keyword
MENU ▼
Read by QxMD icon Read
search

structure activity relationship

keyword
https://www.readbyqxmd.com/read/28231521/therapeutic-journey-of-2-4-thiazolidinediones-as-a-versatile-scaffold-an-insight-into-structure-activity-relationship
#1
REVIEW
Mohd Javed Naim, Md Jahangir Alam, Shujauddin Ahmad, Farah Nawaz, Neelima Shrivastava, Meeta Sahu, Ozair Alam
Thiazolidinedione is an important heterocyclic ring system, a pharmacophore and a privileged scaffold in medicinal chemistry; is a derivative of thiazolidine ring which came into existence for its role as antihyperglycemic agent and a specific ligand of PPAR's (Peroxisome proliferator activated receptor). Exhaustive research has led to determination of its vast biological profile with wide range of therapeutic applications. This review covers recent pharmacological advancements of thiazolidinedione moiety along with structure activity relationship so as to provide better correlation among different structures and their receptor interactions...
February 20, 2017: European Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/28230972/paclitaxel-biosynthesis-adenylation-and-thiolation-domains-of-an-nrps-tyca-pheat-module-produce-various-arylisoserine-coa-thioesters
#2
Ruth Muchiri, Kevin D Walker
Structure-activity relationship studies show that the phenylisoserinyl moiety of paclitaxel is largely necessary for the effective anticancer activity. Several paclitaxel analogs with a variant isoserinyl sides chain have improved pharmaceutical properties over the parent drug. To produce the isoserinyl CoAs as intermediates needed for enzyme catalysis on a semibiosynthetic pathway to paclitaxel analogs, we repurposed the adenylation and thiolation domains of a non-ribosomal peptide synthetase (Phe-AT) to function as a CoA ligase...
February 23, 2017: Biochemistry
https://www.readbyqxmd.com/read/28230380/effects-of-6-hydroxyceramides-on-the-thermotropic-phase-behavior-and-permeability-of-model-skin-lipid-membranes
#3
Andrej Kovacik, Michaela Silarova, Petra Pullmannová, Jaroslav Maixner, Katerina Vavrova
Ceramides (Cer) based on 6-hydroxysphingosine are important components of the human skin barrier, the stratum corneum. Although diminished concentrations of 6-hydroxyCer have been detected in skin diseases such as atopic dermatitis, our knowledge of these unusual sphingolipids, which have only been found in the skin, is limited. In this work, we investigate the biophysical behavior of N-lignoceroyl 6-hydroxysphingosine (Cer NH) in multilamellar lipid membranes composed of Cer/free fatty acids (C16-C24)/cholesterol/cholesteryl sulfate...
February 23, 2017: Langmuir: the ACS Journal of Surfaces and Colloids
https://www.readbyqxmd.com/read/28229145/oxidation-potentials-of-phenols-and-anilines-correlation-analysis-of-electrochemical-and-theoretical-values
#4
Ania S Pavitt, Eric J Bylaska, Paul G Tratnyek
Phenols and anilines have been studied extensively as reductants of environmental oxidants (such as manganese dioxide) and as reductates (e.g., model contaminants) that are transformed by environmental oxidants (ozone, triple organic matter, etc.). The thermodynamics and kinetics of these reactions have been interpreted using oxidation potentials for substituted phenols and anilines, often using a legacy experimental dataset that is of uncertain quality. Although there are many alternative oxidation potential data, there has been little systematic analysis of the relevance, reliability, and consistency of the data obtained by different methods...
February 23, 2017: Environmental Science. Processes & Impacts
https://www.readbyqxmd.com/read/28229049/human-enterovirus-68-interferes-with-the-host-cell-cycle-to-facilitate-viral-production
#5
Zeng-Yan Wang, Ting Zhong, Yue Wang, Feng-Mei Song, Xiao-Feng Yu, Li-Ping Xing, Wen-Yan Zhang, Jing-Hua Yu, Shu-Cheng Hua, Xiao-Fang Yu
Enterovirus D68 (EV-D68) is an emerging pathogen that recently caused a large outbreak of severe respiratory disease in the United States and other countries. Little is known about the relationship between EV-D68 virus and host cells. In this study, we assessed the effect of the host cell cycle on EV-D68 viral production, as well as the ability of EV-D68 to manipulate host cell cycle progression. The results suggest that synchronization in G0/G1 phase, but not S phase, promotes viral production, while synchronization in G2/M inhibits viral production...
2017: Frontiers in Cellular and Infection Microbiology
https://www.readbyqxmd.com/read/28229041/hemispheric-asymmetry-in-myelin-after-stroke-is-related-to-motor-impairment-and-function
#6
Bimal Lakhani, Kathryn S Hayward, Lara A Boyd
The relationships between impairment, function, arm use and underlying brain structure following stroke remain unclear. Although diffusion weighted imaging is useful in broadly assessing white matter structure, it has limited utility in identifying specific underlying neurobiological components, such as myelin. The purpose of the present study was to explore relationships between myelination and impairment, function and activity in individuals with chronic stroke. Assessments of paretic upper-extremity impairment and function were administered, and 72-hour accelerometer based activity monitoring was conducted on 19 individuals with chronic stroke...
2017: NeuroImage: Clinical
https://www.readbyqxmd.com/read/28228630/social-activities-of-older-men-who-require-daily-support-and-the-purpose-of-such-activities
#7
Michiyo Hirano, Kazuko Saeki, Izumi Ueda, Hikaru Honda, Yoshiko Mizuno
Objectives The purpose of this study was to analyze the social activities of older men who require daily support, and to clarify the purpose of such activities, in order to develop effective living support and preventive long-term care service, suitable for this population.Methods Individual, semi-structured interviews were conducted with 17 older men. Data were analyzed using inductive and qualitative methods.Results Four categories of social activities were identified, and four categories of purposes of these social activities were extracted...
2017: [Nihon Kōshū Eisei Zasshi] Japanese Journal of Public Health
https://www.readbyqxmd.com/read/28228111/antimicrobial-structure-activity-relationship-of-five-anthraquinones-of-emodine-type-isolated-from-vismia-laurentii
#8
Gislaine Aurelie Kemegne, Pierre Mkounga, Jean Justin Essia Ngang, Sylvain Leroy Sado Kamdem, Augustin Ephrem Nkengfack
BACKGROUND: Antimicrobial activity of anthraquinone compounds of emodine type has been reported by many authors. These compounds are found in Vismia laurentii (Clusiaceae), a plant used in traditional pharmacopoeia for treatment of microbial infections among others affections. The continuous identification of new compounds has raised the problem of the relation between the structure and antimicrobial properties. RESULTS: The yeast growth kinetics parameters were not influenced by the pH variation as it was the case for the other tested bacteria...
February 22, 2017: BMC Microbiology
https://www.readbyqxmd.com/read/28225601/rational-optimization-of-diphenyl-ether-binding-kinetics-to-the-enoyl-acp-reductase-fabi1-from-burkholderia-pseudomallei
#9
Carla Maya Neckles, Sandra Eltschkner, Jason Ellsworth Cummings, Maria Hirschbeck, Fereidoon Daryaee, Gopal R Bommineni, Zhuo Zhang, Lauren A Spagnuolo, Weixuan Yu, Shabnam Davoodi, Richard A Slayden, Caroline Kisker, Peter J Tonge
There is growing awareness of the link between drug-target residence time and in vivo drug activity, and there are increasing efforts to determine the molecular factors that control the lifetime of a drug-target complex. Rational alterations in drug-target residence time require knowledge of both the ground and transition states on the inhibition reaction coordinate, and we have determined the structure-kinetic relationship for 22 ethyl or hexyl substituted diphenyl ethers that are slow-binding inhibitors of bpFabI1, the enoyl-ACP reductase FabI1 from Burkholderia pseudomallei...
February 22, 2017: Biochemistry
https://www.readbyqxmd.com/read/28225197/prediction-on-dielectric-strength-and-boiling-point-of-gaseous-molecules-for-replacement-of-sf6
#10
Xiaojuan Yu, Hua Hou, Baoshan Wang
Developing the environment-friendly insulation gases to replace sulfur hexafluoride (SF6 ) has attracted considerable experimental and theoretical attentions but without success. A computational methodology was presented herein for prediction on dielectric strength and boiling point of arbitrary gaseous molecules in the purpose of molecular design and screening. New structure-activity relationship (SAR) models have been established by combining the density-dependent properties of the electrostatic potential surface, including surface area and the statistical variance of the surface potentials, with the molecular properties including polarizability, electronegativity, and hardness...
April 15, 2017: Journal of Computational Chemistry
https://www.readbyqxmd.com/read/28225196/effective-access-to-multivalent-inhibitors-of-carbonic-anhydrases-promoted-by-peptide-bioconjugation
#11
Nasreddine Kanfar, Muhammet Tanc, Pascal Dumy, Claudiu Supuran, Sébastien Ulrich, Jean-Yves Winum
Multivalency has impressive effects on (bio)molecular recognition, through the simultaneous presentation of multiple copies of a ligand, which can change a weak millimolar binder into a potent nanomolar one. The implementation of multivalency in enzyme inhibition is rather recent, being exemplified by few serendipitous discoveries, and hitherto relying on the random exploration of new multivalent structures as potential enzyme inhibitors. We report here a straightforward and versatile method that enables the construction of multivalent systems for the inhibition of carbonic anhydrases (CA), widespread enzymes that catalyse a fundamental biochemical reaction...
February 22, 2017: Chemistry: a European Journal
https://www.readbyqxmd.com/read/28224459/effect-of-hallucinogens-on-unconditioned-behavior
#12
Adam L Halberstadt, Mark A Geyer
Because of the ethical and regulatory hurdles associated with human studies, much of what is known about the psychopharmacology of hallucinogens has been derived from animal models. However, developing reliable animal models has proven to be a challenging task due to the complexity and variability of hallucinogen effects in humans. This chapter focuses on three animal models that are frequently used to test the effects of hallucinogens on unconditioned behavior: head twitch response (HTR), prepulse inhibition of startle (PPI), and exploratory behavior...
February 22, 2017: Current Topics in Behavioral Neurosciences
https://www.readbyqxmd.com/read/28223497/architecture-and-coevolution-of-allosteric-materials
#13
Le Yan, Riccardo Ravasio, Carolina Brito, Matthieu Wyart
We introduce a numerical scheme to evolve functional elastic materials that can accomplish a specified mechanical task. In this scheme, the number of solutions, their spatial architectures, and the correlations among them can be computed. As an example, we consider an "allosteric" task, which requires the material to respond specifically to a stimulus at a distant active site. We find that functioning materials evolve a less-constrained trumpet-shaped region connecting the stimulus and active sites, and that the amplitude of the elastic response varies nonmonotonically along the trumpet...
February 21, 2017: Proceedings of the National Academy of Sciences of the United States of America
https://www.readbyqxmd.com/read/28223153/evaluations-of-implementation-at-early-adopting-lung-cancer-screening-programs-lessons-learned
#14
Yaron B Gesthalter, Elisa Koppelman, Rendelle Bolton, Christopher G Slatore, Sue H Yoon, Hilary C Cain, Nichole T Tanner, David H Au, Jack A Clark, Renda Soylemez Wiener
BACKGROUND: Guidelines recommend lung cancer screening and it is currently being adopted nationwide. The American College of Chest Physicians advises inclusion of specific programmatic components to ensure high-quality screening. However, little is known about how lung cancer screening has been implemented in practice. We sought to evaluate the experience of early-adopting programs, characterize barriers faced, and identify strategies to achieve successful implementation. METHODS: We performed qualitative evaluations of lung cancer screening implementation at three Veterans Health Administration facilities, conducting semi-structured interviews with key staff (n=29)...
February 18, 2017: Chest
https://www.readbyqxmd.com/read/28223044/7x7-rmsd-matrix-a-new-method-for-quantitative-comparison-of-the-transmembrane-domain-structures-in-the-g-protein-coupled-receptors
#15
Ting Wang, Yang Wang, Leihan Tang, Yong Duan, Haiguang Liu
The G-protein coupled receptors (GPCRs) share a conserved heptahelical fold in the transmembrane (TM) region, but the exact arrangements of the seven TM helices vary with receptors and their activation states. The differences or the changes have been observed in the experimentally solved structures, but have not been systematically and quantitatively investigated due to lack of suitable methods. In this work, we describe a novel method, called 7x7 RMSD matrix that is proposed specifically for comparing the characteristic 7TM bundle structures of GPCRs...
February 18, 2017: Journal of Structural Biology
https://www.readbyqxmd.com/read/28222343/motor-skills-in-kindergarten-internal-structure-cognitive-correlates-and-relationships-to-background-variables
#16
Nicole Oberer, Venera Gashaj, Claudia M Roebers
The present study aimed to contribute to the discussion about the relation between motor coordination and executive functions in preschool children. Specifically, the relation between gross and fine motor skills and executive functions as well as the relation to possible background variables (SES, physical activity) were investigated. Based on the data of N=156 kindergarten children the internal structure of motor skills was investigated and confirmed the theoretically assumed subdivision of gross and fine motor skills...
February 17, 2017: Human Movement Science
https://www.readbyqxmd.com/read/28222318/design-synthesis-biological-evaluation-and-molecular-modeling-study-of-novel-macrocyclic-bisbibenzyl-analogues-as-antitubulin-agents
#17
Bin Sun, Lin Li, Qing-Wen Hu, Hong-Bo Zheng, Hui Tang, Huan-Min Niu, Hui-Qing Yuan, Hong-Xiang Lou
A series of macrocyclic bisbibenzyls with novel skeletons was designed, synthesized, and evaluated for antiproliferative activity against five anthropic cancer cell lines. Among these novel molecules, compound 47 displayed excellent anticancer activity against HeLa, k562, HCC1428, HT29 and PC-3/Doc cell lines, with IC50 values ranging from of 1.51 μM-5.51 μM, which were more potent than the parent compound, marchantin C. Compounds 44 and 55 with novel bisbibenzyl skeletons also exhibited significantly improved antiproliferative potency...
February 10, 2017: European Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/28222165/stress-increases-the-risk-of-type-2-diabetes-onset-in-women-a-12-year-longitudinal-study-using-causal-modelling
#18
Melissa L Harris, Christopher Oldmeadow, Alexis Hure, Judy Luu, Deborah Loxton, John Attia
BACKGROUND: Type 2 diabetes is associated with significant morbidity and mortality. Modifiable risk factors have been found to contribute up to 60% of type 2 diabetes risk. However, type 2 diabetes continues to rise despite implementation of interventions based on traditional risk factors. There is a clear need to identify additional risk factors for chronic disease prevention. The aim of this study was to examine the relationship between perceived stress and type 2 diabetes onset, and partition the estimates into direct and indirect effects...
2017: PloS One
https://www.readbyqxmd.com/read/28221889/inactivation-of-gram-positive-bacteria-by-novel-phenolic-branched-chain-fatty-acids
#19
Xuetong Fan, Karen Wagner, Kimberly J B Sokorai, Helen Ngo
Novel phenolic branched-chain fatty acids (PBC-FAs) were evaluated for their antimicrobial properties against both gram-positive ( Listeria innocua , Bacillus subtilis , Enterococcus faecium ) and gram-negative ( Escherichia coli , Salmonella Typhimurium, and Pseudomonas tolaasii ) bacteria. In addition, PBC-FA derivatives, such as PBC-FA methyl ester mixture, methyl-branched fatty acid mixtures, and trimethylsilyl-PBC-FA methyl esters, were synthesized to study the structure activity relationship. Results showed that PBC-FAs were a potent antimicrobial against gram-positive bacteria with MICs of 1...
January 2017: Journal of Food Protection
https://www.readbyqxmd.com/read/28221753/structure-activity-relationships-of-the-competence-stimulating-peptides-csps-in-streptococcus-pneumoniae-reveal-motifs-critical-for-intra-group-and-cross-group-comd-receptor-activation
#20
Yifang Yang, Bimal Koirala, Lucia A Sanchez, Naiya R Phillips, Sally R Hamry, Yftah Tal-Gan
Streptococcus pneumoniae is a highly recombinogenic human pathogen that utilizes the competence stimulating peptide (CSP)-based quorum sensing (QS) circuitry to acquire antibiotic resistance genes from the environment and initiate its attack on the human host. Modulation of QS in this bacterium, either inhibition or activation, can therefore be used to attenuate S. pneumoniae infectivity and slow down pneumococcal resistance development. In this study we set to determine the molecular mechanism that drives CSP:receptor binding and identify CSP-based QS modulators with distinct activity profiles...
February 21, 2017: ACS Chemical Biology
keyword
keyword
35015
1
2
Fetch more papers »
Fetching more papers... Fetching...
Read by QxMD. Sign in or create an account to discover new knowledge that matter to you.
Remove bar
Read by QxMD icon Read
×

Search Tips

Use Boolean operators: AND/OR

diabetic AND foot
diabetes OR diabetic

Exclude a word using the 'minus' sign

Virchow -triad

Use Parentheses

water AND (cup OR glass)

Add an asterisk (*) at end of a word to include word stems

Neuro* will search for Neurology, Neuroscientist, Neurological, and so on

Use quotes to search for an exact phrase

"primary prevention of cancer"
(heart or cardiac or cardio*) AND arrest -"American Heart Association"