Forecasting ; Quantum Theory ; Toxicology ; trends

From neurophenomenological perspectives, schizophrenia has been conceptualized as "a disorder with heterogeneous manifestations that can be integrally understood to involve fundamental perturbations in consciousness". While these theoretical constructs based on consciousness facilitate understanding the 'gestalt' of schizophrenia, systematic research to unravel translational implications of these models is warranted. To address this, one needs to begin with exploration of plausible biological underpinnings of "perturbed consciousness" in schizophrenia. In this context, an attractive proposition to understand the biology of consciousness is "the orchestrated object reduction (Orch-OR) theory" which invokes quantum processes in the microtubules of neurons. The Orch-OR model is particularly important for understanding schizophrenia especially due to the shared 'scaffold' of microtubules. The initial sections of this review focus on the compelling evidence to support the view that "schizophrenia is a disorder of consciousness" through critical summary of the studies that have demonstrated self-abnormalities, aberrant time perception as well as dysfunctional intentional binding in this disorder. Subsequently, these findings are linked with 'Orch-OR theory' through the research evidence for aberrant neural oscillations as well as microtubule abnormalities observed in schizophrenia. Further sections emphasize the applicability and translational implications of Orch-OR theory in the context of schizophrenia and elucidate the relevance of quantum biology to understand the origins of this puzzling disorder as "fundamental disturbances in consciousness".
Biology ; Consciousness* ; Microtubules ; Neurons ; Quantum Theory* ; Schizophrenia* ; Time Perception

Fetal electrocardiogram (FECG) is an objective index of the activities of fetal cardiac electrophysiology. The acquired FECG is interfered by maternal electrocardiogram (MECG). How to extract the fetus ECG quickly and effectively has become an important research topic. During the non-invasive FECG extraction algorithms, independent component analysis(ICA) algorithm is considered as the best method, but the existing algorithms of obtaining the decomposition of the convergence properties of the matrix do not work effectively. Quantum particle swarm optimization (QPSO) is an intelligent optimization algorithm converging in the global. In order to extract the FECG signal effectively and quickly, we propose a method combining ICA and QPSO. The results show that this approach can extract the useful signal more clearly and accurately than other non-invasive methods.
Algorithms ; Electrocardiography ; methods ; Fetal Heart ; physiology ; Humans ; Principal Component Analysis ; Quantum Theory ; Signal Processing, Computer-Assisted

An automatic detection of Electrocardiogram (ECG) using Quantum Neural Networks (QNN) with multiresolution analysis is given in the paper. QNN originates from exploiting BP neural networks. With the quantum neurons, QNN can model the levels of uncertainty arising from complex classification problems. Its potential advantage over conventional methods is based on the argument for reliability. The fuzzy feature is expected to enhance the reliability of the network, which is critical for improving desirable diagnosis accuracy. And wavelet transform with multiresolution analysis is adopted in ECG pretreatment for reducing the numbers of neurons. So it can improve convergence speed of the network. The results of simulation confirmed the feasibility of the proposed approach.
Electrocardiography ; instrumentation ; methods ; Humans ; Neural Networks (Computer) ; Pattern Recognition, Automated ; Quantum Theory ; Signal Processing, Computer-Assisted

AIMTo study the four diastereomers of leucogen and structure of the related substances.

METHODSLC-DAD, LC-MS/MS and LC- 1H NMR were used. LC was carried out with a Phenomnex Luna C18 (250 mm x 4.60 mm ID, 5 microm) column and a mobile phase of water-acetonitrile-glacial acetic acid (58:42: 0.3).

RESULTSThe structures of leucogen and its related substances were identified. Leucogen and the related substances were found to have four diastereomers in solution state separately. The stability and transformation of the four diastereomers were analyzed and 3R4S5R was found to be more stable than the others according to quantum calculations.

CONCLUSIONLeucogen have four diastereomers in solution state and it can transform from one diastereomer to the others, and the 3R4S5R is more stable than the others.

Chromatography, Liquid ; Magnetic Resonance Spectroscopy ; Molecular Structure ; Quantum Theory ; Solutions ; Spectrometry, Mass, Electrospray Ionization ; Stereoisomerism ; Thiazolidines ; analysis ; chemistry

A new qualitative and quantitative analytical method of the chromatographic fingerprints: the Total Quantum Statistical Moment (TQSM) has been eluciated and established according to statistical moment principle. The study was carried out with model drugs as the alcohol extracted liquid for Radix et Rhizoma Rhei (AELRR) by HPLC under the chromatographic conditions that the column was C18, 4.6 mm x 250 mm, 5 microm; the detection of wavelengths was set at 254 nm; a solution of acetonitrile: 1% acetic acid water (from 0:100 to 100:0) was carried with gradient elution as the mobile phase; the ratio of flow was 1 mL min(-1); the temperature was 40 degrees C. The coefficients were dealt with Excel document. It has been established the expressions that consists of four main parameters: 1) total quantum zero moment as AUC(T), area under curve; 2) total quantum respondent ratio as AUCPW(T), area under curve per weight; 3) total quantum center moment as MCRT(T), mean chromatographic retention time of total quantum, expressed by lambda(T); 4) total quantum variance as VCRT(T), variance of mean chromatographic retention time of total quantum, expressed by sigma2(T), by which we have obtained. The TQSM's parameters of the AELRR, such as AUC(T) as 3.273 x 10(8) microV s, AUCPW(T) as 2.286 x 10(6) microV s mg (-1), MCRT(T) as 33.50 min, VCRT(T) as 484.4 min2, and total quantum concentration as 143.2 mg mL(-1). The total quantum statistic moment can be characterized the curve of chromatographic fingerprints with expressive parameters above, also used to quantitative analyses by AUC(T), to qualitative analyses by AUCPW(T), MCR(T), and VCRT(T).
Anthraquinones ; analysis ; Chromatography, High Pressure Liquid ; methods ; Drugs, Chinese Herbal ; chemistry ; isolation & purification ; Ecosystem ; Emodin ; analogs & derivatives ; analysis ; Plant Roots ; chemistry ; Plants, Medicinal ; chemistry ; Quantum Theory ; Rheum ; chemistry

The quantum chemical method is employed to study the modified asymmetric allylation of benzaldehyde controlled by diisopropyl D-(-)-tartrate auxiliary. All the structures are optimized completely at the B3LYP/6-31G(d,p) level. The (R)-secondary alcohol can be achieved mainly through a six-membered ring chair-like transition state structure. From the relative reaction rates theory the main product configuration predicted is in agreement with the experiment result.
Benzaldehydes ; analysis ; chemistry ; Boronic Acids ; analysis ; chemistry ; Carbon ; analysis ; chemistry ; Computer Simulation ; Hydrogen ; analysis ; chemistry ; Isomerism ; Models, Chemical ; Models, Molecular ; Molecular Conformation ; Phase Transition ; Quantum Theory ; Solutions

AIMTo investigate antimalarial mechanism of Qinghaosu ( QHS) and its derivatives.

METHODSThe electronic structure of QHS and its derivatives were completely optimized and calculated at B3LYP/6-31G * level, while the route was at HF/STO-3G level.

RESULTSThe peroxide bridge is the active center of QHS and induced by ferrous iron to produce cyclic product.

CONCLUSIONHeme can link with QHS derivatives.

Antimalarials ; chemistry ; isolation & purification ; Artemisia ; chemistry ; Artemisinins ; chemistry ; isolation & purification ; Electron Transport ; Free Radicals ; chemistry ; Heme ; chemistry ; Models, Chemical ; Peroxides ; chemistry ; Plants, Medicinal ; chemistry ; Quantum Theory

OBJECTIVETo study the effect of halo substitution on disubstituted aryl semicarbazones on the anticonvulsant potential and model the activity based on quantum mechanics.

METHODSA series of twenty-six compounds of N(4)-(4-bromo-3-methylphenyl) semicarbazones were synthesized and evaluated for the anticonvulsant activity in the maximal electroshock seizure (MES) and subcutaneous pentylenetetrazole (scPTZ) seizure threshold tests. Some potential compounds were also tested in the subcutaneous strychnine (scSTY) and subcutaneous picrotoxin (scPIC) seizure threshold tests. The synthesized compounds were tested for behavioral impairment and CNS (central nervous system) depression in mice. Quantum mechanical modelling was carried out on these compounds to gain understanding on the structural features essential for activity.

RESULTSSome compounds possessed broad spectrum anticonvulsant activity as indicated by their effect in pentylenetetrazole, strychnine, picrotoxin and maximal electroshock seizures models in resemblance to other aryl semicarbazone derivatives reported earlier. The higher the difference in HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital) energy levels was, the greater was the activity profile.

CONCLUSIONThe pharmacophoric requirements for compounds to exhibit anticonvulsant activity that includes one aryl unit in proximity to a hydrogen donor-acceptor domain and an electron donor have been justified with the molecular orbital surface analysis of the synthesized compounds.

Animals ; Anticonvulsants ; chemical synthesis ; chemistry ; pharmacology ; Male ; Mice ; Models, Molecular ; Molecular Structure ; Quantum Theory ; Rats ; Rats, Sprague-Dawley ; Semicarbazones ; chemical synthesis ; chemistry ; pharmacology ; Thermodynamics

We review major computational chemistry techniques applied in industrial enzyme studies, especially approaches intended for guiding enzyme engineering. These include molecular mechanics force field and molecular dynamics simulation, quantum mechanical and combined quantum mechanical/molecular mechanical approaches, electrostatic continuum models, molecular docking, etc. These approaches are essentially introduced from the following two angles for viewing: one is about the methods themselves, including the basic concepts, the primary computational results, and potential advantages and limitations; the other is about obtaining valuable information from the respective calculations to guide the design of mutants and mutant libraries.
Enzymes ; chemistry ; genetics ; metabolism ; Molecular Docking Simulation ; Molecular Dynamics Simulation ; Mutant Proteins ; chemistry ; genetics ; metabolism ; Protein Engineering ; Quantum Theory ; Static Electricity