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https://www.readbyqxmd.com/read/28630158/computational-studies-of-peptide-induced-membrane-pore-formation
#1
REVIEW
Richard Lipkin, Themis Lazaridis
A variety of peptides induce pores in biological membranes; the most common ones are naturally produced antimicrobial peptides (AMPs), which are small, usually cationic, and defend diverse organisms against biological threats. Because it is not possible to observe these pores directly on a molecular scale, the structure of AMP-induced pores and the exact sequence of steps leading to their formation remain uncertain. Hence, these questions have been investigated via molecular modelling. In this article, we review computational studies of AMP pore formation using all-atom, coarse-grained, and implicit solvent models; evaluate the results obtained and suggest future research directions to further elucidate the pore formation mechanism of AMPs...
August 5, 2017: Philosophical Transactions of the Royal Society of London. Series B, Biological Sciences
https://www.readbyqxmd.com/read/28625302/pharmacogenetics-in-obstetric-anesthesia
#2
REVIEW
Ruth Landau, Richard Smiley
The 21st century has been billed as the era of "precision/personalized medicine." Genetic investigation of clinical syndromes may guide therapy as well as reveal previously unknown biological or pharmacological pathways that may result in novel drug therapies. Several clinical issues in obstetrics and obstetric anesthesiology have been targets for genetic investigations. These include evaluation of the genetic effects on preterm labor and the progression of labor, spinal anesthesia-induced hypotension and the response to medications used to treat hypotension, and the effect of gene variants on pain and analgesic responses...
March 2017: Best Practice & Research. Clinical Anaesthesiology
https://www.readbyqxmd.com/read/28620761/medicinal-chemistry-of-%C3%AF-1-receptor-ligands-pharmacophore-models-synthesis-structure-affinity-relationships-and-pharmacological-applications
#3
Frauke Weber, Bernhard Wünsch
In the first part of this chapter, we summarize the various pharmacophore models for σ1 receptor ligands. Common to all of them is a basic amine flanked by two hydrophobic regions, representing the pharmacophoric elements. The development of computer-based models like the 3D homology model is described as well as the first crystal structure of the σ1 receptor. The second part focuses on the synthesis and biological properties of different σ1 receptor ligands, identified as 1-9. Monocyclic piperazines 1 and bicyclic piperazines 2 and 3 were developed as cytotoxic compounds, thus the IC50 values of cell growth and survival inhibition studies are given for all derivatives...
June 16, 2017: Handbook of Experimental Pharmacology
https://www.readbyqxmd.com/read/28620443/pattern-recognition-for-predictive-preventive-and-personalized-medicine-in-cancer
#4
REVIEW
Tingting Cheng, Xianquan Zhan
Predictive, preventive, and personalized medicine (PPPM) is the hot spot and future direction in the field of cancer. Cancer is a complex, whole-body disease that involved multi-factors, multi-processes, and multi-consequences. A series of molecular alterations at different levels of genes (genome), RNAs (transcriptome), proteins (proteome), peptides (peptidome), metabolites (metabolome), and imaging characteristics (radiome) that resulted from exogenous and endogenous carcinogens are involved in tumorigenesis and mutually associate and function in a network system, thus determines the difficulty in the use of a single molecule as biomarker for personalized prediction, prevention, diagnosis, and treatment for cancer...
March 2017: EPMA Journal
https://www.readbyqxmd.com/read/28608962/image-based-computational-fluid-dynamics-in-the-lung-virtual-reality-or-new-clinical-practice
#5
REVIEW
Kelly S Burrowes, Jan De Backer, Haribalan Kumar
The development and implementation of personalized medicine is paramount to improving the efficiency and efficacy of patient care. In the respiratory system, function is largely dictated by the choreographed movement of air and blood to the gas exchange surface. The passage of air begins in the upper airways, either via the mouth or nose, and terminates at the alveolar interface, while blood flows from the heart to the alveoli and back again. Computational fluid dynamics (CFD) is a well-established tool for predicting fluid flows and pressure distributions within complex systems...
June 13, 2017: Wiley Interdisciplinary Reviews. Systems Biology and Medicine
https://www.readbyqxmd.com/read/28608836/evaluation-of-the-antidiabetic-activity-and-chemical-composition-of-geranium-collinum-root-extracts-computational-and-experimental-investigations
#6
Sodik Numonov, Salamet Edirs, Khayrulla Bobakulov, Muhammad Nasimullah Qureshi, Khurshed Bozorov, Farukh Sharopov, William N Setzer, Haiqing Zhao, Maidina Habasi, Mizhgona Sharofova, Haji Akber Aisa
The root of Geranium collinum Steph is known in Tajik traditional medicine for its hepatoprotective, antioxidant, and anti-inflammatory therapeutic effects. The present study was conducted to evaluate of potential antidiabetic, antioxidant activities, total polyphenolic and flavonoid content from the different extracts (aqueous, aqueous-ethanolic) and individual compounds isolated of the root parts of G. collinum. The 50% aqueous-ethanolic extract possesses potent antidiabetic activity, with IC50 values of 0...
June 13, 2017: Molecules: a Journal of Synthetic Chemistry and Natural Product Chemistry
https://www.readbyqxmd.com/read/28605519/cancersubtypes-an-r-bioconductor-package-for-molecular-cancer-subtype-identification-validation-and-visualization
#7
Taosheng Xu, Thuc Duy Le, Lin Liu, Ning Su, Rujing Wang, Bingyu Sun, Antonio Colaprico, Gianluca Bontempi, Jiuyong Li
Summary: Identifying molecular cancer subtypes from multi-omics data is an important step in the personalized medicine. We introduce CancerSubtypes , an R package for identifying cancer subtypes using multi-omics data, including gene expression, miRNA expression and DNA methylation data. CancerSubtypes integrates four main computational methods which are highly cited for cancer subtype identification and provides a standardized framework for data pre-processing, feature selection, and result follow-up analyses, including results computing, biology validation and visualization...
June 12, 2017: Bioinformatics
https://www.readbyqxmd.com/read/28596936/new-bioengineering-breakthroughs-and-enabling-tools-in-regenerative-medicine
#8
REVIEW
Alvaro Mata, Helena S Azevedo, Lorenzo Botto, Nuria Gavara, Lei Su
PURPOSE OF REVIEW: In this review, we provide a general overview of recent bioengineering breakthroughs and enabling tools that are transforming the field of regenerative medicine (RM). We focus on five key areas that are evolving and increasingly interacting including mechanobiology, biomaterials and scaffolds, intracellular delivery strategies, imaging techniques, and computational and mathematical modeling. RECENT FINDINGS: Mechanobiology plays an increasingly important role in tissue regeneration and design of therapies...
2017: Current Stem Cell Reports
https://www.readbyqxmd.com/read/28592660/mechanical-interactions-in-bacterial-colonies-and-the-surfing-probability-of-beneficial-mutations
#9
Fred D Farrell, Matti Gralka, Oskar Hallatschek, Bartlomiej Waclaw
Bacterial conglomerates such as biofilms and microcolonies are ubiquitous in nature and play an important role in industry and medicine. In contrast to well-mixed cultures routinely used in microbial research, bacteria in a microcolony interact mechanically with one another and with the substrate to which they are attached. Here, we use a computer model of a microbial colony of rod-shaped cells to investigate how physical interactions between cells determine their motion in the colony and how this affects biological evolution...
June 2017: Journal of the Royal Society, Interface
https://www.readbyqxmd.com/read/28575964/scaffolds-for-bone-tissue-engineering-state-of-the-art-and-new-perspectives
#10
REVIEW
Livia Roseti, Valentina Parisi, Mauro Petretta, Carola Cavallo, Giovanna Desando, Isabella Bartolotti, Brunella Grigolo
This review is intended to give a state of the art description of scaffold-based strategies utilized in Bone Tissue Engineering. Numerous scaffolds have been tested in the orthopedic field with the aim of improving cell viability, attachment, proliferation and homing, osteogenic differentiation, vascularization, host integration and load bearing. The main traits that characterize a scaffold suitable for bone regeneration concerning its biological requirements, structural features, composition, and types of fabrication are described in detail...
September 1, 2017: Materials Science & Engineering. C, Materials for Biological Applications
https://www.readbyqxmd.com/read/28575140/optimizing-drug-development-in-oncology-by-clinical-trial-simulation-why-and-how
#11
Jocelyn Gal, Gérard Milano, Jean-Marc Ferrero, Esma Saâda-Bouzid, Julien Viotti, Sylvie Chabaud, Paul Gougis, Christophe Le Tourneau, Renaud Schiappa, Agnes Paquet, Emmanuel Chamorey
In therapeutic research, the safety and efficacy of pharmaceutical products are necessarily tested on humans via clinical trials after an extensive and expensive preclinical development period. Methodologies such as computer modeling and clinical trial simulation (CTS) might represent a valuable option to reduce animal and human assays. The relevance of these methods is well recognized in pharmacokinetics and pharmacodynamics from the preclinical phase to postmarketing. However, they are barely used and are poorly regarded for drug approval, despite Food and Drug Administration and European Medicines Agency recommendations...
May 29, 2017: Briefings in Bioinformatics
https://www.readbyqxmd.com/read/28567247/polysulfide-1-oxides-react-with-peroxyl-radicals-as-quickly-as-hindered-phenolic-antioxidants-and-do-so-by-a-surprising-concerted-homolytic-substitution
#12
Jean-Philippe R Chauvin, Evan A Haidasz, Markus Griesser, Derek A Pratt
Polysulfides are important additives to a wide variety of industrial and consumer products and figure prominently in the chemistry and biology of garlic and related medicinal plants. Although their antioxidant activity in biological contexts has received only recent attention, they have long been ascribed 'secondary antioxidant' activity in the chemical industry, where they are believed to react with the hydroperoxide products of autoxidation to slow the auto-initiation of new autoxidative chain reactions. Herein we demonstrate that the initial products of trisulfide oxidation, trisulfide-1-oxides, are surprisingly reactive 'primary antioxidants', which slow autoxidation by trapping chain-carrying peroxyl radicals...
October 1, 2016: Chemical Science
https://www.readbyqxmd.com/read/28561006/strategies-for-long-term-preservation-of-kidney-graft-function
#13
REVIEW
Thomas Wekerle, Dorry Segev, Robert Lechler, Rainer Oberbauer
Kidney transplantation has become a routine procedure in the treatment of patients with kidney failure, and requires collaboration of experts from different disciplines, such as nephrology, surgery, immunology, pathology, infectious disease medicine, cardiology, and oncology. Grafts can be obtained from deceased or living donors, with different logistical requirements and implications for long-term graft patency. 1-year graft survival rates are greater than 95% in many centres but improvement of long-term function remains a challenge...
May 27, 2017: Lancet
https://www.readbyqxmd.com/read/28551772/e-health-beyond-technology-analyzing-the-paradigm-shift-that-lies-beneath
#14
Tania Moerenhout, Ignaas Devisch, Gustaaf C Cornelis
Information and computer technology has come to play an increasingly important role in medicine, to the extent that e-health has been described as a disruptive innovation or revolution in healthcare. The attention is very much focused on the technology itself, and advances that have been made in genetics and biology. This leads to the question: What is changing in medicine today concerning e-health? To what degree could these changes be characterized as a 'revolution'? We will apply the work of Thomas Kuhn, Larry Laudan, Michel Foucault and other philosophers-which offers an alternative understanding of progress and revolution in medicine to the classic discovery-oriented approach-to our analysis...
May 27, 2017: Medicine, Health Care, and Philosophy
https://www.readbyqxmd.com/read/28544497/cell-tracking-using-gold-nanoparticles-and-computed-tomography-imaging
#15
REVIEW
Rinat Meir, Rachela Popovtzer
Cell-based therapies utilize transplantation of living cells with therapeutic traits to alleviate numerous diseases and disorders. The use of such biological agents is an attractive alternative for diseases that existing medicine cannot effectively treat. Although very promising, translating cell therapy to the clinic has proven to be challenging, due to inconsistent results in preclinical and clinical studies. To examine the underlying cause for these inconsistencies, it is crucial to noninvasively monitor the accuracy of cell injection, and cell survival and migration patterns...
May 24, 2017: Wiley Interdisciplinary Reviews. Nanomedicine and Nanobiotechnology
https://www.readbyqxmd.com/read/28539736/antiprotozoal-activities-of-tiliroside-and-other-compounds-from-sphaeralcea-angustifolia-cav-g-don
#16
Fernando Calzada, Jose Correa Basurto, Elizabeth Barbosa, Claudia Velázquez, Normand García Hernández, R M Ordoñez Razo, David Mendez Luna, Lilian Yepez Mulia
BACKGROUND: Sphaeralcea angustifolia (Malvaceae) is extensively used in Mexican traditional medicine for the treatment of gastrointestinal disorders such as diarrhea and dysentery. OBJECTIVE: The current study was to validate the traditional use of S. angustifolia for the treatment of diarrhea and dysentery on biological grounds using in vitro antiprotozoal activity and computational experiments. MATERIALS AND METHODS: The ethanol extract, subsequent fractions, flavonoids, phenolic acids, and a sterol were evaluated on Entamoeba histolytica and Giardia lamblia trophozoites...
April 2017: Pharmacognosy Research
https://www.readbyqxmd.com/read/28534676/applications-of-raman-spectroscopy-in-biopharmaceutical-manufacturing-a-short-review
#17
Kevin Buckley, Alan G Ryder
The production of active pharmaceutical ingredients (APIs) is currently undergoing its biggest transformation in a century. The changes are based on the rapid and dramatic introduction of protein- and macromolecule-based drugs (collectively known as biopharmaceuticals) and can be traced back to the huge investment in biomedical science (in particular in genomics and proteomics) that has been ongoing since the 1970s. Biopharmaceuticals (or biologics) are manufactured using biological-expression systems (such as mammalian, bacterial, insect cells, etc...
June 2017: Applied Spectroscopy
https://www.readbyqxmd.com/read/28525957/determining-dominant-driving-forces-affecting-controlled-protein-release-from-polymeric-nanoparticles
#18
Josh Smith, Kayla G Sprenger, Rick Liao, Andrea Joseph, Elizabeth Nance, Jim Pfaendtner
Enzymes play a critical role in many applications in biology and medicine as potential therapeutics. One specific area of interest is enzyme encapsulation in polymer nanostructures, which have applications in drug delivery and catalysis. A detailed understanding of the mechanisms governing protein/polymer interactions is crucial for optimizing the performance of these complex systems for different applications. Using a combined computational and experimental approach, this study aims to quantify the relative importance of molecular and mesoscale driving forces to protein release from polymeric nanoparticles...
May 19, 2017: Biointerphases
https://www.readbyqxmd.com/read/28524769/machine-learning-for-epigenetics-and-future-medical-applications
#19
Lawrence B Holder, M Muksitul Haque, Michael K Skinner
Understanding epigenetic processes holds immense promise for medical applications. Advances in Machine Learning (ML) are critical to realize this promise. Previous studies used epigenetic data sets associated with the germline transmission of epigenetic transgenerational inheritance of disease and novel ML approaches to predict genome-wide locations of critical epimutations. A combination of Active Learning (ACL) and Imbalanced Class Learning (ICL) was used to address past problems with ML to develop a more efficient feature selection process and address the imbalance problem in all genomic data sets...
May 19, 2017: Epigenetics: Official Journal of the DNA Methylation Society
https://www.readbyqxmd.com/read/28520403/integrated-strategy-for-unknown-ei-ms-identification-using-quality-control-calibration-curve-multivariate-analysis-ei-ms-spectral-database-and-retention-index-prediction
#20
Teruko Matsuo, Hiroshi Tsugawa, Hiromi Miyagawa, Eiichiro Fukusaki
Compound identification using unknown electron ionization (EI) mass spectra in gas chromatography coupled with mass spectrometry (GC-MS) is challenging in untargeted metabolomics, natural product chemistry, or exposome research. While the total count of EI-MS records included in publicly or commercially available databases is over 900 000, efficient use of this huge database has not been achieved in metabolomics. Therefore, we proposed a "four-step" strategy for the identification of biologically significant metabolites using an integrated cheminformatics approach: (i) quality control calibration curve to reduce background noise, (ii) variable selection by hypothesis testing in principal component analysis for the efficient selection of target peaks, (iii) searching the EI-MS spectral database, and (iv) retention index (RI) filtering in combination with RI predictions...
May 26, 2017: Analytical Chemistry
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