Quantum Hall Physics with Cold Atoms in Cylindrical Optical Lattices

We propose and study various realizations of a Hofstadter-Hubbard model on a cylinder geometry with fermionic cold atoms in optical lattices. The cylindrical optical lattice is created by copropagating Laguerre-Gauss beams, i.e.~light beams carrying orbital angular momentum. By strong focusing of the light beams we create a real space optical lattice in the form of rings, which are offset in energy. A second set of Laguerre-Gauss beams then induces a Raman-hopping between these rings, imprinting phases corresponding to a synthetic magnetic field (artificial gauge field). In addition, by rotating the lattice potential, we achieve a slowly varying flux through the hole of the cylinder, which allows us to probe the Hall response of the system as a realization of Laughlin's thought experiment. We study how in the presence of interactions fractional quantum Hall physics could be observed in this setup.Comment: 10 pages, 9 figure

PREVALENCE AND ASSOCIATED FACTORS OF ORAL NON-CANDIDA ALBICANS CANDIDA CARRIAGE IN DENTURE WEARERS IN SANA'A CITY- YEMEN

Objective: The objective of this study was to contrast the prevalence and species of colonization of Non-Candida albicans (NCAC) in the oral cavity of denture wearers and non-denture wearers; also asses associated risk factors of their colonization. Methods: A total of 208 subjects were studied: 104 denture wearers and 104 non-denture wearers, matched by age, sex, comprised the experimental control groups, respectively. Each subject was instructed to perform oral rinsing using a phosphate-buffered saline solution, which was expectorated processed for the recovery of Candida species on on Sabouraud dextrose agar. Isolates were identified by culturing on chromogenic Candida agar noting species-specific colony characteristics. Results: There was a significant oral carriage rate of NCAC among denture wearers (5.83% versus 11.1% in controls) with associated risk factor (5.4) (PV<0.001). The most common isolated NCAC were C. Krusi C. tropicalis with significant OR (5.5  4.7 respectively). When co-infections were considered, there was highly significant association of C. albicans + C. krusi oral colonization in cases (OR=4.56, PV<0.001). There was a significant oral carriage rate of NCAC among male denture wearers (36.9%, OR=6.6, PV˂0.001). In addition, there was a significant rate of NCAC colonization with complete denture (rate= 50%, OR=2.4, PV= 0.02). While no significant increase associated with colonization of NCAC with partial, acrylic /or chrome cobalt denture.   Conclusion: Based on the results of this study ability of NCAC were greater in denture wearers than non-denture wearers, also greater risk of NCAC were found with males, older ages, complete denture.      Peer Review History: Received 10 July 2018;   Revised 19 July; Accepted 18 August, Available online 15 September 2018 UJPR follows the most transparent and toughest ‘Advanced OPEN peer review’ system. The identity of the authors and, reviewers will be known to each other. This transparent process will help to eradicate any possible malicious/purposeful interference by any person (publishing staff, reviewer, editor, author, etc) during peer review. As a result of this unique system, all reviewers will get their due recognition and respect, once their names are published in the papers. We expect that, by publishing peer review reports with published papers, will be helpful to many authors for drafting their article according to the specifications. Auhors will remove any error of their article and they will improve their article(s) according to the previous reports displayed with published article(s). The main purpose of it is ‘to improve the quality of a candidate manuscript’. Our reviewers check the ‘strength and weakness of a manuscript honestly’. There will increase in the perfection, and transparency. Received file:        Reviewer's Comments: Average Peer review marks at initial stage: 5/10 Average Peer review marks at publication stage: 8/10 Reviewer(s) detail: Dr. Mohammed Sadeg Abdullah Al-Awar, Physiology & Histopathology Queen Arwa University and Amran University, Yemen, [email protected] Dr. Mahmoud S. Abdallah, University of Sadat city, Egypt, [email protected] Similar Articles: ORAL C.ALBICANS COLONIZATION AND NON-CANDIDA ALBICANS CANDIDA COLONIZATION AMONG UNIVERSITY STUDENTS, YEME

A Comprehensive Study of N-Butyl-1H-Benzimidazole

Imidazole derivatives have found wide application in organic and medicinal chemistry. In particular, benzimidazoles have proven biological activity as antiviral, antimicrobial, and antitumor agents. In this work, we experimentally and theoretically investigated N-Butyl-1H-benzimidazole. It has been shown that the presence of a butyl substituent in the N position does not significantly affect the conjugation and structural organization of benzimidazole. The optimized molecular parameters were performed by the DFT/B3LYP method with 6-311++G(d,p) basis set. This level of theory shows excellent concurrence with the experimental data. The non-covalent interactions that existed within our compound N-Butyl-1H-benzimidazole were also analyzed by the AIM, RDG, ELF, and LOL topological methods. The color shades of the ELF and LOL maps confirm the presence of bonding and non-bonding electrons in N-Butyl-1H-benzimidazole. From DFT calculations, various methods such as molecular electrostatic potential (MEP), Fukui functions, Mulliken atomic charges, and frontier molecular orbital (HOMO-LUMO) were characterized. Furthermore, UV-Vis absorption and natural bond orbital (NBO) analysis were calculated. It is shown that the experimental and theoretical spectra of N-Butyl-1H-benzimidazole have a peak at 248 nm; in addition, the experimental spectrum has a peak near 295 nm. The NBO method shows that the delocalization of the aσ-electron from σ (C1–C2) is distributed into antibonding σ* (C1–C6), σ* (C1–N26), and σ* (C6–H11), which leads to stabilization energies of 4.63, 0.86, and 2.42 KJ/mol, respectively. Spectroscopic investigations of N-Butyl-1H-benzimidazole were carried out experimentally and theoretically to find FTIR vibrational spectra. © 2022 by the authors

Catalytic sulfation of betulin with sulfamic acid : experiment and DFT calculation

Betulin is an important triterpenoid substance isolated from birch bark, which, together with its sulfates, exhibits important bioactive properties. We report on a newly developed method of betulin sulfation with sulfamic acid in pyridine in the presence of an Amberlyst(®)15 solid acid catalyst. It has been shown that this catalyst remains stable when being repeatedly (up to four cycles) used and ensures obtaining of sulfated betulin with a sulfur content of ~10%. The introduction of the sulfate group into the betulin molecule has been proven by Fourier-transform infrared, ultraviolet-visible, and nuclear magnetic resonance spectroscopy. The Fourier-transform infrared (FTIR) spectra contain absorption bands at 1249 and 835–841 cm(−1); in the UV spectra, the peak intensity decreases; and, in the nuclear magnetic resonance (NMR) spectra, of betulin disulfate, carbons С3 and С28 are completely shifted to the weak-field region (to 88.21 and 67.32 ppm, respectively) with respect to betulin. Using the potentiometric titration method, the product of acidity constants K(1) and K(2) of a solution of the betulin disulfate H(+) form has been found to be 3.86 × 10(–6) ± 0.004. It has been demonstrated by the thermal analysis that betulin and the betulin disulfate sodium salt are stable at temperatures of up to 240 and 220 °C, respectively. The density functional theory method has been used to obtain data on the most stable conformations, molecular electrostatic potential, frontier molecular orbitals, and mulliken atomic charges of betulin and betulin disulfate and to calculate the spectral characteristics of initial and sulfated betulin, which agree well with the experimental data

Non covalent interactions and molecular docking studies on morphine compound

The (5α,6α)-7,8-didehydro-4,5-epoxy-17-methylmorphinan-3,6-diol (morphine)molecule has been studied using the density functional theory and molecular docking methods and non covalent interactions. The conformational analysis of the molecule at the B3LYP/6−311++G** and HF/6−311++G** levels has been made. The comparison of the structural parameters computed using the B3LYP function with the experimental data has revealed their good agreement. The weak intermolecular interactions in the morphine structure have been analyzed using several techniques. The Hirshfeld surface study has been carried out to identify the diverse intermolecular interactions (mainly hydrogen bonds) and the … π stacking interactions. The analysis of the topological (AIM, ELF, LOL) and non covalent (RDG, IRI, DORI) interactions has revealed different categories of inter- and intramolecular contacts on the basis of the electron localization density and color scale indicator, respectively. The molecular docking study has been carried out to examine the possibility of biological application of the title conformer using the 1DLO (cancerous), 2BK3 (Parkinson), 3LN1 (inflammatory), 4HOE (microbial), and 5 K95 (schizophrenia) enzymes. The analysis has shown that the morphine structure can be used not only in analgesia, but also in the treatment of diseases. The investigated compound has shown good results with monoamine oxidase B (MOAB) at a score of −105.04 kcal/mol

Study of a new piperidone as an anti-Alzheimer agent : molecular docking, electronic and intermolecular interaction investigations by DFT method

In this work, experimental spectroscopic and theoretical methods as quantum chemical calculation were performed for 3-chloro-r(2),c(6)-bis(4-fluorophenyl)-3-methylpiperidin-4-one (abbreviated as CFMP). The CFMP was synthesized and analysed using FT-IR, 1H NMR, 13C NMR, and UV–Vis spectroscopy. Standard functional B3LYP/6–311++G(d,p) density functional theory (DFT) calculations were utilized for the CFMP compound. Molecular electrostatic potential, non-linear optical, and natural bond orbital studies were performed. The charge transfer inside the molecule was demonstrated using HOMO-LUMO energy calculations and Mulliken atomic charges. The vibrational frequency was computed using the DFT/B3LYP/6–311++G(d,p) method. The non-covalent interactions were investigated using the Hirshfeld surface analysis. Furthermore, molecular docking was studied to discover novel inhibitors and drugs in treating Alzheimer's diseases. Further, docking studies were performed to predict and describe the interactions of four proteins with the ligand. This result demonstrates that the CFMP has an inhibitor effect against Alzheimer's diseases

Molecular level interaction of solvents (water, benzene and DMSO) analysis of the 2-Bromo-6-nitrotoluene's reactive charge transfer, docking, and spectroscopic properties

The chemical structure of 2-Bromo-6-nitrotoluene was optimized using the B3LYP/6–311++G (d, p) basis set and density functional theory. Calculations were made on the molecules of the substance 2-Bromo-6-nitrotoluene's geometrical-parameters. A variety of DFT techniques, including border atomic orbitals, essential binding orbitals, local reaction descriptors, and molecular electrostatic potentials, are worn to test the reactivity of molecules. Several solvents (water, benzene and DMSO) were examined by UV–vis spectroscopy and vapor phase electronic transition. Estimated efficiency for the most heavily inhabited molecular orbital and even the least vacant molecular orbital describes electron excitation properties. Environmental toxicity, pharmacological similarity, localized orbital location, and electron localized function were assessed. To evaluate the material's metabolic processes, chemical interaction modelling was used. In conclusion, this paper offers a thorough investigation combining spectroscopic and quantum computational methods to evaluate the metabolic function and solvation impact of selected therapeutic substances. The information gathered is therefore very useful in planning for future study

ANALYSIS OF BIOFILMS FOR STREPTOCOCCUS MUTANS FROM DENTAL ROOT SURFACES OF ADULT PATIENTS WITH ROOT CARIES

Background and objectives: Knowledge of the pathogenicity of the primary etiological factor of root caries, the microbial biofilm, might provide important information for the development of diagnosis and treatment strategies. This study assessed the numbers and revealed the proportion of Mutans streptococci , which is potential important cariogenic organisms, in biofilms collected from lesions at root surfaces with active caries lesions (ARC), inactive caries lesions, and sound root surfaces (SRS). Material and methods: Samples were cultured in MSB agar for Mutans streptococci counts, and brain-heart infusion agar for total viable anaerobic counts. After incubation, the number of colony-forming units (CFUs) was determined and compared between groups by the Mann-Whitney U test with a significance level set at 95%. The proportion of counts of Mutans streptococci in the total viable microorganisms was also analyzed by Chi-square test. 108 samples (36 from each surface) from 36 patients were cultured and analyzed. Results: The mean±SD for the counts of active root caries lesions was 7.47±9.89 10, significantly higher than that of inactive root caries lesions (2.5±0.97) and sound root surfaces (3.03±0.71). In conclusion, a trend towards higher counts was evident for ARC. In the ARC lesions among the dominant oral anaerobic bacteria, we could not identify streptococcal colonies (unspecified) in 11% while in IRC lesions it occurred in 47%, and SRS it occurred in 47%. In addition, in ARC the samples were ≥0.1-≥10 (CFU x10) ≥0.1-≥10 colonies of Streptococcus mutans. Conclusion: In conclusion, a trend towards higher counts was evident for ARC and for most samples, the proportion of Streptococcus mutans was low relative to the viable number of total viable anaerobic microorganisms.                   Peer Review History: Received: 5 September 2021; Revised: 10 October; Accepted: 24 October, Available online: 15 November 2021 Academic Editor: Ahmad Najib, Universitas Muslim Indonesia,  Indonesia, [email protected] UJPR follows the most transparent and toughest ‘Advanced OPEN peer review’ system. The identity of the authors and, reviewers will be known to each other. This transparent process will help to eradicate any possible malicious/purposeful interference by any person (publishing staff, reviewer, editor, author, etc) during peer review. As a result of this unique system, all reviewers will get their due recognition and respect, once their names are published in the papers. We expect that, by publishing peer review reports with published papers, will be helpful to many authors for drafting their article according to the specifications. Auhors will remove any error of their article and they will improve their article(s) according to the previous reports displayed with published article(s). The main purpose of it is ‘to improve the quality of a candidate manuscript’. Our reviewers check the ‘strength and weakness of a manuscript honestly’. There will increase in the perfection, and transparency.  Received file:                Reviewer's Comments: Average Peer review marks at initial stage: 6.0/10 Average Peer review marks at publication stage: 7.0/10 Reviewers: Dr. Rawaa Souhil Al-Kayali, Aleppo University, Syria, [email protected] Dr. Tamer Elhabibi, Suez Canal University, Egypt, [email protected] Similar Articles: ASSOCIATION BETWEEN THE STREPTOCOCCUS MUTANS BIOFILM FORMATION AND DENTAL CARIES EXPERIENCE AND ANTIBIOTICS RESISTANCE IN ADULT FEMALES CLINICAL FEATURES, AGE AND SEX DISTRIBUTIONS, RISK FACTORS AND THE TYPE OF BACTERIA ISOLATED IN PERIODONTITIS PATIENTS IN SANA'A, YEME

Solvent –solute and Non-covalent interactions on bis(4-Piperidinonium ethyl ketal) oxalate compound:DFT calculations and in Silico Drug-Target Profiling

International audienceIn the present paper, we deliver synthesis, experimental results, and theoretical examination of a newly developed organic supramolecular compound, entitled bis(4-Piperidinonium ethyl ketal) oxalate, with subsequent chemical formula: (C7H14NO2)2(C2O4), denoted by 4PEKOX.The stoichiometric 2:1 ratio 4-Piperidinone ketal oxalic acid, slow evaporation that follows, produce this new material. X-ray diffraction was carried out to identify 4PEKOX asymmetric unit its two-dimensional lattice. The attachment between 4-Piperidinonium cations oxalate anions is provided N(C)-H...O H-bonds forming units type R22(8),R12(5) R21(6). inter-molecular interactions contribute crystal packing have been assessed through use H

Synthesis, molecular modeling, quantum chemical calculations and <i>in silico</i> drug profiling of the novel (4-phenylpiperazin-1-ium) hydrogenfumarate as a tyrosinase inhibitor

International audienceThe complexation between fumaric acid (FA) and 1-phenylpiperazine (1 PP) is a fruitful cooperation that allowed the preparation of a new organic crystal entitled (4-phenylpiperazin-1-ium) hydrogenfumarate denoted by 4PPHFUM, which is reported in the present manuscript. This new substance is created by the slow evaporation that occurs when 1-phenylpiperazine and fumaric acid are combined in a stoichiometric 1:1 ratio. The stacking of the crystal is provided by O–H⋯O, N–H⋯O and C–H⋯O hydrogen bonds, also supported by C–H⋯π interactions between the organic cations. The importance of these interactions in the formation of this new crystal is confirmed by the Hirshfeld surface analysis which showed that H-bonds and supramolecular C–H⋯π interactions account for about half of the non-covalent interactions existing in this compound. These non-covalent bonds that encompass the synthesis and design of this supramolecule have also been analyzed in detail using a quantum chemical computational study. Using the docking – based drug design strategy, we investigated the therapeutic effect of this cooperative outcome between fumaric acid and 1-phenylpiperazine to demonstrate the improved therapeutic property of this novel non-covalent compound as a tyrosinase inhibitor. 4PPHFUM was found to be a potent tyrosinase inhibitor with high interaction energy with its protein, higher than that of the most potent tyrosinase inhibitors (thiamidol, hydroquinone, resorcinol, hexylresorcinol and kojic acid)