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https://www.readbyqxmd.com/read/28088023/a-novel-model-to-predict-gas-phase-hydroxyl-radical-oxidation-kinetics-of-polychlorinated-compounds
#1
Shuang Luo, Zongsu Wei, Richard Spinney, Zhihui Yang, Liyuan Chai, Ruiyang Xiao
In this study, a novel model based on aromatic meta-substituent grouping was presented to predict the second-order rate constants (k) for OH oxidation of PCBs in gas-phase. Since the oxidation kinetics are dependent on the chlorination degree and position, we hypothesized that it may be more accurate for k value prediction if we group PCB congeners based on substitution positions (i.e., ortho (o), meta (m), and para (p)). To test this hypothesis, we examined the correlation of polarizability (α), a quantum chemical based descriptor for k values, with an empirical Hammett constant (σ(+)) on each substitution position...
January 4, 2017: Chemosphere
https://www.readbyqxmd.com/read/28087785/thermolytic-degradation-of-synthetic-cannabinoids-chemical-exposures-and-pharmacological-consequences
#2
Brian F Thomas, Timothy W Lefever, Ricardo A Cortes, Alexander L Kovach, Anderson O Cox, Purvi R Patel, Gerald T Pollard, Julie A Marusich, Richard A Kevin, Thomas F Gamage, Jenny L Wiley
Synthetic cannabinoids are manufactured clandestinely with little quality control and are distributed as herbal "Spice" for smoking or as bulk compound for mixing with a solvent and inhalation via electronic vaporizers. Intoxication with synthetic cannabinoids has been associated with seizure, excited delirium, coma, kidney damage, and other disorders. The chemical alterations produced by heating these structurally novel compounds for consumption are largely unknown. Here we show that heating synthetic cannabinoids containing tetramethylcyclopropyl-ring substituents produced thermal degradants with pharmacological activity that varied considerably from their parent compounds...
January 13, 2017: Journal of Pharmacology and Experimental Therapeutics
https://www.readbyqxmd.com/read/28087633/the-abl-pathway-bifurcates-to-balance-enabled-and-rac-signaling-in-axon-patterning-in-drosophila
#3
Ramakrishnan Kannan, Jeong-Kuen Song, Tatiana Karpova, Akanni Clarke, Madhuri Shivalkar, Benjamin Wang, Lyudmila Kotlyanskaya, Irina Kuzina, Qun Gu, Edward Giniger
The Abl tyrosine kinase signaling network controls cell migration, epithelial organization, axon patterning and other aspects of development. While individual components are known, the relationships among them remain mysterious. We now use FRET measurements of pathway activity, analysis of protein localization and genetic epistasis to dissect the structure of this network in Drosophila We find that the adaptor protein Disabled stimulates Abl kinase activity. Abl suppresses the actin regulatory factor Enabled, and we find that Abl also acts through the GEF Trio to stimulate the signaling activity of Rac GTPase: Abl gates the activity of the spectrin repeats of Trio, allowing them to relieve intramolecular repression of Trio GEF activity by the Trio N-terminal domain...
January 13, 2017: Development
https://www.readbyqxmd.com/read/28087422/nano-qsar-in-cell-biology-model-of-cell-viability-as-a-mathematical-function-of-available-eclectic-data
#4
Alla P Toropova, Andrey A Toropov
The prediction of biochemical endpoints is an important task of the modern medicinal chemistry, cell biology, and nanotechnology. Simplified molecular input-line entry system (SMILES) is a tool for representation of the molecular structure. In particular, SMILES can be used to build up the quantitative structure - property / activity relationships (QSPRs/QSARs). The QSPR/QSAR is a tool to predict an endpoint for a new substance, which has not been examined in experiment. Quasi-SMILES are representation of eclectic data related to an endpoint...
January 10, 2017: Journal of Theoretical Biology
https://www.readbyqxmd.com/read/28087271/mesoionic-pyrido-1-2-a-pyrimidinones-discovery-of-dicloromezotiaz-as-a-lepidoptera-insecticide-acting-on-nicotinic-acetylcholine-receptors-1-2
#5
Wenming Zhang, Caleb W Holyoke, James Barry, Daniel Cordova, Robert M Leighty, My-Hanh T Tong, Kenneth A Hughes, George P Lahm, Thomas F Pahutski, Ming Xu, Twyla A Briddell, Stephen F McCann, Yewande T Henry, Yuzhong Chen
A novel class of mesoionic pyrido[1,2-a]pyrimidinones has been discovered with exceptional insecticidal activity controlling a number of insect species. In this communication, we report the part of the optimization program that led to the identification of dicloromezotiaz as a potent insecticide to control a broad range of lepidoptera. Our efforts in discovery, synthesis, structure-activity relationship elucidation, and biological activity evaluation are also presented.
January 5, 2017: Bioorganic & Medicinal Chemistry Letters
https://www.readbyqxmd.com/read/28087218/relationship-among-motor-function-adl-disability-and-psychological-concerns-in-elderly-people-with-locomotive-disorders
#6
Toshiyuki Miyawaki, Keigo Kumamoto, Kaori Shimoda, Fusae Tozato, Tsutomu Iwaya
BACKGROUND: Locomotive disorders are one of the main causative pathologies for the condition requiring assistance on activities of daily living (ADL). Although psychological concerns such as feeling of depression and anxiety are prevalent in elderly people, the causal relation among motor function, ADL disability, and psychological concerns is controversial. PURPOSE: Purpose of this study was to investigate causal relationship among motor function, ADL disability, and psychological concerns in elderly people with locomotive disorders...
January 10, 2017: Journal of Orthopaedic Science: Official Journal of the Japanese Orthopaedic Association
https://www.readbyqxmd.com/read/28087168/synthesis-structure-activity-relationships-studies-of-benzoxazinone-derivatives-as-%C3%AE-chymotrypsin-inhibitors
#7
Bishnu P Marasini, Fazal Rahim, Shahnaz Perveen, Aneela Karim, Khalid Mohammed Khan, Atta-Ur-Rahman, M Iqbal Choudhary
A series of benzoxazinones 1-28 were synthesized via reaction of anthranilic acid with various substituted benzoyl chlorides in the presence of triethylamine in chloroform. Compounds 1-18 showed a good inhibition of α-chymotrypsin with IC50±SEM values between 6.5 and 341.1μM. Preliminary structure-activity relationships studies indicated that the presence of substituents on benzene ring reduces the inhibitory potential of benzoxazinone. Also the increased inhibitory potential due to fluoro group at phenyl substituent was observed followed by chloro and bromo substituents...
January 4, 2017: Bioorganic Chemistry
https://www.readbyqxmd.com/read/28087116/application-of-whole-exome-sequencing-in-elucidating-the-phenotype-and-genotype-spectrum-of-junctional-epidermolysis-bullosa-a-preliminary-experience-of-a-tertiary-care-centre-in-india
#8
Vamsi K Yenamandra, Shamsudheen K Vellarikkal, Manoj Kumar, Madhumita R Chowdhury, Rijith Jayarajan, Ankit Verma, Vinod Scaria, Sridhar Sivasubbu, Subrata B Ray, Amit K Dinda, Madhulika Kabra, Punit Kaur, Vinod K Sharma, Gomathy Sethuraman
BACKGROUND: Junctional epidermolysis bullosa (JEB) is a diverse group of genodermatoses associated with extreme skin fragility. Despite several well-characterized genetic studies, molecular diagnosis of this heterogeneous group is still challenging. Recent advances in the field of genomics have seen the successful implementation of whole exome sequencing (WES) as a fast and efficient diagnostic strategy in several genodermatoses. OBJECTIVE: In view of the scarcity and need of molecular studies for JEB in India, we sought to explore the potential of WES in understanding the mutational spectrum of this rare, in certain subtypes lethal, sub-group of EB...
December 29, 2016: Journal of Dermatological Science
https://www.readbyqxmd.com/read/28086875/learning-global-health-a-pilot-study-of-an-online-collaborative-intercultural-peer-group-activity-involving-medical-students-in-australia-and-indonesia
#9
Mark Ambrose, Linda Murray, Nicholas E Handoyo, Deif Tunggal, Nick Cooling
BACKGROUND: There is limited research to inform effective pedagogies for teaching global health to undergraduate medical students. Theoretically, using a combination of teaching pedagogies typically used in 'international classrooms' may prove to be an effective way of learning global health. This pilot study aimed to explore the experiences of medical students in Australia and Indonesia who participated in a reciprocal intercultural participatory peer e-learning activity (RIPPLE) in global health...
January 13, 2017: BMC Medical Education
https://www.readbyqxmd.com/read/28081507/occurrence-fate-and-environmental-risk-of-linear-alkylbenzene-sulfonate-in-the-langat-and-selangor-river-basins-malaysia
#10
Nobumitsu Sakai, Junichi Shirasaka, Yasuto Matsui, Mohd Redzuan Ramli, Kousuke Yoshida, Mustafa Ali Mohd, Minoru Yoneda
Five homologs (C10-C14) of linear alkylbenzene sulfonate (LAS) were quantitated in surface water collected in the Langat and Selangor River basins using liquid chromatography-tandem mass spectrometry (LC-MS/MS). A geographic information system (GIS) was used to spatially analyze the occurrence of LAS in both river basins, and the LAS contamination associated with the population was elucidated by spatial analysis at a sub-basin level. The LAS concentrations in the dissolved phase (<0.45 μm) and 4 fractions separated by particle size (<0...
December 31, 2016: Chemosphere
https://www.readbyqxmd.com/read/28078535/tubulin-polymerization-stimulating-activity-of-ganoderma-triterpenoids
#11
Toshitaka Kohno, Tran Hai-Bang, Qinchang Zhu, Yhiya Amen, Seiichi Sakamoto, Hiroyuki Tanaka, Satoshi Morimoto, Kuniyoshi Shimizu
Tubulin polymerization is an important target for anticancer therapies. Even though the potential of Ganoderma triterpenoids against various cancer targets had been well documented, studies on their tubulin polymerization-stimulating activity are scarce. This study was conducted to evaluate the effect of Ganoderma triterpenoids on tubulin polymerization. A total of twenty-four compounds were investigated using an in vitro tubulin polymerization assay. Results showed that most of the studied triterpenoids exhibited microtuble-stabilizing activity to different degrees...
January 11, 2017: Journal of Natural Medicines
https://www.readbyqxmd.com/read/28078515/capturing-genomic-relationships-that-matter
#12
REVIEW
Cameron S Osborne, Borbála Mifsud
There is a strong interrelationship within the cell nucleus between form and function of the genome. This connection is exhibited across multiple hierarchies, ranging from grand-scale positioning of chromosomes and their intersection with specific nuclear functional activities, the segregation of chromosome structure into distinct domains and long-range regulatory contacts that drive spatial and temporal expression patterns of genes. Fifteen years ago, the development of the chromosome conformation capture method placed the nature of specific, long-range regulatory interactions under scrutiny...
January 11, 2017: Chromosome Research
https://www.readbyqxmd.com/read/28078411/in-vitro-and-in-silico-assessment-of-the-structure-dependent-binding-of-bisphenol-analogues-to-glucocorticoid-receptor
#13
Jie Zhang, Tiehua Zhang, Tianzhu Guan, Hansong Yu, Tiezhu Li
Widespread use of bisphenol A (BPA) and other bisphenol analogues has attracted increasing attention for their potential adverse effects. As environmental endocrine-disrupting compounds (EDCs), bisphenols (BPs) may activate a variety of nuclear receptors, including glucocorticoid receptor (GR). In this work, the binding of 11 BPs to GR was investigated by fluorescence polarization (FP) assay in combination with molecular dynamics simulations. The human glucocorticoid receptor was prepared as a soluble recombinant protein...
January 11, 2017: Analytical and Bioanalytical Chemistry
https://www.readbyqxmd.com/read/28078245/the-effects-of-cinnamaldehyde-and-eugenol-on-human-adipose-derived-mesenchymal-stem-cells-viability-growth-and-differentiation-a-cheminformatics-and-in-vitro-study
#14
Abdorrahim Absalan, Seyed Alireza Mesbah-Namin, Taki Tiraihi, Taher Taheri
OBJECTIVE: The aim of this study was to estimate the cheminformatics and qualitative structure-activity relationship (QSAR) of cinnamaldehyde and eugenol. The effects of cinnamaldehyde and eugenol on the viability, doubling time and adipogenic or osteogenic differentiations of human adipose-derived mesenchymal stem cells (hASCs) were also investigated. MATERIALS AND METHODS: QSAR and toxicity indices of cinnamaldehyde and eugenol were evaluated using cheminformatics tools including Toxtree and Toxicity Estimation Software Tool (T...
November 2016: Avicenna Journal of Phytomedicine
https://www.readbyqxmd.com/read/28077533/cefalotin-as-antimicrobial-prophylaxis-in-patients-with-known-intraoperative-anaphylaxis-to-cefazolin
#15
P H M Sadleir, R C Clarke, P R Platt
BACKGROUND: The most common trigger for intraoperative anaphylaxis in Western Australia for the period 2014-5 was an antibiotic used for surgical prophylaxis, cefazolin. In these patients who subsequently present for surgery, alternative cephalosporins are forbidden by current guidelines because of concerns regarding an increased risk of anaphylaxis. However, consideration of the structure-activity relationships relevant to anaphylaxis suggests that cefalotin is a safe alternative because of structural dissimilarities, although there are no pubished clinical data relevant to the perioperative setting...
October 2016: British Journal of Anaesthesia
https://www.readbyqxmd.com/read/28076825/polar-aromatic-periphery-increases-agonist-potency-of-spirocyclic-free-fatty-acid-receptor-gpr40-agonists-inspired-by-ly2881835
#16
Mikhail Krasavin, Alexey Lukin, Daria Bagnyukova, Nikolay Zhurilo, Aleksei Golovanov, Sergey Zozulya, Ihor Zahanich, Daniel Moore, Irina G Tikhonova
A series of spirocyclic compounds inspired by Eli Lilly's phase 1 antidiabetic FFA1 receptor agonist LY2881835 was designed to include polar aromatic periphery groups and explore a possibility of building additional contacts with the target near the agonist binding site. The frontrunner compound in the series (9i) was shown to be a potent (EC50 = 260 nM) FFA1 agonist with excellent aqueous (PBS) solubility and good Caco-2 permeability. The observed structure-activity relationships were rationalized by a docking study...
January 4, 2017: European Journal of Medicinal Chemistry
https://www.readbyqxmd.com/read/28076351/ultra-fine-scale-spatially-integrated-mapping-of-habitat-and-occupancy-using-structure-from-motion
#17
Philip McDowall, Heather J Lynch
Organisms respond to and often simultaneously modify their environment. While these interactions are apparent at the landscape extent, the driving mechanisms often occur at very fine spatial scales. Structure-from-Motion (SfM), a computer vision technique, allows the simultaneous mapping of organisms and fine scale habitat, and will greatly improve our understanding of habitat suitability, ecophysiology, and the bi-directional relationship between geomorphology and habitat use. SfM can be used to create high-resolution (centimeter-scale) three-dimensional (3D) habitat models at low cost...
2017: PloS One
https://www.readbyqxmd.com/read/28075527/recent-development-of-the-second-and-third-generation-irreversible-egfr-inhibitors
#18
REVIEW
Weiwei Han, Yongli Du
Recent reports suggested that essential directions for new lung cancer, breast carcinoma therapies, as well as the roomier realm of targeted cancer therapies were provided through targeting the epidermal growth factor receptor (EGFR). Patients who carrying non-small cell lung carcinoma (NSCLC) with activating mutations in EGFR initially respond well to the EGFR inhibitors erlotinib and gefitinib, which were located the active site of the EGFR kinase and designed to act as competitive inhibitors of combining with the ATP...
January 11, 2017: Chemistry & Biodiversity
https://www.readbyqxmd.com/read/28075353/biochemical-and-structural-insights-into-a-novel-thermostable-%C3%AE-1-3-galactosidase-from-marinomonas-sp-bsi20414
#19
Haitao Ding, Qian Zeng, Lili Zhou, Yong Yu, Bo Chen
A novel β-1,3-galactosidase, designated as MaBGA (β-galactosidase from Marinomonas sp. BSi20414), was successfully purified to homogeneity from Marinomonas sp. BSi20414 isolated from Arctic sea ice by ammonium sulfate precipitation and anion exchange chromatography, resulting in an 8.12-fold increase in specific activity and 9.9% recovery in total activity. MaBGA displayed its maximum activity at pH 6.0 and 60 °C, and maintained at least 90% of its initial activity over the pH range of 5.0-8.0 after incubating for 1 h...
January 8, 2017: Marine Drugs
https://www.readbyqxmd.com/read/28075132/discovery-of-imidazo-1-2-a-pyridine-ethers-and-squaramides-as-selective-and-potent-inhibitors-of-mycobacterial-adenosine-triphosphate-atp-synthesis
#20
Subramanyam J Tantry, Shankar D Markad, Vikas Shinde, Jyothi Bhat, Gayathri Balakrishnan, Amit K Gupta, Anisha Ambady, Anandkumar V Raichurkar, Chaitanyakumar Kedari, Sreevalli Sharma, Naina V Mudugal, Ashwini Narayan, C N Naveen Kumar, Robert Nanduri, Sowmya Bharath, Jitendar Reddy, Vijender Panduga, Prabhakar K R, Karthikeyan Kandaswamy, Ramanatha Saralaya, Parvinder Kaur, Neela Dinesh, Supreeth Guptha, Kirsty Rich, David Murray, Helen Plant, Marian Preston, Helen Ashton, Darren Plant, Jarrod Walsh, Peter Alcock, Kathryn Naylor, Matthew Collier, James Whiteaker, Robert E McLaughlin, Meenakshi Mallya, Manoranjan Panda, Suresh Rudrapatna, Vasanthi Ramachandran, Radha K Shandil, Vasan K Sambandamurthy, Khisimuzi Mdluli, Christopher B Cooper, Harvey Rubin, Takahiro Yano, Pravin S Iyer, Shridhar Narayanan, Stefan Kavanagh, Kakoli Mukherjee, V Balasubramanian, Vinayak P Hosagrahara, Suresh Solapure, Sudha Ravishankar, Shahul Hameed P
The approval of bedaquiline to treat tuberculosis has validated adenosine triphosphate (ATP) synthase as an attractive target to kill Mycobacterium tuberculosis. Herein, we report the discovery of two diverse lead series imidazo[1,2-a]pyridine ethers (IPE) and squaramides (SQA) as inhibitors of mycobacterial ATP-synthesis. Through medicinal chemistry exploration, we established a robust structure activity relationship of these two scaffolds resulting in nanomolar potencies in an ATP-synthesis inhibition assay...
January 11, 2017: Journal of Medicinal Chemistry
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