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Quantum Medicine

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https://www.readbyqxmd.com/read/28048935/engineered-diblock-polypeptides-improve-dna-and-gold-solubility-during-molecular-assembly
#1
Nicole A Estrich, Armando Hernandez-Garcia, Renko de Vries, Thomas H LaBean
Programmed molecular recognition is being developed for the bionanofabrication of mixed organic/inorganic supramolecular assemblies for applications in electronics, photonics, and medicine. For example, DNA-based nanotechnology seeks to exploit the easily programmed complementary base-pairing of DNA to direct assembly of complex, designed nanostructures. Optimal solution conditions for bionanofabrication, mimicking those of biological systems, may involve high concentrations of biomacromolecules (proteins, nucleic acids, etc...
January 6, 2017: ACS Nano
https://www.readbyqxmd.com/read/28004087/design-synthesis-in-vitro-antiproliferative-activity-binding-modeling-of-1-2-4-triazoles-as-new-anti-breast-cancer-agents
#2
Murat Genc, Zuhal Karagoz Genc, Suat Tekin, Suleyman Sandal, Muhammad Sirajuddin, Ben Hadda Taibi, Memet Sekerci
This article demonstrates the synthesis of 1,2,4-triazole derivatives and their applications in medicine particularly as anti-breast cancer agents which is a major issue of the present. The synthesized compounds were characterized by elemental analysis, FT-IR and NMR. DFT was used to study the quantum chemical calculations of geometries and vibrational wave numbers of 3-hydroxynaphthyl and p-tolyl substituted 1,2,4-triazoles in the ground state. The scaled harmonic vibrational frequencies obtained from the DFT method were compared with those of the FT-IR spectra and found good agreement...
December 2016: Acta Chimica Slovenica
https://www.readbyqxmd.com/read/27988019/nano-carbohydrates-synthesis-and-application-in-genetics-biotechnology-and-medicine
#3
REVIEW
Ali Jebali, Elham Khajeh Nayeri, Sima Roohana, Shiva Aghaei, Maede Ghaffari, Karim Daliri, Garcia Fuente
Combining nanoparticles with carbohydrate has triggered an exponential growth of research activities for the design of novel functional bionanomaterials, nano-carbohydrates. Recent advances in versatile synthesis of glycosylated nanoparticles have paved the way towards diverse biomedical applications. The accessibility of a wide variety of these structured nanosystems, in terms of shape, size, and organization around stable nanoparticles, has readily contributed to their development and application in nanomedicine...
November 9, 2016: Advances in Colloid and Interface Science
https://www.readbyqxmd.com/read/27983838/long-chain-saturated-and-unsaturated-carboxylic-acids-filling-a-large-gap-of-knowledge-in-their-enthalpies-of-formation
#4
Donald W Rogers, Andreas A Zavitsas
Despite their abundance in nature and their importance in biology, medicine, nutrition, and in industry, gas phase enthalpies of formation of many long chain saturated and unsaturated fatty acids and of dicarboxylic acids are either unavailable or have been estimated with large uncertainties. Available experimental values for stearic acid show a spread of 68 kJ mol(-1). This work fills the knowledge gap by obtaining reliable values by quantum theoretical calculations using G4 model chemistry. Compounds with up to 20 carbon atoms are treated...
December 28, 2016: Journal of Organic Chemistry
https://www.readbyqxmd.com/read/27943553/cell-surface-nano-modulation-for-non-invasive-in%C3%A2-vivo-near-ir-stem-cell-monitoring
#5
Woo Jung Shin, Seung Won Shin, Ji Soo Yuk, Lunjakorn Amornkitbamrung, Min Su Jang, In Hyun Song, Soon Won Choi, Insung Kang, Jin Young Lee, Hojae Bae, Kyung-Sun Kang, Soong Ho Um
A stem cell tracking system is in high demand for the determination of cell destinations and for the validation of cell therapeutic efficacy in regenerative transplantation. To date, near-infrared (NIR) imaging technology has received considerable attention in cell behavior monitoring, owing to its patient compatibility, easy accessibility and cost effectiveness. Conventionally, in vivo cell tracking has been visualized by direct in-cell staining with NIR, where it may be achieved by complicated genetic engineering...
December 10, 2016: ChemMedChem
https://www.readbyqxmd.com/read/27910789/methoxyflavones-from-new-lingzhi-medicinal-mushroom-ganoderma-lingzhi-agaricomycetes
#6
Kuniyoshi Shimizu, Yhiya M Amen, Satoru Kaifuchi
Ganoderma lingzhi is one of the most famous medicinal fungi in the world. It has been used in folk medicine, especially in East Asian countries. It is also a white-rot fungus with strong wood degradation ability, especially against lignin. Different classes of bioactive natural products have been reported in Ganoderma, including triterpenes, polysaccharides, sterols, and peptides. The triterpenes and polysaccharides are the primary bioactive compounds of Ganoderma. We report for the first time the presence of 3 methoxyflavones as minor constituents in G...
2016: International Journal of Medicinal Mushrooms
https://www.readbyqxmd.com/read/27875310/extending-halogen-based-medicinal-chemistry-to-proteins-iodo-insulin-as-a-case-study
#7
Krystel El Hage, Vijay Pandyarajan, Nelson B Phillips, Brian J Smith, John G Menting, Jonathan Whittaker, Michael C Lawrence, Markus Meuwly, Michael A Weiss
Insulin, a protein critical for metabolic homeostasis, provides a classical model for protein design with application to human health. Recent efforts to improve its pharmaceutical formulation demonstrated that iodination of a conserved tyrosine (Tyr(B26)) enhances key properties of a rapid-acting clinical analog. Moreover, the broad utility of halogens in medicinal chemistry has motivated the use of hybrid quantum- and molecular-mechanical methods to study proteins. Here, we (i) undertook quantitative atomistic simulations of 3-[iodo-Tyr(B26)]insulin to predict its structural features, and (ii) tested these predictions by X-ray crystallography...
December 30, 2016: Journal of Biological Chemistry
https://www.readbyqxmd.com/read/27853987/evaluation-of-tspo-pet-ligands-18-f-vuiis1009a-and-18-f-vuiis1009b-tracers-for-cancer-imaging
#8
Dewei Tang, Jun Li, Jason R Buck, Mohamed Noor Tantawy, Yan Xia, Joel M Harp, Michael L Nickels, Jens Meiler, H Charles Manning
PURPOSE: Positron emission tomography (PET) ligands targeting translocator protein (TSPO) are potential imaging diagnostics of cancer. In this study, we report two novel, high-affinity TSPO PET ligands that are 5,7 regioisomers, [(18)F]VUIIS1009A ([(18)F]3A) and [(18)F]VUIIS1009B ([(18)F]3B), and their initial in vitro and in vivo evaluation in healthy mice and glioma-bearing rats. PROCEDURES: VUIIS1009A/B was synthesized and confirmed by X-ray crystallography. Interactions between TSPO binding pocket and novel ligands were evaluated and compared with contemporary TSPO ligands using 2D (1)H-(15)N heteronuclear single quantum coherence (HSQC) spectroscopy...
November 16, 2016: Molecular Imaging and Biology: MIB: the Official Publication of the Academy of Molecular Imaging
https://www.readbyqxmd.com/read/27812591/photochemical-formation-of-quinone-methides-from-peptides-containing-modified-tyrosine
#9
Antonija Husak, Benjamin P Noichl, Tatjana Šumanovac Ramljak, Margareta Sohora, Đani Škalamera, Nediljko Budiša, Nikola Basarić
We have demonstrated that quinone methide (QM) precursors can be introduced in the peptide structure and used as photoswitchable units for peptide modifications. QM precursor 1 was prepared from protected tyrosine in the Mannich reaction, and further used as a building block in peptide synthesis. Moreover, peptides containing tyrosine can be transformed into a photoactivable QM precursor by the Mannich reaction which can afford monosubstituted derivatives 2 or bis-substituted derivatives 3. Photochemical reactivity of modified tyrosine 1 and dipeptides 2 and 3 was studied by preparative irradiation in CH3OH where photodeamination and photomethanolysis occur...
November 4, 2016: Organic & Biomolecular Chemistry
https://www.readbyqxmd.com/read/27811467/genus-epidemicus-are-notions-of-entanglement-relevant-to-the-homeopathic-understanding-of-epidemic-disease
#10
Lionel R Milgrom
BACKGROUND: Patient-practitioner-remedy (PPR) entanglement postulates non-local triadic interaction between patient (Px), practitioner (Pr) and potentised medicine (Rx), resulting in the patient's journey to cure; the in-depth homeopathic interview is considered a major contributing factor in this process. Also, by modelling entelechy, a quantised gyroscopic analogue of the Vital Force (Vf) has been developed. OBJECTIVE: To discover whether entanglement notions explain the mode of action of homeopathy during the treatment of epidemic diseases, when the individualising in-depth homeopathic interview is neither possible nor necessary...
2016: Forschende Komplementärmedizin, Research in Complementary Medicine
https://www.readbyqxmd.com/read/27787685/facile-synthesis-and-photophysical-characterization-of-new-quinoline-dyes
#11
Giovanny Carvalho Dos Santos, Aloisio de Andrade Bartolomeu, Valdecir Farias Ximenes, Luiz Carlos da Silva-Filho
This paper describes the synthesis of new quinoline derivatives, molecules that has been long interest in the organic and medicinal chemistry. Through the Multicomponent Reaction (MCR), an important tool in modern synthetic methodology, that generate products with good structural complexity, in addition to economy of atoms and selectivity, we provide easy access to the preparation of quinoline derivatives. The reactions were promoted by niobium pentachloride, as a Lewis acid. Subsequently, the synthesis of new aminoquinoline derivatives with good yields was performed using Pd/C and hydrazine...
October 27, 2016: Journal of Fluorescence
https://www.readbyqxmd.com/read/27771627/anti-inflammatory-activity-of-highly-oxygenated-terpenoids-from-achillea-biebersteinii-afan
#12
Abou El-Hamd H Mohamed, Naglaa S Mohamed, Ahmed R Hamed, Mohamed-Elamir F Hegazy
In continuation of our chemical investigation on some medicinal plants of the genus Achillea, chromatographic investigation of the methylene chloride/methanol (1:1) extract of the air-dried aerial part of Achillea biebersteinii Afan. (family Asteraceae) afforded a new natural monoterpene (2), in addition to two known sesquiterpenes (3 and 4). Compound 1 was isolated as light needle crystals. Structures were established on the basis of MS and NMR spectroscopic (1H, 13C, 1H-1H correlation spectroscopy, heteronuclear multiple-quantum coherence and heteronuclear multiple-bond correlation) data and in case of compound 1 were confirmed by X-ray analysis...
October 24, 2016: Zeitschrift Für Naturforschung. C, A Journal of Biosciences
https://www.readbyqxmd.com/read/27768375/quantum-change-point
#13
Gael Sentís, Emilio Bagan, John Calsamiglia, Giulio Chiribella, Ramon Muñoz-Tapia
Sudden changes are ubiquitous in nature. Identifying them is crucial for a number of applications in biology, medicine, and social sciences. Here we take the problem of detecting sudden changes to the quantum domain. We consider a source that emits quantum particles in a default state, until a point where a mutation occurs that causes the source to switch to another state. The problem is then to find out where the change occurred. We determine the maximum probability of correctly identifying the change point, allowing for collective measurements on the whole sequence of particles emitted by the source...
October 7, 2016: Physical Review Letters
https://www.readbyqxmd.com/read/27755873/hydrogen-bonding-induced-fluorescence-water-soluble-and-polarity-independent-solvatochromic-fluorophores
#14
Yohei Okada, Masae Sugai, Kazuhiro Chiba
Fluorophores with emission wavelengths that shift depending on their hydrogen-bonding microenvironment in water would be fascinating tools for the study of biological events. Herein we describe the design and synthesis of a series of water-soluble solvatochromic fluorophores, 2,5-bis(oligoethylene glycol)oxybenzaldehydes (8-11) and 2,5-bis(oligoethylene glycol)oxy-1,4-dibenzaldehydes (14-17), based on a push-pull strategy. Unlike typical examples in this class of fluorophores, the fluorescence properties of these compounds are independent of solvent polarity and become fluorescent upon intermolecular hydrogen-bonding, exhibiting high quantum yields (up to ϕ = 0...
November 18, 2016: Journal of Organic Chemistry
https://www.readbyqxmd.com/read/27733076/free-radical-reactions-of-isoxazole-and-pyrazole-derivatives-of-hispolon-kinetics-correlated-with-molecular-descriptors
#15
Shaukat Ali M Shaikh, Atanu Barik, Beena G Singh, Ramani V Modukuri, Neduri V Balaji, Gottumukkala V Subbaraju, Devidas B Naik, K Indira Priyadarsini
Hispolon (HS), a natural polyphenol found in medicinal mushrooms, and its isoxazole (HI) and pyrazole (HP) derivatives have been examined for free radical reactions and in vitro antioxidant activity. Reaction of these compounds with one-electron oxidant, azide radicals ([Formula: see text]) and trichloromethyl peroxyl radicals ([Formula: see text]), model peroxyl radicals, studied by nanosecond pulse radiolysis technique, indicated formation of phenoxyl radicals absorbing at 420 nm with half life of few hundred microseconds (μs)...
December 2016: Free Radical Research
https://www.readbyqxmd.com/read/27722408/role-of-a-singlet-diradical-character-in-carbon-nanomaterials-a-novel-hot-spot-for-efficient-nonlinear-optical-materials
#16
Shabbir Muhammad, Masayoshi Nakano, Abdullah G Al-Sehemi, Yasutaka Kitagawa, Ahmad Irfan, Aijaz R Chaudhry, Ryohei Kishi, Soichi Ito, Kyohei Yoneda, Kotaro Fukuda
Carbon atoms have the potential to produce a variety of fascinating all-carbon structures with amazing electronic and mechanical properties. Over the last few decades, several efforts have been made using experimental and computational techniques to functionalize graphene, carbon nanotubes and fullerenes for potential use in modern hi-tech electronic, medicinal, optical and nonlinear optical (NLO) applications. Since photons replaced electrons as a carrier of information, the field of NLO material design has drawn immense interest in contemporary materials science...
September 30, 2016: Nanoscale
https://www.readbyqxmd.com/read/27712043/molecular-simulations-bring-new-insights-into-protoporphyrinogen-ix-oxidase-protoporphyrinogen-ix-interaction-modes
#17
Baifan Wang, Xin Wen, Zhen Xi
Protoporphyrinogen IX oxidase (PPO, EC 1.3.3.4) catalyzes the oxidation of protoporphyrinogen IX (protogen IX) to protoporphyrin IX (proto IX) in the haem/chlorophyll biosynthetic pathway. Although extensive studies of PPO have already afforded many insights into its biological function and its significance to agriculture and medicine, details of the enzymatic mechanism as well as the nature of the specific amino acids involved in substrate binding still remain largely unknown due to the lack of structural information about protogen IX binding to PPO...
October 2016: Molecular Informatics
https://www.readbyqxmd.com/read/27706801/collision-induced-thermochemistry-of-reactions-of-dissociation-of-glycyl-homopeptides-an-experimental-and-theoretical-analysis
#18
Bojidarka Ivanova, Michael Spiteller
The research draws on experimental and theoretical data about energetics and kinetics of mass spectrometric (MS) reactions of glycyl homopenta- (G5) and glycyl homohexapeptides (G6). It shows the great applicability of the methods of quantum chemistry to predict MS profile of peptides using energetics of collision induced dissociation (CID) fragment species. Mass spectrometry is among irreplaceable methods, providing unambiguous qualitative, quantitative and structural information about analytes, applicable to many scientific areas like environmental chemistry; food chemistry; medicinal chemistry; and more...
February 2017: Biopolymers
https://www.readbyqxmd.com/read/27696206/molecular-recognition-of-azelaic-acid-and-related-molecules-with-dna-polymerase-i-investigated-by-molecular-modeling-calculations
#19
Jakaria Shawon, Akib Mahmud Khan, Adhip Rahman, Mohammad Mazharol Hoque, Mohammad Abdul Kader Khan, Mohammed G Sarwar, Mohammad A Halim
Molecular recognition has central role on the development of rational drug design. Binding affinity and interactions are two key components which aid to understand the molecular recognition in drug-receptor complex and crucial for structure-based drug design in medicinal chemistry. Herein, we report the binding affinity and the nonbonding interactions of azelaic acid and related compounds with the receptor DNA polymerase I (2KFN). Quantum mechanical calculation was employed to optimize the modified drugs using B3LYP/6-31G(d,p) level of theory...
October 1, 2016: Interdisciplinary Sciences, Computational Life Sciences
https://www.readbyqxmd.com/read/27595561/competition-between-halogen-hydrogen-and-dihydrogen-bonding-in-brominated-carboranes
#20
Jindřich Fanfrlík, Josef Holub, Zdeňka Růžičková, Jan Řezáč, Paul D Lane, Derek A Wann, Drahomír Hnyk, Aleš Růžička, Pavel Hobza
Halogen bonds are a subset of noncovalent interactions with rapidly expanding applications in materials and medicinal chemistry. While halogen bonding is well known in organic compounds, it is new in the field of boron cluster chemistry. We have synthesized and crystallized carboranes containing Br atoms in two different positions, namely, bound to C- and B-vertices. The Br atoms bound to the C-vertices have been found to form halogen bonds in the crystal structures. In contrast, Br atoms bound to B-vertices formed hydrogen bonds...
November 4, 2016: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
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