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Quantum Medicine

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
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
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...
October 18, 2016: Journal of Organic Chemistry
Shaukat Ali M Shaikh, Atanu Barik, Beena G Singh, Ramani V Madukuri, Neduri V Balaji, Gottumukkal 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 (N3(•)) and trichloromethyl peroxyl radicals (CCl3O2(•)), 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)...
October 13, 2016: Free Radical Research
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
Baifan Wang, Xin Wen, Zhen Xi
Protoporphyrinogen IX oxidase (PPO, EC 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
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...
October 5, 2016: Biopolymers
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
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...
September 5, 2016: Chemphyschem: a European Journal of Chemical Physics and Physical Chemistry
Samir M Osman, Alaadin E El-Haddad, Mohamed A El-Raey, Soad M Abd El-Khalik, Mahmoud A Koheil, Michael Wink
BACKGROUND: Caesalpinia gilliesii Hook is an ornamental shrub with showy yellow flowers. It was used in folk medicine due to its contents of different classes of secondary metabolites. In our previous study, dichloromethane extract of C. gilliesii flowers showed a good antioxidant activity. AIM OF THE STUDY: Isolation and identification of bioactive hepatoprotective compounds from C. gilliesii flowers dichloromethane fraction. MATERIALS AND METHODS: The hepatoprotective activity of dichloromethane fraction and isolated compounds were studied in CCl4-intoxicated rat liver slices by measuring liver injury markers (alanine aminotransferase, aspartate aminotransferase and glutathione [GSH])...
May 2016: Pharmacognosy Magazine
Nina Kasyanenko, Vladimir Bakulev, Igor Perevyazko, Tatiana Nekrasova, Olga Nazarova, Alexandr Slita, Yulia Zolotova, Euginii Panarin
Creation of multifunctional nanoplatforms is one of the new approaches to complex treatment and diagnosis with the monitoring of the curative process. Inclusion of various components into the drug delivery system may reduce toxicity and enhance or modify the therapeutic effects of medicines. In particular, some properties of metal nanoparticles and nanoclusters provide the ability to create new systems for treatment and diagnosis of diseases, biocatalysis and imaging of objects. For example, the ability of metal nanoparticles to enhance the quantum yield of luminescence can be used in bioimaging and therapy...
October 20, 2016: Journal of Biotechnology
Samir D Sharma, Roland Fischer, Bjoern P Schoennagel, Peter Nielsen, Hendrik Kooijman, Jin Yamamura, Gerhard Adam, Peter Bannas, Diego Hernando, Scott B Reeder
PURPOSE: We aimed to determine the agreement between quantitative susceptibility mapping (QSM)-based biomagnetic liver susceptometry (BLS) and confounder-corrected R2* mapping with superconducting quantum interference device (SQUID)-based biomagnetic liver susceptometry in patients with liver iron overload. METHODS: Data were acquired from two healthy controls and 22 patients undergoing MRI and SQUID-BLS as part of routine monitoring for iron overload. Magnetic resonance imaging was performed on a 3T system using a three-dimensional multi-echo gradient-echo acquisition...
August 11, 2016: Magnetic Resonance in Medicine: Official Journal of the Society of Magnetic Resonance in Medicine
Sumit Sunil Chourasiya, Deepika Kathuria, Sampada Sunil Nikam, Ashok Ramakrishnan, Sadhika Khullar, Sanjay K Mandal, Asit K Chakraborti, Prasad V Bharatam
Guanylhydrazones have been known for a long time and have wide applications in organic synthesis, medicinal chemistry and material science; however, little attention has been paid towards their electronic and structural properties. Quantum chemical analysis on several therapeutically important guanylhydrazones indicated that all of them prefer the azine tautomeric state (by about 3-12 kcal/mol). A set of simple and conjugated azines were designed using quantum chemical methods, whose tautomeric preference towards the azine tautomer is in the range of 3-8 kcal/mol...
August 5, 2016: Journal of Organic Chemistry
Santanu Patra, Raksha Choudhary, Ekta Roy, Rashmi Madhuri, Prashant K Sharma
Like the two sides of a coin, any new invention or discovery also possess their two faces. Similarly, while nanomaterials were identified as a boon in several fields like industrial, medicinal or agriculture; some of them have been also validated as a risk to the environment and living organisms. In this report, we addressed an efficient optical method for the detection of popularly used titanium dioxide nanoparticle (TiO2) by a size-specific imprinted polymer embedded heteroatom-doped carbon nanodots (CNDs) decorated at the surface of the water-soluble magnetic nanoparticle...
December 15, 2016: Biosensors & Bioelectronics
Mehrnaz Hatami, Khalil Kariman, Mansour Ghorbanpour
Engineered nanomaterials (ENMs) possess remarkable physicochemical characteristics suitable for different applications in medicine, pharmaceuticals, biotechnology, energy, cosmetics and electronics. Because of their ultrafine size and high surface reactivity, ENMs can enter plant cells and interact with intracellular structures and metabolic pathways which may produce toxicity or promote plant growth and development by diverse mechanisms. Depending on their type and concentration, ENMs can have positive or negative effects on photosynthesis, photochemical fluorescence and quantum yield as well as photosynthetic pigments status of the plants...
November 15, 2016: Science of the Total Environment
Yu-Meng Gao, Tian-Yu Sun, Min Ma, Guo-Dong Chen, Zheng-Qun Zhou, Chuan-Xi Wang, Dan Hu, Li-Guo Chen, Xin-Sheng Yao, Hao Gao
Adeninealkylresorcinol (1), an unusual alkylresorcinol with adenine-alkylresorcinol conjoined skeleton, was isolated from an endophytic fungus Lasiodiplodia sp. obtained from a traditional Chinese medicine Houttuynia cordata Thunb., together with three new biogenetically related compounds (2-4). Their structures were elucidated by comprehensive spectroscopic analysis, and the absolute configuration of 4 was determined by the modified Mosher's method and quantum chemical calculation. Among them, adeninealkylresorcinol (1) is the first alkylresorcinol tethered with nucleobase...
July 2016: Fitoterapia
Edurne Luque-Michel, Edurne Imbuluzqueta, Víctor Sebastián, María J Blanco-Prieto
INTRODUCTION: Cancer is a leading cause of death worldwide and efficient new strategies are urgently needed to combat its high mortality and morbidity statistics. Fortunately, over the years, nanotechnology has evolved as a frontrunner in the areas of imaging, diagnostics and therapy, giving the possibility of monitoring, evaluating and individualizing cancer treatments in real-time. AREAS COVERED: Polymer-based nanocarriers have been extensively studied to maximize cancer treatment efficacy and minimize the adverse effects of standard therapeutics...
June 24, 2016: Expert Opinion on Drug Delivery
François Guérard, Yong-Sok Lee, Kwamena Baidoo, Jean-François Gestin, Martin W Brechbiel
Aryliodonium salts have become precursors of choice for the synthesis of (18) F-labeled tracers for nuclear imaging. However, little is known on the reactivity of these compounds with heavy halides, that is, radioiodide and astatide, at the radiotracer scale. In the first comparative study of radiohalogenation of aryliodonium salts with (125) I(-) and (211) At(-) , initial experiments on a model compound highlight the higher reactivity of astatide compared to iodide, which could not be anticipated from the trends previously observed within the halogen series...
August 22, 2016: Chemistry: a European Journal
R Maria-Hormigos, B Jurado-Sánchez, A Escarpa
This frontier review covers recent advances in the field of nanomaterial-based micromotors for the development of novel labs-on-a-chip (LOCs). In this review, we will discuss how carbon nanomaterials "on-board" of micromotors offer particular promise for diverse LOC applications. New trends in the field, directed towards the use of quantum dots and nanoparticles as functional materials for sophisticated micromotors, will be reviewed. Micromotor strategies using functionalized catalytic microengines to capture and transport (bio)molecules between the different reservoirs of LOC devices will also be covered...
July 7, 2016: Lab on a Chip
G D Dracoulis, P M Walker, F G Kondev
The structure of nuclear isomeric states is reviewed in the context of their role in contemporary nuclear physics research. Emphasis is given to high-spin isomers in heavy nuclei, with [Formula: see text]. The possibility to exploit isomers to study some of the most exotic nuclei is a recurring theme. In spherical nuclei, the role of octupole collectivity is discussed in detail, while in deformed nuclei the limitations of the K quantum number are addressed. Isomer targets and isomer beams are considered, along with applications related to energy storage, astrophysics, medicine, and experimental advances...
July 2016: Reports on Progress in Physics
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