julia A Gregoire, Jacob E Shaha, Steven H Shaha
OBJECTIVES: Pharmacologic interaction alerting offers the potential for safer medication prescribing, but research reveals persistent concerns regarding alert fatigue. Research studies have tried various strategies to resolve this problem, with low overall success. We examined the effects of targeted alert reduction on clinician behavior in a resource constrained hospital. METHODS: A physician and a pharmacy informaticist reduced alert levels of several drug-drug interactions (DDI) that clinicians almost always overrode with approval from and knowledge of the medical staff...
January 2017: International Journal of Medical Informatics
https://www.readbyqxmd.com/read/27919368/clinical-reasoning-in-the-context-of-active-decision-support-during-medication-prescribing
#14
Jan Horsky, Jos Aarts, Leonie Verheul, Diane L Seger, Heleen van der Sijs, David W Bates
OBJECTIVE: Describe and analyze reasoning patterns of clinicians responding to drug-drug interaction alerts in order to understand the role of patient-specific information in the decision-making process about the risks and benefits of medication therapy. Insights could be used to inform the design of decision-support interventions. METHODS: Thirty-two clinicians working with five EHRs in two countries completed sets of six medication orders each and responded to high- and low-severity drug-drug interaction alerts while verbalizing their thoughts in a standard think-aloud protocol...
January 2017: International Journal of Medical Informatics
https://www.readbyqxmd.com/read/27919216/topoisomerase-ii-inhibitors-and-poisons-and-the-influence-of-cell-cycle-checkpoints
#15
Nicholas D Arcy, Brian Gabrielli
Interactions between the decatenation checkpoint and Topoisomerase II (TopoII) are vital for maintaining integrity of the genome. Agents that target this enzyme have been in clinical use in cancer therapy for over 30 years with great success. The types of compounds that have been developed to target TopoII are broadly divided into poisons and catalytic inhibitors. The TopoII poisons are in clinical use as anti-cancer therapies, although in common to most chemotherapeutic agents, they display considerable normal tissue toxicity...
December 5, 2016: Current Medicinal Chemistry
https://www.readbyqxmd.com/read/27919190/investigation-of-the-influence-of-glycyrrhizin-on-the-pharmacokinetics-of-celastrol-in-rats-using-lc-ms-and-its-potential-mechanism
#16
Guangkui Yan, Hanhua Zhang, Wei Wang, Yuan Li, Chenghuang Mao, Mingqiao Fang, Xianhong Yi, Jingdong Zhang
1. The aim of this study was to investigate the effects of glycyrrhizin on the pharmacokinetics of celastrol in rats. 2. Twelve male Sprague-Dawley rats were randomly assigned to two groups: control group and test group. Test group was pretreated with glycyrrhizin at a dose of 100 mg/kg/day for 10 days, and then the two groups were orally administered with celastrol at a dose of 1 mg/kg. The concentration of celastrol was determined using a sensitive and reliable LC-MS method. 3. The results showed that glycyrrhizin could significantly decrease the plasma concentration (from 64...
December 5, 2016: Xenobiotica; the Fate of Foreign Compounds in Biological Systems
https://www.readbyqxmd.com/read/27919007/challenges-in-assignment-of-allosteric-effects-in-cytochrome-p450-catalyzed-substrate-oxidations-to-structural-dynamics-in-the-hemoprotein-architecture
#17
Peter Hlavica
Cytochrome P450s (CYP) represent a superfamily of b-type hemoproteins catalyzing NAD(P)H-dependent oxidative biotransformation of a vast array of natural and xenobiotic compounds. Many eu- and prokaryotic members of this class of monooxygenases display complex non-Michaelis-Menten saturation kinetics, suggestive of homo-/heterotropic cooperativity arising from substrate-/effector-induced allosteric interactions. Here, the paradigm of multiple-ligand occupancy of the catalytic pocket in combination with enzyme oligomerization provides the most favored explanations for the atypical kinetic patterns...
November 25, 2016: Journal of Inorganic Biochemistry
https://www.readbyqxmd.com/read/27918888/online-continuing-interprofessional-education-on-hospital-acquired-infections-for-latin-america
#18
Julio C Medina-Presentado, Alvaro Margolis, Lucia Teixeira, L Lorier, Ana C Gales, Graciela Pérez Sartori, Maura S Oliveira, Verónica Seija, Daniela Paciel, Rafael Vignoli, Silvia Guerra, Henry Albornoz, Zaida Arteta, Antonio Lopez-Arredondo, Sofía García
INTRODUCTION: Latin America is a large and diverse region, comprising more than 600 million inhabitants and one million physicians in over 20 countries. Resistance to antibacterial drugs is particularly important in the region. This paper describes the design, implementation and results of an international bi-lingual (Spanish and Portuguese) online continuing interprofessional interactive educational program on hospital-acquired infections and antimicrobial resistance for Latin America, supported by the American Society for Microbiology...
December 2, 2016: Brazilian Journal of Infectious Diseases
https://www.readbyqxmd.com/read/27918644/self-assembled-supramolecular-nanogels-as-a-safe-and-effective-drug-delivery-vector-for-cancer-therapy
#19
Chih-Chia Cheng, Mei-Chih Liang, Zhi-Sheng Liao, Jyun-Jie Huang, Duu-Jong Lee
Simple construction and manipulation of low-molecular-weight supramolecular nanogels, based on the introduction of multiple hydrogen bonding interactions, with the desired physical properties to achieve effective and safe delivery of drugs for cancer therapy remain highly challenging. Herein, a novel supramolecular oligomer cytosine (Cy)-polypropylene glycol containing self-complementary multiple hydrogen-bonded Cy moieties is developed, which undergoes spontaneous self-assembly to form nanosized particles in an aqueous environment...
December 5, 2016: Macromolecular Bioscience
https://www.readbyqxmd.com/read/27918545/warfarin-traps-human-vitamin-k-epoxide-reductase-in-an-intermediate-state-during-electron-transfer
#20
Guomin Shen, Weidong Cui, Hao Zhang, Fengbo Zhou, Wei Huang, Qian Liu, Yihu Yang, Shuang Li, Gregory R Bowman, J Evan Sadler, Michael L Gross, Weikai Li
Although warfarin is the most widely used anticoagulant worldwide, the mechanism by which warfarin inhibits its target, human vitamin K epoxide reductase (hVKOR), remains unclear. Here we show that warfarin blocks a dynamic electron-transfer process in hVKOR. A major fraction of cellular hVKOR is in an intermediate redox state containing a Cys51-Cys132 disulfide, a characteristic accommodated by a four-transmembrane-helix structure of hVKOR. Warfarin selectively inhibits this major cellular form of hVKOR, whereas disruption of the Cys51-Cys132 disulfide impairs warfarin binding and causes warfarin resistance...
December 5, 2016: Nature Structural & Molecular Biology
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