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https://www.readbyqxmd.com/read/28439742/exploration-of-the-binding-affinities-between-ecdysone-agonists-and-ecr-usp-by-docking-and-mm-pb-gbsa-approaches
#1
Xueping Hu, Jin Xie, Song Hu, Li Zhang, Yanhong Dong
Ecdysone receptor (EcR) is a significant target in the identification of new environmentally friendly pesticides. There are two types of ecdysone agonists: steroidal ecdysone agonists and dibenzoylhydrazines (DBHs). In this study, various modeling methods (homology modeling, molecular docking, MD simulation, binding free energy calculation, and per-residue binding free energy decomposition) were utilized to study the different binding mechanisms of two types of ecdysone agonists. Our theoretical results indicated that the relative binding potencies of DBHs can be ranked sufficiently accurately using the MOE docking method...
May 2017: Journal of Molecular Modeling
https://www.readbyqxmd.com/read/28438556/the-brain-and-the-subjective-experience-of-time-a-voxel-based-symptom-lesion-mapping-study
#2
Luigi Trojano, Michelina Caccavale, Francesco De Bellis, Claudio Crisci
The aim of the study was to identify the anatomical bases involved in the subjective experience of time, by means of a voxel based symptom-lesion mapping (VLSM) study on patients with focal brain damage. Thirty-three patients (nineteen with right-hemisphere lesions -RBD, and fourteen with left lesion- LBD) and twenty-eight non-neurological controls (NNC) underwent the semi-structured QUEstionnaire for the Subjective experience of Time (QUEST) requiring retrospective and prospective judgements on self-relevant time intervals...
April 21, 2017: Behavioural Brain Research
https://www.readbyqxmd.com/read/28436456/synthesis-and-anti-obesity-effects-in-vivo-of-crotadihydrofuran-c-as-a-novel-ppar%C3%AE-antagonist-from-crotalaria-albida
#3
Qin-Hu Sun, Yu Zhang, Gui-Xin Chou
Crotadihydrofuran C (CC) from the herbs of Crotalaria albida is able to inhibit adipocyte differentiation and lipid accumulation. However, the effects of CC on obesity and metabolic disorders have not yet been elucidated. In our study, the first enantioselective synthesis of the 2-isopropenyl dihydrofuran isoflavone skeleton (CC) is described. The convenient and efficient synthetic protocols developed skilfully solve the problems of the ortho-para directing group and Suzuki coupling reaction using a boronic acid pinacol ester that was more stable and easy to obtain...
April 24, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28412386/characterization-of-rodent-constitutively-active-estrogen-receptor-%C3%AE-variants-and-their-constitutive-transactivation-mechanisms
#4
Hirotaka Ishii, Yujiro Hattori, Arisa Munetomo, Hiroshi Watanabe, Yasuo Sakuma, Hitoshi Ozawa
Estrogen receptor α (ERα) mRNAs exhibit remarkable heterogeneity owing to complicated alternative splicing. Some encode C-terminally-truncated ERα proteins, which display ligand-independent transactivation or dominant-negative activity. We previously characterized C-terminally-truncated ERα mRNA variants with cryptic sequences in humans and mice, and demonstrated that helices in the ligand-binding domains (LBDs) of ERα variants contribute to ligand-independent transcriptional activity. However, existence of non-conventional coding exons and generation of constitutively active ERα variants have remained to be examined in rats...
April 13, 2017: General and Comparative Endocrinology
https://www.readbyqxmd.com/read/28411541/spectroscopic-and-molecular-modeling-approaches-to-investigate-the-interaction-of-bisphenol-a-bisphenol-f-and-their-diglycidyl-ethers-with-ppar%C3%AE
#5
Jie Zhang, Tiehua Zhang, Tianzhu Guan, Ping Ruan, Dayong Ren, Weichang Dai, Hansong Yu, Tiezhu Li
A fluorescence polarization (FP) assay for the simultaneous determination of bisphenol A (BPA), bisphenol F (BPF), bisphenol A diglycidyl ether (BADGE) and bisphenol F diglycidyl ether (BFDGE) was developed. The method was based on the competition between bisphenols (BPs) and fluorescein-labeled dexamethasone derivative (Dex-fl) for mouse peroxisome proliferator-activated receptor α ligand binding domain (mPPARα-LBD). A recombinant soluble protein derivative mPPARα-LBD* was prepared, then in vitro binding of 4 BPs to mPPARα-LBD* was investigated...
April 9, 2017: Chemosphere
https://www.readbyqxmd.com/read/28401333/interactions-of-pathological-proteins-in-neurodegenerative-diseases
#6
REVIEW
Tara L Spires-Jones, Johannes Attems, Dietmar Rudolf Thal
Neurodegenerative diseases such as Alzheimer's disease (AD), frontotemporal lobar degeneration (FTD), Lewy body disease (LBD), Parkinson's disease (PD), and amyotrophic lateral sclerosis (ALS) have in common that protein aggregates represent pathological hallmark lesions. Amyloid β-protein, τ-protein, α-synuclein, and TDP-43 are the most frequently aggregated proteins in these disorders. Although they are assumed to form disease-characteristic aggregates, such as amyloid plaques and neurofibrillary tangles in AD or Lewy bodies in LBD/PD, they are not restricted to these clinical presentations...
April 11, 2017: Acta Neuropathologica
https://www.readbyqxmd.com/read/28396564/structural-analysis-of-the-glucocorticoid-receptor-ligand-binding-domain-in-complex-with-triamcinolone-acetonide-and-a-fragment-of-the-atypical-coregulator-shp
#7
Emily R Weikum, Denise C Okafor, Emma H D'Agostino, Jennifer K Colucci, Eric A Ortlund
The synthetic glucocorticoids (GCs) dexamethasone, mometasone furoate, and triamcinolone acetonide have been pharmaceutical mainstays to treat chronic inflammatory diseases. These drugs bind to the glucocorticoid receptor (GR), a ligand- activated transcription factor and member of the nuclear receptor superfamily. GR is widely recognized as a therapeutic target for its ability to counter pro-inflammatory signaling. Despite the popularity of GCs in the clinic, long-term use leads to numerous side effects, driving the need for new and improved drugs with less off-target pharmacology...
April 10, 2017: Molecular Pharmacology
https://www.readbyqxmd.com/read/28395086/regional-overlap-of-pathologies-in-lewy-body-disorders
#8
Martí Colom-Cadena, Oriol Grau-Rivera, Lluís Planellas, Catalina Cerquera, Estrella Morenas, Sergio Helgueta, Laia Muñoz, Jaime Kulisevsky, Maria Jose Martí, Eduard Tolosa, Jordi Clarimon, Alberto Lleó, Ellen Gelpi
Lewy body disorders (LBD) are common neurodegenerative diseases characterized by the presence of aggregated α-synuclein in Lewy bodies and Lewy neurites in the central and peripheral nervous systems. The brains of patients with LBD often display other comorbid pathologies, i.e. insoluble tau, β-amyloid aggregates, TAR DNA-binding protein 43 (TDP-43) deposits, and argyrophilic grain disease (AGD). The incidence and physiological relevance of these concurrent pathological findings remain controversial. We performed a semiquantitative detailed mapping of α-synuclein, tau, β-amyloid (Aβ), TDP-43, and AGD pathologies in 17 areas in 63 LBD cases (44 with Parkinson disease [PD], 28 with dementia, and 19 with dementia with Lewy bodies)...
March 1, 2017: Journal of Neuropathology and Experimental Neurology
https://www.readbyqxmd.com/read/28391039/divergent-functional-connectivity-during-attentional-processing-in-lewy-body-dementia-and-alzheimer-s-disease
#9
Xenia Kobeleva, Michael Firbank, Luis Peraza, Peter Gallagher, Alan Thomas, David J Burn, John O'Brien, John-Paul Taylor
Attention and executive dysfunction are features of Lewy body dementia (LBD) but their neuroanatomical basis is poorly understood. To investigate underlying dysfunctional attention-executive network (EXEC) interactions, we examined functional connectivity (FC) in 30 patients with LBD, 20 patients with Alzheimer's disease (AD), and 21 healthy controls during an event-related functional magnetic resonance imaging (fMRI) experiment. Participants performed a modified Attention Network Test (ANT), where they were instructed to press a button in response to the majority direction of arrows, which were either all pointing in the same direction or with one pointing in the opposite direction...
March 18, 2017: Cortex; a Journal Devoted to the Study of the Nervous System and Behavior
https://www.readbyqxmd.com/read/28378791/computationally-discovered-potentiating-role-of-glycans-on-nmda-receptors
#10
Anton V Sinitskiy, Nathaniel H Stanley, David H Hackos, Jesse E Hanson, Benjamin D Sellers, Vijay S Pande
N-methyl-D-aspartate receptors (NMDARs) are glycoproteins in the brain central to learning and memory. The effects of glycosylation on the structure and dynamics of NMDARs are largely unknown. In this work, we use extensive molecular dynamics simulations of GluN1 and GluN2B ligand binding domains (LBDs) of NMDARs to investigate these effects. Our simulations predict that intra-domain interactions involving the glycan attached to residue GluN1-N440 stabilize closed-clamshell conformations of the GluN1 LBD. The glycan on GluN2B-N688 shows a similar, though weaker, effect...
April 5, 2017: Scientific Reports
https://www.readbyqxmd.com/read/28367941/changes-in-bone-metabolic-parameters-following-oral-calcium-supplementation-in-an-adult-patient-with-vitamin-d-dependent-rickets-type-2a
#11
Yuka Kinoshita, Nobuaki Ito, Noriko Makita, Masaomi Nangaku, Seiji Fukumoto
Vitamin D-dependent rickets type 2A (VDDR2A) is a rare inherited disorder with decreased tissue responsiveness to 1,25-dihydroxyvitamin D [1,25(OH)2D], caused by loss of function mutations in the vitamin D receptor (VDR) gene. Approximately 50 types of mutations have been identified so far that change amino acids in either the N-terminal DNA binding domain (DBD) or the C-terminal ligand binding domain (LBD) of the VDR protein. The degree of responsiveness to 1,25(OH)2D varies between patients with VDDR2A, which may depend on their residual VDR function...
March 31, 2017: Endocrine Journal
https://www.readbyqxmd.com/read/28342864/oslbd37-and-oslbd38-two-class-ii-type-lbd-proteins-are-involved-in-the-regulation-of-heading-date-by-controlling-the-expression-of-ehd1-in-rice
#12
Chaonan Li, Shanshan Zhu, Huan Zhang, Liping Chen, Maohong Cai, Jiachang Wang, Juntao Chai, Fuqing Wu, Zhijun Cheng, Xiuping Guo, Xin Zhang, Jianmin Wan
LATERAL ORGAN BOUNDARIES DOMAIN (LBD) proteins are plant-specific transcription factors which are involved in many biological process of plant development, including lateral organ development, photomorphogenesis, pathogen response, pollen development and plant regeneration. Here, we report new functions of LBD proteins that participate in the regulation of heading date and yield in rice. OsLBD37 and OsLBD38 are two class II type LBD proteins, function as transcriptional activators. Overexpression of OsLBD37 and OsLBD38 separately causes delayed heading date and increased yield...
March 22, 2017: Biochemical and Biophysical Research Communications
https://www.readbyqxmd.com/read/28342850/structural-basis-for-differential-activities-of-enantiomeric-ppar%C3%AE-agonists-binding-of-s35-to-the-alternate-site
#13
Jun Young Jang, Minseob Koh, Hwan Bae, Doo Ri An, Ha Na Im, Hyoun Sook Kim, Ji Young Yoon, Hye-Jin Yoon, Byung Woo Han, Seung Bum Park, Se Won Suh
Peroxisome proliferator-activated receptor γ (PPARγ) is a member of the nuclear receptor superfamily. It functions as a ligand-activated transcription factor and plays important roles in the regulation of adipocyte differentiation, type 2 diabetes mellitus, and inflammation. Many PPARγ agonists bind to the canonical ligand-binding pocket near the activation function-2 (AF-2) helix (i.e., helix H12) of the ligand-binding domain (LBD). More recently, an alternate ligand-binding site was identified in PPARγ LBD; it is located beside the Ω loop between the helices H2' and H3...
March 22, 2017: Biochimica et Biophysica Acta
https://www.readbyqxmd.com/read/28338366/effects-of-bout-duration-on-players-internal-and-external-loads-during-small-sided-games-in-young-soccer-players
#14
Yusuf Köklü, Utku Alemdaroğlu, Hamit Cihan, Del P Wong
PURPOSE: This study investigated the effects of different bout durations on internal and external loads of young soccer players during different small-sided games (SSGs). METHOD: Fifteen male young soccer players (average age 17 ± 1 years) participated in 2 vs 2, 3 vs 3 and 4 vs 4 SSGs. All games lasted 12 min playing time in total, but each SSG format further consisted of four bout durations: continuous (CON: 1 bout x 12 min) or interval with short (SBD: 6 bouts x 2 min), medium (MBD: 3 bouts x 4 min) or long (LBD: 2 bouts x 6 min) bout durations...
March 24, 2017: International Journal of Sports Physiology and Performance
https://www.readbyqxmd.com/read/28336771/dimerization-in-lbd16-and-lbd18-transcription-factors-is-critical-for-lateral-root-formation
#15
Han Woo Lee, Na Young Kang, Shashank Pandey, Chuloh Cho, Sung Haeng Lee, Jungmook Kim
LATERAL ORGAN BOUNDARIES (LOB) DOMAIN (LBD)/ASYMMETRIC LEAVES2-LIKE (ASL)s (hereafter referred to as LBD) are plant-specific transcription factors that play important roles in a plethora of plant growth and development. The leucine-zipper-like coiled-coil motif in the LOB domain of the class I LBD proteins has been proposed to mediate protein dimerization, but it has not been experimentally assessed yet. LBD16 and LBD18 have been well characterized to play important roles in lateral root development in Arabidopsis...
March 23, 2017: Plant Physiology
https://www.readbyqxmd.com/read/28321247/investigations-on-binding-pattern-of-kinase-inhibitors-with-ppar%C3%AE-molecular-docking-molecular-dynamic-simulations-and-free-energy-calculation-studies
#16
Mohit Mazumder, Prija Ponnan, Umashankar Das, Samudrala Gourinath, Haseeb Ahmad Khan, Jian Yang, Meena Kishore Sakharkar
Peroxisome proliferator-activated receptor gamma (PPARγ) is a potential target for the treatment of several disorders. In view of several FDA approved kinase inhibitors, in the current study, we have investigated the interaction of selected kinase inhibitors with PPARγ using computational modeling, docking, and molecular dynamics simulations (MDS). The docked conformations and MDS studies suggest that the selected KIs interact with PPARγ in the ligand binding domain (LBD) with high positive predictive values...
2017: PPAR Research
https://www.readbyqxmd.com/read/28320959/structural-basis-for-specific-ligation-of-the-peroxisome-proliferator-activated-receptor-%C3%AE
#17
Chyuan-Chuan Wu, Thomas J Baiga, Michael Downes, James J La Clair, Annette R Atkins, Stephane B Richard, Weiwei Fan, Theresa A Stockley-Noel, Marianne E Bowman, Joseph P Noel, Ronald M Evans
The peroxisome proliferator-activated receptor (PPAR) family comprises three subtypes: PPARα, PPARγ, and PPARδ. PPARδ transcriptionally modulates lipid metabolism and the control of energy homeostasis; therefore, PPARδ agonists are promising agents for treating a variety of metabolic disorders. In the present study, we develop a panel of rationally designed PPARδ agonists. The modular motif affords efficient syntheses using building blocks optimized for interactions with subtype-specific residues in the PPARδ ligand-binding domain (LBD)...
March 28, 2017: Proceedings of the National Academy of Sciences of the United States of America
https://www.readbyqxmd.com/read/28306720/inhibition-of-androgen-receptor-by-decoy-molecules-delays-progression-to-castration-recurrent-prostate-cancer
#18
Jae-Kyung Myung, Gang Wang, Helen H L Chiu, Jun Wang, Nasrin R Mawji, Marianne D Sadar
Androgen receptor (AR) is a member of the steroid receptor family and a therapeutic target for all stages of prostate cancer. AR is activated by ligand binding within its C-terminus ligand-binding domain (LBD). Here we show that overexpression of the AR NTD to generate decoy molecules inhibited both the growth and progression of prostate cancer in castrated hosts. Specifically, it was shown that lentivirus delivery of decoys delayed hormonal progression in castrated hosts as indicated by increased doubling time of tumor volume, prolonged time to achieve pre-castrate levels of serum prostate-specific antigen (PSA) and PSA nadir...
2017: PloS One
https://www.readbyqxmd.com/read/28300834/heterodimers-of-photoreceptor-specific-nuclear-receptor-pnr-nr2e3-and-peroxisome-proliferator-activated-receptor-%C3%AE-ppar%C3%AE-are-disrupted-by-retinal-disease-associated-mutations
#19
Joel Fulton, Bismoy Mazumder, Jonathan B Whitchurch, Cintia J Monteiro, Hilary M Collins, Chun M Chan, Maria P Clemente, Miguel Hernandez-Quiles, Elizabeth A Stewart, Winfried M Amoaku, Paula M Moran, Nigel P Mongan, Jenny L Persson, Simak Ali, David M Heery
Photoreceptor-specific nuclear receptor (PNR/NR2E3) and Tailless homolog (TLX/NR2E1) are human orthologs of the NR2E group, a subgroup of phylogenetically related members of the nuclear receptor (NR) superfamily of transcription factors. We assessed the ability of these NRs to form heterodimers with other members of the human NRs representing all major subgroups. The TLX ligand-binding domain (LBD) did not appear to form homodimers or interact directly with any other NR tested. The PNR LBD was able to form homodimers, but also exhibited robust interactions with the LBDs of peroxisome proliferator-activated receptor-γ (PPARγ)/NR1C3 and thyroid hormone receptor b (TRb) TRβ/NR1A2...
March 16, 2017: Cell Death & Disease
https://www.readbyqxmd.com/read/28289761/a-new-biochromatography-model-based-on-dna-origami-assembled-ppar%C3%AE-construction-and-evaluation
#20
Jie Zhou, Lingchang Meng, Chong Sun, Shanshan Chen, Fang Sun, Pei Luo, Yongxing Zhao
As drug targets, receptors have potential to screen drugs. Silica is an attractive support to immobilize receptors; however, the lack of biocompatibility makes it easier for receptors to lose bioactivity, which remains an obstacle to its widespread use. With the advantage of biocompatibility, DNA origami can be used as a biological carrier to improve the biocompatibility of silica and assemble receptors. In this study, a new biochromatography model based on DNA origami was constructed. A large quantity of M13ssDNA was used as a scaffold, leading to significant costs, so M13ssDNA was self-produced from the bacteriophage particles...
March 13, 2017: Analytical and Bioanalytical Chemistry
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