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https://www.readbyqxmd.com/read/28822273/ligand-binding-characterization-of-simulated-%C3%AE-adrenergic-like-octopamine-receptor-in-schistocerca-gregaria-via-progressive-structure-simulation
#1
Hui-Meng Lu, Xiao-Li Lu, Jia-Hui Zhai, Ren-Bin Zhou, Yan-Li Qin, Jing-Di Li, Chen-Yan Zhang, Jian-Yu Shi
It is important to design insecticides having both low drug resistance and less undesirable toxicity for desert locust control. Specific GPCRs of Schistocerca gregaria, especially β-adrenergic-like octopamine receptor (SgOctβR), can be considered as its potential effective insecticide targets. However, either the unavailability of SgOctβR's structure or the inadequate capability of its sequence lead the development of insecticide for Schistocerca gregaria meets its plateau. To relax this difficulty, this paper develops a promising progressive structure simulation from SgOctβR's sequence, to its predicted structure of SgOctβR in vacuum, to its conformation as well as its complex with endogenous ligand octopamine in a solvent-membrane system...
July 27, 2017: Journal of Molecular Graphics & Modelling
https://www.readbyqxmd.com/read/28822269/correlation-of-cholinergic-drug-induced-quenching-of-acetylcholinesterase-bound-thioflavin-t-fluorescence-with-their-inhibition-activity
#2
Mullah Muhaiminul Islam, Mostofa Ataur Rohman, Arun Bahadur Gurung, Atanu Bhattacharjee, Kripamoy Aguan, Sivaprasad Mitra
The development of new acetylcholinesterase inhibitors (AChEIs) and subsequent assay of their inhibition efficiency is considered to be a key step for AD treatment. The fluorescence intensity of thioflavin-T (ThT) bound in the active site of acetylcholinesterase (AChE) quenches substantially in presence of standard AChEI drugs due to the dynamic replacement of the fluorophore from the AChE active site as confirmed from steady state emission as well as time-resolved fluorescence anisotropy measurement and molecular dynamics simulation in conjunction with docking calculation...
August 5, 2017: Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
https://www.readbyqxmd.com/read/28822171/-analysis-of-historical-origin-and-standardization-system-construction-of-citri-grandis-exocarpium
#3
Yi-Ping Yuan, Hua-Qiang Zhai, Zhao-Juan Guo, Li-Ting Kong, Xiao-Yu Jia, Ning-Ning Wang, Ying Dai, Pin-Hao Yu
To understand the history development and changes of Citri Grandis Exocarpium and initially establish its standard system after exploring the historical origins and modern development of Citri Grandis Exocarpium. In CNKI, Wanfang database and other academic search platforms were searched for literature on Citri Grandis Exocarpium and Chinese medicine standard system; the books related to its modern cultivation techniques and processing technology were also accessed, and after combining with the actual situation analysis, the prospective design of the standard system of Citri Grandis Exocarpium was finally established with research conclusion...
June 2017: Zhongguo Zhong Yao za Zhi, Zhongguo Zhongyao Zazhi, China Journal of Chinese Materia Medica
https://www.readbyqxmd.com/read/28822069/characterization-of-ofloxacin-interaction-with-mutated-a91v-quinolone-resistance-determining-region-of-dna-gyrase-in-mycobacterium-leprae-through-computational-simulation
#4
J Nisha, V Shanthi
Mycobacterium leprae, the causal agent of leprosy is non-cultivable in vitro. Thus, the assessment of antibiotic activity against Mycobacterium leprae depends primarily upon the time-consuming mouse footpad system. The GyrA protein of Mycobacterium leprae is the target of the antimycobacterial drug, Ofloxacin. In recent times, the GyrA mutation (A91V) has been found to be resistant to Ofloxacin. This phenomenon has necessitated the development of new, long-acting antimycobacterial compounds. The underlying mechanism of drug resistance is not completely known...
August 18, 2017: Cell Biochemistry and Biophysics
https://www.readbyqxmd.com/read/28821760/a-database-of-breast-oncogenic-specific-sirnas
#5
Atul Tyagi, Manoj Semwal, Ashok Sharma
Breast cancer is a serious problem causing the death of women across the world. At present, one of the major challenges is to design drugs to target breast cancer specific gene(s). RNA interference (RNAi) is an important technique for targeted gene silencing that may lead to promising novel therapeutic strategies for breast cancer. Therefore, identification of such molecules having high oncogene specificity is the need of the hour. Here, we have developed a database named as Breast Oncogenic Specific siRNAs (BOSS, http://bioinformatics...
August 18, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28821557/selected-alkylating-agents-can-overcome-drug-tolerance-of-g0-like-tumor-cells-and-eradicate-brca1-deficient-mammary-tumors-in-mice
#6
Marina Pajic, Sohvi Blatter, Charlotte Guyader, Maaike Gonggrijp, Ariena Kersbergen, Aslı Küçükosmanoğlu, Wendy Sol, Rinske Drost, Jos Jonkers, Piet Borst, Sven Rottenberg
We aimed to characterize and target drug-tolerant BRCA1-deficient tumor cells that cause residual disease and subsequent tumor relapse.<br /><br />Experimental Design: We studied responses to various mono- and bifunctional alkylating agents in a genetically engineered mouse model for BRCA1/p53-mutant breast cancer. Due to the large intragenic deletion of the Brca1 gene, no restoration of BRCA1 function is possible, and therefore no BRCA1-dependent acquired resistance occurs. To characterize the cell cycle stage from which Brca1(-/-);p53(-/-) mammary tumors arise after cisplatin treatment, we introduced the fluorescent ubiquitination-based cell cycle indicator (FUCCI) construct into the tumor cells...
August 18, 2017: Clinical Cancer Research: An Official Journal of the American Association for Cancer Research
https://www.readbyqxmd.com/read/28821556/dasatinib-reversibly-disrupts-endothelial-vascular-integrity-by-increasing-non-muscle-myosin-ii-contractility-in-a-rock-dependent-manner
#7
Anna Kreutzman, Beatriz Colom-Fernández, Ana Marcos Jiménez, Mette Ilander, Carlos Cuesta-Mateos, Yaiza Perez-García, Cristina Delgado Arévalo, Oscar Brück, Henna Hakanen, Jani Saarela, Alvaro Ortega-Carrión, Ana de Rosendo, Alba Juanes-García, Juan Luis Steegmann, Satu Mustjoki, Miguel Vicente-Manzanares, Cecilia Muñoz-Calleja
Purpose: Dasatinib is a short-acting dual ABL/SRC family tyrosine kinase inhibitor (TKI), which is frequently used to treat chronic myeloid leukemia. Although very effective, dasatinib often displays severe adverse effects, including pleural effusions and increased risk of bleeding primarily in the gastrointestinal tract. The actual causes of these side effects are currently undetermined. We hypothesize that endothelial cells (ECs) that line the inner walls of blood vessels and control the traffic to the underlying tissues, might be involved...
August 18, 2017: Clinical Cancer Research: An Official Journal of the American Association for Cancer Research
https://www.readbyqxmd.com/read/28821555/p53-non-genotoxic-activation-and-mtorc1-inhibition-lead-to-effective-combination-for-neuroblastoma-therapy
#8
Myrthala Moreno-Smith, Anna Lakoma, Zaowen Chen, Ling Tao, Kathleen A Scorsone, Linda Schild, Kevin Aviles-Padilla, Rana Nikzad, Yankai Zhang, Rikhia Chakraborty, Jan J Molenaar, Sanjeev Vasudevan, Vivien Sheehan, Eugene S Kim, Silke Paust, Jason M Shohet, Eveline Barbieri
mTORC1 inhibitors are promising agents for neuroblastoma therapy, however they have shown limited clinical activity as monotherapy, thus rational drug combinations need to be explored to improve efficacy. Importantly, neuroblastoma maintains both an active p53 and an aberrant mTOR signaling. <br /><br />Experimental Design: Using an orthotopic xenograft model and modulating p53 levels, we investigated the anti-tumor effects of the mTORC1 inhibitor temsirolimus in neuroblastoma expressing normal, decreased, or mutant p53, both as single agent and in combination with first and second generation MDM2 inhibitors to reactivate p53...
August 18, 2017: Clinical Cancer Research: An Official Journal of the American Association for Cancer Research
https://www.readbyqxmd.com/read/28821521/effectiveness-of-seasonal-influenza-vaccination-in-patients-with-diabetes-protocol-for-a-nested-case-control-study
#9
Ludovic Casanova, Sébastien Cortaredona, Jean Gaudart, Odile Launay, Philippe Vanhems, Patrick Villani, Pierre Verger
INTRODUCTION: Seasonal influenza vaccination (SIV) is recommended for people with diabetes, but its effectiveness has not been demonstrated. All of the available studies are observational and marred with the healthy vaccine bias, that is, bias resulting from the generally better health behaviours practised by people who choose to be vaccinated against influenza, compared with those who do not. This protocol is intended to study the effectiveness of SIV in people with treated diabetes and simultaneously to control for bias...
August 18, 2017: BMJ Open
https://www.readbyqxmd.com/read/28821485/simple-evaluation-method-for-cyp3a4-induction-from-human-hepatocytes-the-relative-factor-approach-with-an-induction-detection-limit-concentration-based-on-the-emax-model
#10
Shino Kuramoto, Motohiro Kato, Hidetoshi Shindoh, Akihisa Kaneko, Masaki Ishigai, Seiji Miyauchi
We investigated the robustness and utility of the relative factor (RF) approach based on the Emax model, which was reported by Kaneko, using mRNA induction data of 10 typical CYP3A4 inducers in cryopreserved human hepatocytes. The RF value is designated as the ratio of the induction detection limit concentration (IDLC) for a standard inducer, such as rifampicin (RIF) or phenobarbital (PB), to that for the compound (RFRIF is IDLCRIF/IDLCcpd; RFPB is IDLCPB/IDLCcpd). An important feature of the RF approach is that the profiles of the induction response curves on the logarithmic scale remain unchanged irrespective of inducers but are shifted parallel depending on the EC50 values...
August 18, 2017: Drug Metabolism and Disposition: the Biological Fate of Chemicals
https://www.readbyqxmd.com/read/28821462/ferritin-nanocage-with-intrinsically-disordered-proteins-and-affibody-a-platform-for-tumor-targeting-with-extended-pharmacokinetics
#11
Na Kyeong Lee, Eun Jung Lee, Soyoun Kim, Gi-Hoon Nam, Minwoo Kih, Yeonsun Hong, Cherlhyun Jeong, Yoosoo Yang, Youngro Byun, In-San Kim
Ferritin nanocages are of particular interest as a novel platform for drug and vaccine delivery, diagnosis, biomineralization scaffold and more, due to their perfect and complex symmetry, ideal physical properties, high biocompatibility, low toxicity profiles as well as easy manipulation by genetic or chemical strategies. However, a short half-life is still a hurdle for the translation of ferritin-based nanomedicines into the clinic. Here, we developed a series of rationally designed long circulating ferritin nanocages (LCFNs) with 'Intrinsically Disordered Proteins (IDP)' as a stealth layer for extending the half-life of ferritin nanocages...
August 15, 2017: Journal of Controlled Release: Official Journal of the Controlled Release Society
https://www.readbyqxmd.com/read/28821436/carbon-quantum-dot-tailored-calcium-alginate-hydrogel-for-ph-responsive-controlled-delivery-of-vancomycin
#12
Niladri Sarkar, Gyanaranjan Sahoo, Rashmita Das, Gyanaranjan Prusty, Sarat K Swain
Herein, we demonstrate the preparation of highly luminescent carbon quantum dots (CQDs) from Aloe vera leaf gel; in just 2h at 250°C through carbonization pathway. The prepared CQDs are structurally characterized with high resolution transmission electron microscopy (HRTEM), hydrodynamic diameter and surface polarity, Fourier transform infrared spectroscopy (FTIR), X-ray photoelectron spectroscopy (XPS), Raman, UV-visible absorption spectrophotometry and fluorescence spectroscopy. The functional carbon nanoparticles are observed as non-cytotoxic materials...
August 15, 2017: European Journal of Pharmaceutical Sciences
https://www.readbyqxmd.com/read/28821154/design-and-characterization-of-a-biocompatible-physical-hydrogel-based-on-scleroglucan-for-topical-drug-delivery
#13
Patrizia Paolicelli, Gabriele Varani, Settimio Pacelli, Elisa Ogliani, Martina Nardoni, Stefania Petralito, Alessandra Adrover, Maria Antonietta Casadei
Physical hydrogels of a high-carboxymethylated derivative of scleroglucan (Scl-CM300) were investigated as potential systems for topical drug delivery using three different therapeutic molecules (fluconazole, diclofenac and betamethasone). Rheological tests were carried out on drug-loaded hydrogels along with in-vitro release studies in a vertical Franz cell, in order to investigate if and how different drugs may influence the rheological and release properties of Scl-CM300 hydrogels. Experimental results and theoretical modeling highlighted that, in the absence of drug/polymer interactions (as for fluconazole and betamethasone) Scl-CM300 matrices offer negligible resistance to drug diffusion and a Fickian transport model can be adopted to estimate the effective diffusion coefficient in the swollen hydrogel...
October 15, 2017: Carbohydrate Polymers
https://www.readbyqxmd.com/read/28821147/uv-crosslinkable-and-thermo-responsive-chitosan-hybrid-hydrogel-for-nir-triggered-localized-on-demand-drug-delivery
#14
Lei Wang, Baoqiang Li, Feng Xu, Zheheng Xu, Daqing Wei, Yujie Feng, Yaming Wang, Dechang Jia, Yu Zhou
Innovative drug delivery technologies based on smart hydrogels for localized on-demand drug delivery had aroused great interest. To acquire smart UV-crosslinkable chitosan hydrogel for NIR-triggered localized on-demanded drug release, a novel UV-crosslinkable and thermo-responsive chitosan was first designed and synthesized by grafting with poly N-isopropylacrylamide, acetylation of methacryloyl groups and embedding with photothermal carbon. The UV-crosslinkable unit (methacryloyl groups) endowed chitosan with gelation via UV irradiation...
October 15, 2017: Carbohydrate Polymers
https://www.readbyqxmd.com/read/28821146/evaluation-of-carboxymethyl-moringa-gum-as-nanometric-carrier
#15
Rimpy, Abhishek, Munish Ahuja
In the present study, carboxymethylation of Moringa oleifera gum was carried out by reacting with monochloroacetic acid. Modified gum was characterised employing Fourier-transform infrared spectroscopy, differential scanning calorimetry, X-ray diffraction, scanning electron microscopy, and Rheology study. The carboxymethyl modification of moringa gum was found to increase its degree of crystallinity, reduce viscosity and swelling, increase the surface roughness and render its more anionic. The interaction between carboxymethyl moringa gum and chitosan was optimised by 2-factor, 3-level central composite experimental design to prepare polyelectrolyte nanoparticle using ofloxacin, as a model drug...
October 15, 2017: Carbohydrate Polymers
https://www.readbyqxmd.com/read/28820943/the-active-site-flexibility-of-mycobacterium-tuberculosis-isocitrate-lyase-in-dimer-form
#16
Yie-Vern Lee, Sybing Choi, Habibah Wahab, Yee Siew Choong
Tuberculosis (TB) still remains as global threat due to the emerging of drug resistant strain. Instead of focus on drug target of active stage TB, we are highlighting the isocitrate lyase (ICL) at the dormant stage TB. ICL is one of the persistent factors for Mycobacterium tuberculosis (MTB) to survive during dormant phase. In addition, the absent of ICL in human has made ICL a potential drug target for TB therapy. However, the dynamics details of ICL which could give insights to the ICL-ligand interaction is yet to be solved...
August 18, 2017: Journal of Chemical Information and Modeling
https://www.readbyqxmd.com/read/28820938/multi-scale-simulation-of-receptor-drug-association-kinetics-application-to-neuramidase-inhibitors
#17
Fabian Zeller, Manuel P Luitz, Rainer Bomblies, Martin Zacharias
A detailed understanding of the drug-receptor association process is of fundamental importance for drug design. Due to the long timescales of typical binding kinetics, the atomistic simulation of the ligand traveling from bulk solution into the binding site is still computationally challenging. In this work, we apply a multi-scale approach of combined molecular dynamics (MD) and Brownian dynamics (BD) simulations to investigate association pathway ensembles for the two prominent H1N1 neuraminidase inhibitors oseltamivir and zanamivir...
August 18, 2017: Journal of Chemical Theory and Computation
https://www.readbyqxmd.com/read/28820848/ranibizumab-and-aflibercept-for-the-treatment-of-pigment-epithelial-detachment-in-neovascular-age-related-macular-degeneration-data-from-an-observational-study
#18
Anagha Vaze, Vuong Nguyen, Vincent Daien, Jennifer J Arnold, Stephanie H Young, Chui M Cheung, Ecosse Lamoureux, Mayuri Bhargava, Daniel Barthelmes, Mark C Gillies
PURPOSE: To assess the effect of intravitreal ranibizumab and aflibercept on retinal pigment epithelial detachment (RPED) in patients with neovascular age-related macular degeneration. METHODS: This was a retrospective analysis of data from a prospectively designed and implemented clinical audit. Analysis included change in RPED dimensions and visual acuity in 92/233 treatment-naive eyes with neovascular age-related macular degeneration and RPED 6 months after treatment with either aflibercept or ranibizumab...
August 16, 2017: Retina
https://www.readbyqxmd.com/read/28820396/the-role-of-mtor-inhibitors-and-hmg-coa-reductase-inhibitors-on-young-and-old-endothelial-cell-functions-critical-for-re-endothelialisation-after-percutaneous-coronary-intervention-an-in-vitro-study
#19
K Korybalska, E Kawka, A Breborowicz, J Witowski
Percutaneous coronary intervention (PCI) has become a standard treatment in patients with acute coronary syndrome. However, it is associated with endothelial cell denudation, which may predispose to in-stent thrombosis and restenosis. Pharmacological methods which prevent restenosis can delay post-PCI re-endothelialisation. We have therefore examined how atorvastatin (HMG-CoA reductase inhibitor), sirolimus and everolimus (mTOR inhibitors) affect young and old endothelial cell functions which are responsible for wound healing after PCI...
June 2017: Journal of Physiology and Pharmacology: An Official Journal of the Polish Physiological Society
https://www.readbyqxmd.com/read/28820269/reaction-phenotyping-to-assess-victim-drug-drug-interaction-risks
#20
Li Di
Reaction phenotyping provides critical information regarding the fraction metabolized (fm) of drug candidates. It has become increasingly important in drug discovery and development as it can be used to assess victim drug-drug interaction potential, guide structural modification to reduce fm, inform clinical study design, predict individual variability in pharmacokinetics, and evaluate the impact of genetic polymorphisms. Areas covered: The currently available in vitro and in vivo methods for reaction phenotyping are summarized along with their advantages, limitations and timings for application during the different stages of drug discovery and development...
August 18, 2017: Expert Opinion on Drug Discovery
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