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Small molecule structure

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https://www.readbyqxmd.com/read/29151208/strategies-for-efficient-sample-preparation-for-dynamic-nuclear-polarization-solid-state-nmr-of-biological-macromolecules
#1
Boris Itin, Ivan V Sergeyev
Solid-state NMR (SSNMR) is a powerful tool for the elucidation of structure and dynamics in biological macromolecules. Over the years, SSNMR spectroscopists have developed an array of techniques enabling the measurement of internuclear correlations, distances, and torsional angles; these have been applied to the study of a number of biological systems that are difficult to study by X-ray crystallography and solution NMR, including key biological targets such as membrane proteins and amyloid fibrils. Applications of SSNMR to other topic areas, including materials science, pharmaceuticals, and small molecules, have also flourished in recent years...
2018: Methods in Molecular Biology
https://www.readbyqxmd.com/read/29149726/protein-structure-based-drug-design-from-docking-to-molecular-dynamics
#2
REVIEW
Paweł Śledź, Amedeo Caflisch
Recent years have witnessed rapid developments of computer-aided drug design methods, which have reached accuracy that allows their routine practical applications in drug discovery campaigns. Protein structure-based methods are useful for the prediction of binding modes of small molecules and their relative affinity. The high-throughput docking of up to 10(6) small molecules followed by scoring based on implicit-solvent force field can robustly identify micromolar binders using a rigid protein target. Molecular dynamics with explicit solvent is a low-throughput technique for the characterization of flexible binding sites and accurate evaluation of binding pathways, kinetics, and thermodynamics...
November 14, 2017: Current Opinion in Structural Biology
https://www.readbyqxmd.com/read/29149495/a-redox-activated-g-quadruplex-dna-binder-based-on-a-platinum-iv-salphen-complex
#3
Ramon Vilar, Stephane Bandeira, Jorge Gonzalez Garcia, Evangelina Pensa, Tim Albrecht
There has been increasing interest in the development of small molecules that can selectively bind to G-quadruplex DNA structures. The latter have been associated to a number of key biological processes and therefore are proposed to be potential targets for drug development. In this paper we report the first example of a reduction-activated G-quadruplex DNA binder. We show that a new octahedral platinum(IV)-salphen complex does not interact with DNA in aqueous media at pH 7.4; however, upon addition of bio-reductants such as ascorbic acid or glutathione, the compound readily reduces to the corresponding square planar platinum(II) complex...
November 17, 2017: Angewandte Chemie
https://www.readbyqxmd.com/read/29149402/structural-insights-into-tctp-and-its-interactions-with-ligands-and-proteins
#4
Nadine Assrir, Florian Malard, Ewen Lescop
The 19-24 kDa Translationally Controlled Tumor Protein (TCTP) is involved in a wide range of molecular interactions with biological and nonbiological partners of various chemical compositions such as proteins, peptides, nucleic acids, carbohydrates, or small molecules. TCTP is therefore an important and versatile binding platform. Many of these protein-protein interactions have been validated, albeit only few received an in-depth structural characterization. In this chapter, we will focus on the structural analysis of TCTP and we will review the available literature regarding its interaction network from a structural perspective...
2017: Results and Problems in Cell Differentiation
https://www.readbyqxmd.com/read/29149299/twj-screen-an-isothermal-screening-assay-to-assess-ligand-dna-junction-interactions-in-vitro
#5
Ludivine Guyon, Marc Pirrotta, Katerina Duskova, Anton Granzhan, Marie-Paule Teulade-Fichou, David Monchaud
The quest for chemicals able to operate at selected genomic loci in a spatiotemporally controlled manner is desirable to create manageable DNA damages. Mounting evidence now shows that alternative DNA structures, including G-quadruplexes and branched DNA (or DNA junctions), might hamper proper progression of replication fork, thus triggering DNA damages and genomic instability. Therefore, small molecules that stabilize these DNA structures are currently scrutinized as a promising way to create genomic defects that cannot be dealt with properly by cancer cells...
November 15, 2017: Nucleic Acids Research
https://www.readbyqxmd.com/read/29148976/small-molecule-photoregulin3-prevents-retinal-degeneration-in-the-rho-p23h-mouse-model-of-retinitis-pigmentosa
#6
Paul A Nakamura, Andy A Shimchuk, Shibing Tang, Zhizhi Wang, Kole DeGolier, Sheng Ding, Thomas A Reh
Regulation of rod gene expression has emerged as a potential therapeutic strategy to treat retinal degenerative diseases like retinitis pigmentosa (RP). We previously reported on a small molecule modulator of the rod transcription factor Nr2e3, Photoregulin1 (PR1), that regulates the expression of photoreceptor-specific genes. Although PR1 slows the progression of retinal degeneration in models of RP in vitro, in vivo analyses were not possible with PR1. We now report a structurally unrelated compound, Photoregulin3 (PR3) that also inhibits rod photoreceptor gene expression, potentially though Nr2e3 modulation...
November 17, 2017: ELife
https://www.readbyqxmd.com/read/29148559/exploring-the-geometric-magnetic-and-electronic-properties-of-hofmann-mofs-for-drug-delivery
#7
Bikash Mandal, Jin Suk Chung, Sung Gu Kang
The geometric, magnetic, and electronic properties and the drug capturing abilities of Hofmann-type metal organic frameworks (MOFs) were examined using theoretical calculations. The detailed theoretical calculations predicted that the Hofmann sheet can have two different conformations, planar and twisted. The Ni-Co sheet was the most stable among the systems studied, whereas the Ni-Fe sheet was the least stable. All of the sheets were magnetic spin semiconductors, having Dirac-like and dispersionless bands, which give rise to a major spatial separation between the charge carriers upon excitation...
November 17, 2017: Physical Chemistry Chemical Physics: PCCP
https://www.readbyqxmd.com/read/29147558/discovery-and-design-of-self-assembling-peptides
#8
REVIEW
Shuguang Zhang
Peptides are ubiquitous in nature and useful in many fields, from agriculture as pesticides, in medicine as antibacterial and antifungal drugs founded in the innate immune systems, to medicinal chemistry as hormones. However, the concept of peptides as materials was not recognized until 1990 when a self-assembling peptide as a repeating segment in a yeast protein was serendipitously discovered. Peptide materials are so called because they have bona fide materials property and are made from simple amino acids with well-ordered nanostructures under physiological conditions...
December 6, 2017: Interface Focus
https://www.readbyqxmd.com/read/29147518/machine-learning-molecular-dynamics-for-the-simulation-of-infrared-spectra
#9
Michael Gastegger, Jörg Behler, Philipp Marquetand
Machine learning has emerged as an invaluable tool in many research areas. In the present work, we harness this power to predict highly accurate molecular infrared spectra with unprecedented computational efficiency. To account for vibrational anharmonic and dynamical effects - typically neglected by conventional quantum chemistry approaches - we base our machine learning strategy on ab initio molecular dynamics simulations. While these simulations are usually extremely time consuming even for small molecules, we overcome these limitations by leveraging the power of a variety of machine learning techniques, not only accelerating simulations by several orders of magnitude, but also greatly extending the size of systems that can be treated...
October 1, 2017: Chemical Science
https://www.readbyqxmd.com/read/29147502/chemical-space-guided-discovery-of-antimicrobial-bridged-bicyclic-peptides-against-pseudomonas-aeruginosa-and-its-biofilms
#10
Ivan Di Bonaventura, Xian Jin, Ricardo Visini, Daniel Probst, Sacha Javor, Bee-Ha Gan, Gaëlle Michaud, Antonino Natalello, Silvia Maria Doglia, Thilo Köhler, Christian van Delden, Achim Stocker, Tamis Darbre, Jean-Louis Reymond
Herein we report the discovery of antimicrobial bridged bicyclic peptides (AMBPs) active against Pseudomonas aeruginosa, a highly problematic Gram negative bacterium in the hospital environment. Two of these AMBPs show strong biofilm inhibition and dispersal activity and enhance the activity of polymyxin, currently a last resort antibiotic against which resistance is emerging. To discover our AMBPs we used the concept of chemical space, which is well known in the area of small molecule drug discovery, to define a small number of test compounds for synthesis and experimental evaluation...
October 1, 2017: Chemical Science
https://www.readbyqxmd.com/read/29146569/found-in-translation-how-preclinical-research-is-guiding-the-clinical-development-of-the-bcl2-selective-inhibitor-venetoclax
#11
REVIEW
Joel D Leverson, Deepak Sampath, Andrew J Souers, Saul H Rosenberg, Wayne J Fairbrother, Martine Amiot, Marina Konopleva, Anthony Letai
Since the discovery of apoptosis as a form of programmed cell death, targeting the apoptosis pathway to induce cancer cell death has been a high-priority goal for cancer therapy. After decades of effort, drug-discovery scientists have succeeded in generating small-molecule inhibitors of antiapoptotic BCL2 family proteins. Innovative medicinal chemistry and structure-based drug design, coupled with a strong fundamental understanding of BCL2 biology, were essential to the development of BH3 mimetics such as the BCL2-selective inhibitor venetoclax...
November 16, 2017: Cancer Discovery
https://www.readbyqxmd.com/read/29146326/changes-in-molecular-structure-of-chickpea-starch-during-processing-treatments-a-thin-layer-chromatography-study
#12
Yongkang Sun, Hualei Wang, Wei Wang, Bing Hu, Li Zhou, Hong Ye, Xiaoxiong Zeng
To detect the changes in molecular structure of chickpea starch during processing treatments, a thin layer chromatographic method for characterizing the molecular structure of chickpea starch was developed. With this method, the components in chickpea starch could be divided into amylopectin, small linear molecules and large linear molecules, and their contents could be determined. It was found that the degrees of polymerization of the large linear molecules and small linear molecules in chickpea enzyme-resistant starch were about 40 and below 15, respectively...
March 15, 2018: Food Chemistry
https://www.readbyqxmd.com/read/29145727/directly-observing-micelle-fusion-and-growth-in-solution-by-liquid-cell-transmission-electron-microscopy
#13
Lucas R Parent, Evangelos Bakalis, Abelardo Ramírez-Hernández, Jacquelin K Kammeyer, Chiwoo Park, Juan de Pablo, Francesco Zerbetto, Joseph P Patterson, Nathan C Gianneschi
Amphiphilic small molecules and polymers form commonplace nanoscale macromolecular compartments and bilayers, and as such are truly essential components in all cells and in many cellular processes. The nature of these architectures, including their formation, phase changes, and stimuli-response behaviors, is necessary for the most basic functions of life, and over the past half-century, these natural micellar structures have inspired a vast diversity of industrial products, from biomedicines to detergents, lubricants, and coatings...
November 17, 2017: Journal of the American Chemical Society
https://www.readbyqxmd.com/read/29144742/successful-identification-of-cardiac-troponin-calcium-sensitizers-using-a-combination-of-virtual-screening-and-roc-analysis-of-known-troponin-c-binders
#14
Melanie L Aprahamian, Svetlana B Tikunova, Morgan V Price, Andres F Cuesta, Jonathan P Davis, Steffen Lindert
Calcium-dependent cardiac muscle contraction is regulated by the protein complex troponin. Calcium binds to the N-terminal domain of troponin C (cNTnC) which initiates the process of contraction. Heart failure is a consequence of a disruption of this process. With the prevalence of this condition, a strong need exists to find novel compounds to increase the calcium sensitivity of cNTnC. Desirable are small chemical molecules that bind to the interface between cTnC and the cTnI switch peptide and exhibit calcium sensitizing properties by possibly stabilizing cTnC in an open conformation...
November 16, 2017: Journal of Chemical Information and Modeling
https://www.readbyqxmd.com/read/29144729/an-optical-nanoantenna-for-single-molecule-based-detection-of-zika-virus-nucleic-acids-without-molecular-multiplication
#15
Sarah Elisabeth Ochmann, Carolin Vietz, Kateryna Trofymchuk, Guillermo P Acuna, Birka Lalkens, Philip Tinnefeld
Due to the limited signal-to-background ratio, molecular diagnostics requires molecular amplification of the target molecules or molecular signal amplification after target recognition. For direct molecular detection, we demonstrate a purely physical fluorescence enhancement process which can elevate the fluorescence signal of single fluorescent dyes by several orders of magnitude. To this end, DNA origami-based optical antennas with a height of around 125 nm are used, which utilize metallic nanoparticles to create a hotspot where fluorescence signals are enhanced by plasmonic effects...
November 16, 2017: Analytical Chemistry
https://www.readbyqxmd.com/read/29143468/predictive-qsar-modeling-study-on-berberine-derivatives-with-hypolipidemic-activity
#16
Pan Yu, Dongdong Li, Junjun Ni, Linguo Zhao, Gang Ding, Zhenzhong Wang, Wei Xiao
Berberine (BBR) isolated from a Chinese herb, is identified as a new cholesterol-lowering small molecule, and hundreds of berberine derivatives have been obtained for optimization of their hypolipidemic activities in recent years. However, so far there is no available quantitative structure-activity relationship (QSAR) model used for the development of novel BBR analogs with hypolipidemic activities, mainly due to lack of lipid-lowering molecular mechanisms and target identification of BBR. In this paper, the tactics using ligand efficiency indices instead of pIC50 as the activity could be adopted for the development of BBR QSAR models...
November 16, 2017: Chemical Biology & Drug Design
https://www.readbyqxmd.com/read/29143375/an-immunoinformatics-approach-to-define-t-cell-epitopes-from-polyketide-and-non-ribosomal-peptide-synthesis-proteins-of-mycobacterium-tuberculosis-as-potential-vaccine-candidates
#17
S Dhivya, V Baskar, S R Kumar, R Sathishkumar
The role of polyketide and non-ribosomal proteins from the class of small molecule metabolism of Mycobacterium tuberculosis is well documented in envelope organization, virulence, and pathogenesis. Consequently, the identification of T cell epitopes from these proteins could serve to define potential antigens for the development of vaccines. Fourty-one proteins from polyketide and non-ribosomal peptide synthesis of small molecule metabolism proteins of M tuberculosis H37Rv were analyzed computationally for the presence of HLA class I binding nanomeric peptides...
November 16, 2017: Journal of Molecular Recognition: JMR
https://www.readbyqxmd.com/read/29142132/identification-of-a-small-molecule-that-compromises-the-structural-integrity-of-viroplasms-and-rotavirus-double-layered-particles
#18
Catherine Eichwald, Giuditta De Lorenzo, Elisabeth M Schraner, Guido Papa, Michela Bollati, Paolo Swuec, Matteo de Rosa, Mario Milani, Eloise Mastrangelo, Mathias Ackermann, Oscar R Burrone, Francesca Arnoldi
Despite the availability of two attenuated vaccines, rotavirus (RV) gastroenteritis remains an important cause of mortality among children in developing countries causing about 215,000 infant deaths annually. Currently, there are no specific antiviral therapies available. RV is a non-enveloped virus with a segmented double-stranded RNA genome. Viral genome replication and assembly of transcriptionally active double-layered particles (DLPs) take place in cytoplasmic viral structures called viroplasms. In this study, we describe strong impairment of the early stages of RV replication induced by a small molecule known as RNA polymerase III inhibitor, ML-60218 (ML)...
November 15, 2017: Journal of Virology
https://www.readbyqxmd.com/read/29141422/coverage-dependent-molecular-assembly-of-anthraquinone-on-au-111
#19
Andrew S DeLoach, Brad R Conrad, T L Einstein, Daniel B Dougherty
A scanning tunneling microscopy study of anthraquinone (AQ) on the Au(111) surface shows that the molecules self-assemble into several structures depending on the local surface coverage. At high coverages, a close-packed saturated monolayer is observed, while at low coverages, mobile surface molecules coexist with stable chiral hexamer clusters. At intermediate coverages, a disordered 2D porous network interlinking close-packed islands is observed in contrast to the giant honeycomb networks observed for the same molecule on Cu(111)...
November 14, 2017: Journal of Chemical Physics
https://www.readbyqxmd.com/read/29140697/accurate-excited-state-geometries-a-caspt2-and-coupled-cluster-reference-database-for-small-molecules
#20
Simon Budzak, Giovanni Scalmani, Denis Jacquemin
We present an investigation of the excited-state structural parameters determined for a large set of small compounds with the dual goals of defining reference values for further works and assessing the quality of the geometries obtained with relatively cheap computational approaches. In the first stage, we compare the excited-state geometries obtained with ADC(2), CC2, CCSD, CCSDR(3), CC3 and CASPT2 and large atomic basis sets. It is found that CASPT2 and CC3 results are generally in very good agreement with one another (typical differences of ca...
November 15, 2017: Journal of Chemical Theory and Computation
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