cometadata/datacite-rtg-text-other-reclassification-records huggingface dataset:
General structure-activity/selectivity relationship patterns for the inhibitors of the chemokine receptors (CCR1/CCR2/CCR4/CCR5) with application for virtual screening of PubChem database
Creators: name: Darsaraee, M.
name: Kaveh, S.
name: Mani-Varnosfaderani, A.
name: Neiband, M.S
Publisher: name: Taylor & Francis
Year: 2023
Subjects: subject: Biochemistry
subject: Cell Biology
subject: Genetics
subject: FOS: Biological sciences
subject: Molecular Biology
subject: Chemical Sciences not elsewhere classified
subject: Biological Sciences not elsewhere classified
subject: Plant Biology

description: CC chemokine receptors (CCRs) form a crucial subfamily of G protein-linked receptors that play a distinct role in the onset and progression of various life-threatening diseases. The main aim of this research is to derive general structure-activity relationship (SAR) patterns to describe the selectivity and activity of CCR inhibitors. To this end, a total of 7332 molecules related to the inhibition of CCR1, CCR2, CCR4, and CCR5 were collected from the Binding Database and analyzed using machine learning techniques. A diverse set of 450 molecular descriptors was calculated for each molecule, and the molecules were classified based on their therapeutic targets and activities. The variable importance in the projection (VIP) approach was used to select discriminatory molecular features, and classification models were developed using supervised Kohonen networks (SKN) and counter-propagation artificial neural networks (CPANN). The reliability and predictability of the models were estimated using 10-fold cross-validation, an external validation set, and an applicability domain approach. We were able to identify different sets of molecular descriptors for discriminating between active and inactive molecules and model the selectivity of inhibitors towards different CCRs. The sensitivities of the predictions for the external test set for the SKN models ranged from 0.827–0.873. Finally, the developed classification models were used to screen approximately 2 million random molecules from the PubChem database, with average values for areas under the receiver operating characteristic curves ranging from 0.78–0.96 for SKN models and 0.75–0.89 for CPANN models. Communicated by Ramaswamy H. Sarma
Additional file 1 of Prevalence and predictors of self-medication among university students in Ethiopia: a systematic review and meta-analysis
Creators: name: Fetensa, Getahun
name: Tolossa, Tadesse
name: Etafa, Werku
name: Fekadu, Ginenus
Publisher: name: figshare
Year: 2021
Subjects: Medicine
Biotechnology
Science Policy

description: Additional file 1. PRISMA checklist.
HPTLC method to support formulation development and quality control of the tablets prepared from fruit extracts of Piper longum
Creators: name: Bodiwala, Kunjan B.
name: Kataria, Jahanvi
name: Dave, Jayant
Publisher: name: Taylor & Francis
Year: 2024
Subjects: subject: Biochemistry
subject: Space Science
subject: Cell Biology
subject: Genetics
subject: FOS: Biological sciences
subject: Molecular Biology
subject: Pharmacology
subject: Biotechnology
subject: Environmental Sciences not elsewhere classified
subject: Chemical Sciences not elsewhere classified
subject: Sociology
subject: FOS: Sociology
subject: Biological Sciences not elsewhere classified
subject: Developmental Biology
subject: Cancer
subject: Plant Biology

description: Alcoholic extract of fruits of Piper longum is reported to have antihypertensive activity, significantly due to presence of alkaloids like piperine, piperlongumine, piperlonguminine and pipernonaline. A sensitive and specific HPTLC method was developed and validated for simultaneous estimation of piperine, piperlongumine and piperlonguminine in fruit extracts with a purpose to provide the analytical support during the development of formulation as well as to serve as a quality control tool for optimised formulation. Developed method was validated with respect to ICH (International Council for Harmonisation) Q2(R1) and found to be accurate, precise, sensitive, specific and robust for estimation of piperine, piperlongumine and piperlonguminine. Method was successfully applied for assay of dry powdered extract and optimised tablet formulation in terms of content of piperine, piperlongumine and piperlonguminine as well as to study the dissolution profiles of formulation batches during development stage.
Two Planets Straddling the Habitable Zone of The Nearby K Dwarf Gl 414A
Creators: name: Dedrick, Cayla M.
name: Fulton, Benjamin J.
name: Knutson, Heather A.
name: Howard, Andrew W.
name: Beatty, Thomas G.
name: Cargile, Phillip A.
name: Gaudi, B. Scott
name: Hirsch, Lea A.
name: Kuhn, Rudolf B.
name: Lund, Michael B.
name: James, David J.
name: Kosiarek, Molly R.
name: Pepper, Joshua
name: Petigura, Erik A.
name: Rodriguez, Joseph E.
name: Stassun, Keivan G.
name: Stevens, Daniel J.
Publisher: name: arXiv
Year: 2020
Subjects: subject: Earth and Planetary Astrophysics (astro-ph.EP)
subject: FOS: Physical sciences

description: We present the discovery of two planets orbiting the nearby (D=11.9 pc) K7 dwarf Gl 414A. Gl 414A b is a sub-Neptune mass planet with M$_b \sin{i_b} = 9.28^{+3.19}_{-2.54}$ M$_\oplus$ and a semi-major axis of 0.24 $\pm$ 0.01 au. Gl 414A c is a sub-Saturn mass planet with $M_c \sin{i_c} = 59.48^{+9.98}_{-9.69}$ M$_\oplus$ and a semi-major axis of 1.43 $\pm$ 0.06 au. We jointly analyzed radial velocity data from Keck/HIRES and the Automated Planet Finder at Lick Observatory, as well as photometric data from KELT, to detect the two planets as well as two additional signals related to the rotationally-modulated activity and the long term magnetic activity cycle of the star. The outer planet in this system may be a potential candidate for future direct imaging missions.
description: 14 pages, 9 figures, Submitted to AJ; fixed typos and updated section 6.3
Additional file 1 of Association between female reproductive factors and gout: a nationwide population-based cohort study of 1 million postmenopausal women
Creators: name: Eun, Yeonghee
name: Kim, In-Young
name: Han, Kyungdo
name: Lee, Kyu Na
name: Lee, Dong-Yun
name: Shin, Dong Wook
name: Kang, Seonyoung
name: Lee, Seulkee
name: Cha, Hoon-Suk
name: Koh, Eun-Mi
name: Lee, Jaejoon
name: Kim, Hyungjin
Publisher: name: figshare
Year: 2021
Subjects: subject: Genetics
subject: FOS: Biological sciences
subject: Physiology
subject: Biotechnology
subject: Ecology
subject: Immunology
subject: FOS: Clinical medicine
subject: 19999 Mathematical Sciences not elsewhere classified
subject: FOS: Mathematics
subject: Marine Biology
subject: Cancer
subject: 110309 Infectious Diseases
subject: FOS: Health sciences

description: Additional file 1: Supplementary Table S1. Hazard ratios and 95% confidence intervals for incident gout according to age at menarche. Supplementary Table S2. Hazard ratios and 95% confidence intervals for incident gout according to parity and oral contraceptives use. Supplementary Table S3. Hazard ratios and 95% confidence intervals for incident gout according to parity, breastfeeding and oral contraceptives use who had parity (n = 1,047,956). Supplementary Table S4. Hazard ratios and 95% confidence intervals for incident gout according to age at menopause. Supplementary Table S5. Hazard ratios and 95% confidence intervals for incident gout according to hormone replacement therapy.
Feigel, Gerhard / Kühn, Ulrich (Hg.), Wege der Kirchen im Umbruch der Gesellschaft
Creators: name: Vorster, Hans
Publisher: name: Ökumenische Rundschau
Year: 2025

description: Ökumenische Rundschau, Bd. 48 Nr. 2 (1999): Ökumenische Rundschau, Band 48, Heft 2
Current-voltage characteristics of a graphene nanoribbon field-effect transistor
Creators: name: Ryzhii, V.
name: Ryzhii, M.
name: Satou, A.
name: Otsuji, T.
Publisher: name: arXiv
Year: 2008
Subjects: subject: Mesoscale and Nanoscale Physics (cond-mat.mes-hall)
subject: FOS: Physical sciences

description: We present an analytical device model for a field-effect transistor based on a heterostructure which consists of an array of nanoribbons clad between the highly conducting substrate (the back gate) and the top gate controlling the source-drain current. The equations of the model of a graphene nanoribbon field-effect transistor (GNR-FET) include the Poisson equation in the weak nonlocality approximation. Using this model, we find explicit analytical formulas for the spatial distributions of the electric potential along the channel and for the GNR-FET current-voltage characteristics (the dependences of the source-drain current on the drain voltages as well as on the back gate and top gate voltages) for different geometric parameters of the device. It is shown that the shortening of the top gate can result in a substantial modification of the GNR-FET current-voltage characteristics.
description: 8 pages, 8 figures
Re-Orienting the Novel
Creators: name: Boobani, Farzad
Publisher: name: KULT_online
Year: 2012

description: As a critical intervention in the history of the novel (and the history of ideas), Srinivas Aravamudan's Enlightenment Orientalism aims to provide an alternative account of the emergence of the novel. To Aravamudan, the majority of the dominant accounts have ignored the role played by less favoured genres such as the Oriental tale in the gestation and development of the novel. Aravamudan's sophisticated readings of a remarkable number of eighteenth-century English and French prose fictions challenge and redress this negligence by demonstrating the different ways in which the Oriental tale, as a vehicle for Enlightenment thought, not only fertilized fiction but, more importantly, disseminated xenophilia and cosmopolitanism in eighteenth-century Europe.
description: KULT_online, Nr. 33 (2012): KULT_online 33 (2012)
Measuring the a0-a2 pion scattering lengths through K to 3 pi decays
Creators: name: Scimemi, Ignazio
name: Gamiz, Elvira
name: Prades, Joaquim
Publisher: name: arXiv
Year: 2006
Subjects: subject: High Energy Physics - Phenomenology (hep-ph)
subject: FOS: Physical sciences

description: We discuss the recent Cabibbo's proposal to measure the pion-pion scattering lengths combination a0-a2 from the cusp effect in the pi0-pi0 energy spectrum at threshold for K+ to (pi0 pi0 pi+) and KL to (pi0 pi0 pi0). We estimate the theoretical uncertainty of the a0-a2 determination at NLO in our approach and obtain that it is not smaller than 5% for K+ to (pi0 pi0 pi+). One gets similar theoretical uncertainties if the neutral KL to (pi0 pi0 pi0) decay data below threshold are used instead. For this decay, there are very large theoretical uncertainties above threshold due to cancellations and data above threshold cannot be used to get the scattering lengths.
description: Invited talk at ``QCD 06'', 3-7 July 2006, Montpellier, France
Detection and Prevention of New Attacks for ID-based Authentication Protocols
Creators: name: Chen, Jinyong
name: Dojen, Reiner
name: Jurcut, Anca
Publisher: name: arXiv
Year: 2021
Subjects: subject: Cryptography and Security (cs.CR)
subject: FOS: Computer and information sciences

description: The rapid development of information and network technologies motivates the emergence of various new computing paradigms, such as distributed computing, and edge computing. This also enables more and more network enterprises to provide multiple different services simultaneously. To ensure these services can conveniently be accessed only by authorized users, many password and smart card-based authentication schemes for multi-server architecture have been proposed. In this paper, we review several dynamic ID-based password authentication schemes for multi-server environments. New attacks against four of these schemes are presented, demonstrating that an adversary can impersonate either legitimate or fictitious users. The impact of these attacks is the failure to achieve the main security requirement: authentication. Thus, the security of the analyzed schemes is proven to be compromised. We analyze these four dynamic ID-based schemes and discuss the reasons for the success of the new attacks. Additionally, we propose a new set of design guidelines to prevent such exploitable weaknesses on dynamic ID-based authentication protocols. Finally, we apply the proposed guidelines to the analyzed protocols and demonstrate that violation of these guidelines leads to insecure protocols.
Privacy Issues and the Use of sUAS/Drones in Maryland
Creators: name: Goeringer, Paul
name: Ellixson, Ashley
name: Moyle, Jon
Publisher: name: Digital Repository at the University of Maryland
Year: 2015
Subjects: drone
UAV
UAS
Privacy

description: According to the Federal Aviation Administration (FAA), the lawful use of Unmanned Aerial Vehicles (UAV), also known as
Unmanned Aircraft Systems (UAS), or more commonly as drones, are currently limited to military, research, and recreational applications. Under the FAA’s view, commercial uses of drones are illegal unless approved  by the Federal government. This
will change in the future. Congress authorized the FAA to develop regulations for the use of drones by private parties in the U.S by September 30, 2015 (FAA Modernization Act of 2012). FAA missed this deadline, but expects comprehensive regulations for drones to be completed by June 2016 (Jansen, 2015).

History shows that the law rarely keeps up with technology. Courts often struggle when applying existing laws and previous rulings to modern technology. State legislatures can help clearly define some of the rules to guide courts in how to handle new technology.  Drones have the potential to benefit producers (through crop and livestock monitoring), but they present new
challenges as other groups begin to use the technology.
DNA protection, molecular docking, enzyme inhibition and enzyme kinetic studies of 1,5,9-epideoxyloganic acid isolated from Nepeta aristata with bio-guided fractionation
Creators: name: Başar, Yunus
name: Yenigün, Semiha
name: İpek, Yaşar
name: Behçet, Lütfi
name: Gül, Fatih
name: Özen, Tevfik
name: Demirtaş, İbrahim
Publisher: name: Taylor & Francis
Year: 2023
Subjects: Biochemistry
Molecular Biology
Pharmacology
Biotechnology
Environmental Sciences not elsewhere classified
Chemical Sciences not elsewhere classified
Cancer

description: 1,5,9-epideoxyloganic acid (ELA) was isolated from the aerial parts of endemic Nepeta aristata Boiss Et Kotschy Ex Boiss crude extract (methanol:chloroform) using silica gel (hexane, chloroform, ethyl acetate, and methanol) and sephadex LH-20 (65% methanol-35% chloroform) columns. Activity-guided isolation was performed on methanol sub-fractions with DNA protection and enzyme inhibitory activities, and then the ELA was purified by prep-HPLC. The ELA structure, bio-guided isolate, was determined via 1H NMR, 13C NMR, and MS spectrometry. ELA's enzyme inhibition and DNA protection activities were investigated and compared with standard drugs. The inhibition capacity of ELA against acetylcholinesterase (AChE), butyrylcholinesterase (BChE), urease, carbonic anhydrase (CA), α-glucosidase, α-amylase, lipase, and tyrosinase enzymes was evaluated by kinetic and molecular docking results. The ELA displayed the best inhibitory activity on AChE, BChE, α-glucosidase, urease, α-amylase, and tyrosinase with IC50 values of 2.53 ± 0.27, 3.75 ± 0.11, 3.98 ± 0.07, 4.40 ± 0.01, 6.43 ± 0.54 and 7.39 ± 0.00 µg/mL, respectively. ELA acted as a competitive inhibitor against BChE and α-glucosidase and a non-competitive inhibitor against AChE. The ELA’s binding affinity values on AChE, BChE, and α-glucosidase were −7.70, −8.50, and −8.30 kcal/mol, respectively. DNA protection activity of the ELA molecule was determined as 57.53% for form I and 53.57% for form II. In conclusion, the inhibitory activity of ELA demonstrated its effectiveness in terms of its suitability in the pharmaceutical industry. Communicated by Ramaswamy H. Sarma
Secure Multiparty Quantum Computation with (Only) a Strict Honest Majority
Creators: name: Ben-Or, Michael
name: Crépeau, Claude
name: Gottesman, Daniel
name: Hassidim, Avinatan
name: Smith, Adam
Publisher: name: arXiv
Year: 2008
Subjects: subject: Quantum Physics (quant-ph)
subject: FOS: Physical sciences

description: Secret sharing and multiparty computation (also called "secure function evaluation") are fundamental primitives in modern cryptography, allowing a group of mutually distrustful players to perform correct, distributed computations under the sole assumption that some number of them will follow the protocol honestly. This paper investigates how much trust is necessary -- that is, how many players must remain honest -- in order for distributed quantum computations to be possible. We present a verifiable quantum secret sharing (VQSS) protocol, and a general secure multiparty quantum computation (MPQC) protocol, which can tolerate any (n-1)/2 (rounded down) cheaters among n players. Previous protocols for these tasks tolerated (n-1)/4 (rounded down) and (n-1)/6 (rounded down) cheaters, respectively. The threshold we achieve is tight - even in the classical case, ``fair'' multiparty computation is not possible if any set of n/2 players can cheat. Our protocols rely on approximate quantum error-correcting codes, which can tolerate a larger fraction of errors than traditional, exact codes. We introduce new families of authentication schemes and approximate codes tailored to the needs of our protocols, as well as new state purification techniques along the lines of those used in fault-tolerant quantum circuits.
description: 10 pages, preliminary version in FOCS'06
Chemical composition and biological activities of nine essential oils obtained from Algerian plants
Creators: name: Guendouz, Chaima
name: Guenane, Hadjira
name: Bakchiche, Boulanouar
name: Ascrizzi, Roberta
name: Flamini, Guido
name: Bardaweel, Sanaa K.
name: Sayed, Ahmed M.
name: Ghareeb, Mosad A.
Publisher: name: Taylor & Francis
Year: 2024
Subjects: subject: Biochemistry
subject: Cell Biology
subject: Pharmacology
subject: Environmental Sciences not elsewhere classified
subject: Chemical Sciences not elsewhere classified
subject: Ecology
subject: FOS: Biological sciences
subject: Biological Sciences not elsewhere classified
subject: Developmental Biology
subject: Hematology
subject: Plant Biology

description: The essential oils (EOs) from nine species (Artemisia campestris, A. herba-alba, Juniperus foetidissima, Laurus nobilis, Mentha pulegium, M. spicata, Rosmarinus officinalis, Salvia officinalis, and Thymus vulgaris) of the Algerian flora have been hydrodistilled, analysed, and tested for their antioxidant and antiproliferative properties. A. campestris EO showed a higher content of terpene hydrocarbons; A. herba-alba EO was mainly rich in their oxygenated derivatives. Sesquiterpenes were the most abundant compounds in J. foetidissima EO, while oxygenated monoterpenes and phenylpropanoids prevailed in L. nobilis EO. The other EOs were rich in oxygenated monoterpenes, with quality–quantitative differences. T. vulgaris and L. nobilis performed better in all the antioxidant assays, respectively with IC50 values ranging from 0.0002 and 0.0012 mg/mL in the CUPRAC assay to 2.83 and 3.50 mg/mL in the FRAP assay. T. vulgaris was also the only EO exhibiting an antiproliferative activity towards the human breast (MCF-7) and lung (A549) cancer cell lines.
On Computation of Combined IVS EOP Series
Creators: name: Malkin, Zinovy
Publisher: name: arXiv
Year: 2006
Subjects: subject: Data Analysis, Statistics and Probability (physics.data-an)
subject: Geophysics (physics.geo-ph)
subject: FOS: Physical sciences

description: Three topics related to computation of the combined IVS EOP series are discussed. The first one is the consistency of the VLBI EOP series with the IERS reference frames ITRF and ICRF. Not all IVS analysis centers use ITRF/ICRF as reference system for EOP solutions. Some of them realize global solution for simultaneous determination of CRF, TRF and EOP with no-net-rotation constrains w.r.t. ITRF/ICRF. Analysis shows that such a method can hardly provide consistency of computed EOP series with the IERS reference frames with sufficient accuracy. Direct use of ITRF and ICRF for computation of EOP series submitted to the IERS seems preferable. Second problem is the long-time stability of the IVS EOP series. Analysis of yearly biases w.r.t. C04 and NEOS is presented. A possible ways are proposed to save long time stability of the combined IVS EOP series. At last, various strategies of computation of weighted mean value are considered. It's shown that usual methods used for this purpose do not provide satisfactory result for the error of the mean. A new method is proposed.
description: 7 pages, Presented at 15th Working Meeting on European VLBI for Geodesy and Astrometry, Barcelona, Spain, Sep 07-08, 2001
LSST Overview & Science Data Products
Creators: name: Guy, Leanne P.
Publisher: name: Zenodo
Year: 2019
Subjects: LSST
Data Management

description: The Large Synoptic Survey Telescope (LSST), currently under construction in Chile, will be the most comprehensive optical astronomy project ever undertaken. Currently in the final stages of construction, it is designed to perform a "wide-fast-deep" survey over the entire visible sky at a 3-day cadence. The resulting hundreds of petabytes of imaging data for close to 40 billion objects will be used for scientific investigations ranging from the properties of near-Earth asteroids to characterizations of dark matter and dark energy. The volume, quality, and the real-time aspects of the LSST survey present significant challenges as well as exciting research opportunities. In this talk I will give an overview and status of the LSST Project, and take an in-depth look at the primary deliverables of LSST, which include a nightly stream of public “alerts” to transient, variable, and moving objects, approximately annual Data Releases, and the LSST Science Platform (LSP), a collaborative research environment through which the community will perform large-scale analysis of the LSST data.
No Stagnation Region Before the Heliopause at Voyager 1? Inferences From New Voyager 2 Results
Creators: name: Cummings, A. C.
name: Stone, E. C.
name: Richardson, J. D.
name: Heikkila, B. C.
name: Lal, N.
name: Kóta, J.
Publisher: name: arXiv
Year: 2020
Subjects: subject: High Energy Astrophysical Phenomena (astro-ph.HE)
subject: Solar and Stellar Astrophysics (astro-ph.SR)
subject: Space Physics (physics.space-ph)
subject: FOS: Physical sciences

description: We present anisotropy results for anomalous cosmic-ray (ACR) protons in the energy range $\sim$0.5-35 MeV from Cosmic Ray Subsytem (CRS) data collected during calibration roll maneuvers for the magnetometer instrument when Voyager 2 (V2) was in the inner heliosheath. We use a new technique to derive for the first time the radial component of the anisotropy vector from CRS data. We find that the CRS-derived radial solar wind speeds, when converted from the radial components of the anisotropy vectors via the Compton-Getting (C-G) effect, generally agree with those similarly-derived speeds from the Low-Energy Charged Particle experiment using 28-43 keV data. However, they often differ significantly from the radial solar wind speeds measured directly by the Plasma Science (PLS) instrument. There are both periods when the C-G-derived radial solar wind speeds are significantly higher than those measured by PLS and times when they are significantly lower. The differences are not expected nor explained, but it appears that after a few years in the heliosheath the V2 radial solar wind speeds derived from the C-G method underestimate the true speeds as the spacecraft approaches the heliopause. We discuss the implications of this observation for the stagnation region reported along the Voyager 1 trajectory as it approached the heliopause inferred using the C-G method.
Structure based exploration of potential lead molecules against the extracellular cysteine protease (EcpA) of Staphylococcus epidermidis: a therapeutic halt
Creators: name: Sethi, Guneswar
name: Hwang, Jeong Ho
name: Krishna, Ramadas
Publisher: name: Taylor & Francis
Year: 2023
Subjects: Biophysics
Biochemistry
Medicine
Pharmacology
Biotechnology
Chemical Sciences not elsewhere classified
Biological Sciences not elsewhere classified

description: Nosocomial infection caused by Staphylococcus epidermidis is one of the most widely spread diseases affecting the world’s population. No strategies have been developed to overcome this infection and inhibit its spread in immunocompromised patients or patients with indwelling medical devices. EcpA is an extracellular cysteine protease protein involved in biofilm formation on medical devices. Thus, blocking this mechanism may be viable for developing a drug against S. epidermidis. The current research aimed to find new, potent inhibitors that could stop the S. epidermidis EcpA protein from functioning. This study attempted to identify the most promising drug candidates using structure-based virtual screening (SBVS) from libraries of natural ligands. The top-scored molecules were shortlisted based on their IC50 values and pharmacophore properties and further validated through density functional theory (DFT) studies. We found five inhibitors using virtual screening, and the results indicate that these drugs had the highest energy binding potential towards the EcpA targets when compared to the reference molecule E-64, a known cysteine protease inhibitor. In order to evaluate the binding conformational stability of protein-ligand complexes, molecular dynamics (MD) simulations were performed in triplicate for 100 ns, revealing the significant stability of anticipated molecules at the docked site. Furthermore, principal component analysis and binding free energy calculations were performed to understand the dynamics and stability of the complexes. The current study indicated that these compounds looked to be suitable novel inhibitors of the EcpA protein and pave the path for further discovery of novel inhibitors of EcpA. Communicated by Ramaswamy H. Sarma
Multi-spectroscopic, calorimetric and molecular dynamics evaluation on non-classical intercalation of antiviral drug Molnupiravir with DNA
Creators: name: Pavithra, K.
name: Priyadharshini, R. Durga
name: Vennila, K. N.
name: Elango, Kuppanagounder P.
Publisher: name: Taylor & Francis
Year: 2023
Subjects: Biophysics
Biochemistry
Molecular Biology
Biotechnology
Environmental Sciences not elsewhere classified
Chemical Sciences not elsewhere classified
Cancer

description: The interaction of an antiviral drug Molnupiravir (MOL) with calf thymus DNA (CT-DNA) was investigated using a series of biophysical techniques. A significant hyperchromism with a blue shift  nm in the UV-Vis spectra indicated a high binding affinity of MOL for CT-DNA with binding constants in the order of 105 M−1. Competitive fluorescent dye displacement assays with ethidium bromide (EB) and Hoechst 33258 suggested an intercalative mode of binding of MOL with CT-DNA. Thermodynamic profiles determined using fluorescence titration and isothermal titration calorimetric (ITC) analysis matched well with each other. The negative free energy change revealed that the MOL/CT-DNA complexation is a spontaneous process. The negative values of enthalpy and entropy changes indicated that H-bonding and van der Walls interactions play dominant roles in stabilizing the complex. A decrease in viscosity of CT-DNA solution upon adding MOL indicated a partial intercalation mode of binding which was well supported by circular dichroism (CD) spectral and effect of KI and denaturation studies. Molecular docking and metadynamics simulation studies clearly showed the partial intercalation of the pyrimidine ring of MOL into the base pairs of DNA. Free energy surface (FES) contour indicated that the drug/DNA complex is stabilized by H-bonding and pi-pi/pi-cation interactions. Communicated by Ramaswamy H. Sarma
Characteristics and benchmarks of entanglement of mixed states -- the two qubit case
Creators: name: Bhardwaj, Shanthanu
name: Ravishankar, V.
Publisher: name: arXiv
Year: 2008
Subjects: subject: Quantum Physics (quant-ph)
subject: FOS: Physical sciences

description: We propose that the entanglement of mixed states is characterised properly in terms of a probability density function $\mathcal{P}_ρ(\mathcal{E})$. There is a need for such a measure since the prevalent measures (such as \textit{concurrence} and \textit{negativity}) for two qubit systems are rough benchmarks, and not monotones of each other. Focussing on the two qubit states, we provide an explicit construction of $\mathcal{P}_ρ(\mathcal{E})$ and show that it is characterised by a set of parameters, of which concurrence is but one particular combination. $\mathcal{P}_ρ(\mathcal{E})$ is manifestly invariant under $SU(2) \times SU(2)$ transformations. It can, in fact, reconstruct the state up to local operations - with the specification of at most four additional parameters. Finally the new measure resolves the controversy regarding the role of entanglement in quantum computation in NMR systems.
description: 12 pages, 6 figures. Enlarged version of quant-phy/0703017
Molecular docking and molecular dynamics studies of natural products unravel potential inhibitors against OmpA of Acinetobacter baumannii
Creators: name: Singothu, Siva
name: Devsani, Namrata
name: Begum, Pathan Jahidha
name: Maddi, Dhanashri
name: Bhandari, Vasundhra
Publisher: name: Taylor & Francis
Year: 2023
Subjects: subject: Biophysics
subject: Biochemistry
subject: Cell Biology
subject: Pharmacology
subject: Biotechnology
subject: Environmental Sciences not elsewhere classified
subject: Chemical Sciences not elsewhere classified
subject: Ecology
subject: FOS: Biological sciences
subject: Biological Sciences not elsewhere classified
subject: Cancer

description: Emerging antimicrobial resistance has highlighted the need to design more effective antibiotics to treat deadly bacterial infections. Acinetobacter baumannii’s outer membrane protein A (OmpA) is a critical virulence component involved in biofilm formation, immunomodulation, and antibiotic resistance, which characterizes it as a potential therapeutic target. The present study aimed to screen the natural product database (>1,00,000) to identify the potential inhibitor against OmpA. Molecular docking studies revealed that 10 compounds had good docking scores (≤ −7 kcal/mol) compared to the reported inhibitor epiestriol (-3.079). Further, these 10 compounds were subjected to ADME analysis and MMGBSA analysis. Based on MMGBSA results, we selected 5 compounds [NP-1 (MolPort-039-337-117), NP-5(MolPort-019-932-973), NP-6 (MolPort-005-948-336), NP-8(MolPort-042-673-978) and NP-9(MolPort-042-673-766)] with high binding affinity. Molecular dynamics simulation found that NP-5, NP-8, and NP-9 were stable after analysing their RMSD, RMSF, the radius of gyration, and hydrogen interactions of complexes. Our study revealed that NP-5, NP-8, and NP-9 bind perfectly with OmpA and can act as its potential inhibitors. The results of this study imply that the identified inhibitors have the potential for further investigation. Communicated by Ramaswamy H. Sarma
Antiferromagnetic magnon pseudospin: Dynamics and diffusive transport
Creators: name: Kamra, Akashdeep
name: Wimmer, Tobias
name: Huebl, Hans
name: Althammer, Matthias
Publisher: name: arXiv
Year: 2020
Subjects: subject: Materials Science (cond-mat.mtrl-sci)
subject: Mesoscale and Nanoscale Physics (cond-mat.mes-hall)
subject: Quantum Physics (quant-ph)
subject: FOS: Physical sciences

description: We formulate a theoretical description of antiferromagnetic magnons and their transport in terms of an associated pseudospin. The need and strength of this formulation emerges from the antiferromagnetic eigenmodes being formed from superpositions of spin-up and -down magnons, depending on the material anisotropies. Consequently, a description analogous to that of spin-1/2 electrons is demonstrated while accounting for the bosonic nature of the antiferromagnetic eigenmodes. Introducing the concepts of a pseudospin chemical potential together with a pseudofield and relating magnon spin to pseudospin allows a consistent description of diffusive spin transport in antiferromagnetic insulators with any given anisotropies and interactions. Employing the formalism developed, we elucidate the general features of recent non-local spin transport experiments in antiferromagnetic insulators hosting magnons with different polarisations. The pseudospin formalism developed herein is valid for any pair of coupled bosons and is likely to be useful in other systems comprising interacting bosonic modes.
description: to appear in Physical Review B
Structure Formation, Backreaction and Weak Gravitational Fields
Creators: name: Paranjape, Aseem
name: Singh, T. P.
Publisher: name: arXiv
Year: 2008
Subjects: subject: Astrophysics (astro-ph)
subject: General Relativity and Quantum Cosmology (gr-qc)
subject: High Energy Physics - Theory (hep-th)
subject: FOS: Physical sciences

description: There is an ongoing debate in the literature as to whether the effects of averaging out inhomogeneities (``backreaction'') in Cosmology can be large enough to account for the acceleration of the scale factor in the FLRW models. In particular, some simple models of structure formation studied in the literature seem to indicate that this is indeed possible, and it has also been suggested that the perturbed FLRW framework is no longer a good approximation during structure formation, when the density contrast becomes nonlinear. In this work we attempt to clarify the situation to some extent, using a fully relativistic model of pressureless spherical collapse. We find that whereas averaging during structure formation can lead to acceleration via a selective choice of averaging domains, the acceleration is not present when more generic domains are used for averaging. Further, we show that for most of the duration of the collapse, matter velocities remain small, and the perturbed FLRW form of the metric can be explicitly recovered, in the structure formation phase. We also discuss the fact that the magnitude of the average effects of inhomogeneities depends on the scale of averaging, and while it may not be completely negligible on intermediate scales, it is expected to remain small when averaging on suitably large scales.
description: 20 pages, 14 figures; v3 -- Added material, scale dependence of backreaction highlighted; 2 figures and 1 reference added; conclusions unchanged; version accepted for publication in JCAP
Theoretical insights into the binding interaction of Nirmatrelvir with SARS-CoV-2 Mpro mutants (C145A and C145S): MD simulations and binding free-energy calculation to understand drug resistance
Creators: name: Purohit, Priyanka
name: Panda, Madhusmita
name: Muya, Jules Tshishimbi
name: Bandyopadhyay, Pradipta
name: Meher, Biswa Ranjan
Publisher: name: Taylor & Francis
Year: 2023
Subjects: subject: Biophysics
subject: Biochemistry
subject: Genetics
subject: FOS: Biological sciences
subject: Pharmacology
subject: Biotechnology
subject: Chemical Sciences not elsewhere classified
subject: Biological Sciences not elsewhere classified
subject: Information Systems not elsewhere classified
subject: Cancer
subject: Infectious Diseases
subject: FOS: Health sciences
subject: Virology

description: Mpro, the main protease and a crucial enzyme in SARS-CoV-2 is the most fascinating molecular target for pharmacological treatment and is also liable for viral protein maturation. For antiviral therapy, no drugs have been approved clinically to date. Targeting the Mpro with a compound having inhibitory properties against it can hinder viral replication. The therapeutic potential of the antiviral compound Nirmatrelvir (NMV) against SARS-CoV-2 Mpro was investigated using a systematic approach of molecular docking, MD simulations, and binding free energy calculation based on the MM-GBSA method. NMV, a covalent inhibitor with a recently revealed chemical structure, is a promising oral antiviral clinical candidate with significant in vitro anti-SARS-CoV-2 action in third-phase clinical trials. To explore the therapeutic ability and possible drug resistance, the Mpro system was studied for WT and two of its primary mutants (C145A & C145S). The protein-ligand (Mpro/NMV) complexes were further examined through long MD simulations to check the possible drug resistance in the mutants. To understand the binding affinity, the MM-GBSA method was applied to the Mpro/NMV complexes. Moreover, PCA analysis confirms the detachment of the linker region from the major domains in C145S and C145A mutants allowing for conformational alterations in the active-site region. Based on the predicted biological activities and binding affinities of NMV to WT and mutant (C145A & C145S) Mpro, it can be stipulated that NMV may have conventional potency to act as an anti-viral agent against WT Mpro, while the catalytic-dyad mutations may show substantial mutation-induced drug resistance. Communicated by Ramaswamy H. Sarma
Hindered mobility of a particle near a soft interface
Creators: name: Bickel, Thomas
Publisher: name: arXiv
Year: 2006
Subjects: subject: Soft Condensed Matter (cond-mat.soft)
subject: FOS: Physical sciences

description: The translational motion of a solid sphere near a deformable fluid interface is studied in the low Reynolds number regime. In this problem, the fluid flow driven by the sphere is dynamically coupled the instantaneous conformation of the interface. Using a two-dimensional Fourier transform technique, we are able to account for the multiple backflows scattered from the interface. The mobility tensor is then obtained from the matrix elements of the relevant Green function. This analysis allows us to express the explicit position and frequency dependence of the mobility. We recover in the steady limit the result for a sphere near a perfectly flat interface. At intermediate time scales, the mobility exhibits an imaginary part, which is a signature of the elastic response of the interface. In the short time limit, we find the intriguing feature that the perpendicular mobility may, under some circumstances, become lower than the bulk value. All those results can be explained from the definition of the relaxation time of the soft interface.
description: 10 pages, 2 figures
Female bodybuilding : exploring muscularity, femininity and bodily empowerment
Creators: name: Lang, Margot C.
Publisher: name: University of British Columbia
Year: 2009

description: This study aimed to build upon the literature on women's athleticism by using bodybuilding as a vehicle for exploring associations between women's muscularity, notions of gender and bodily empowerment. Feminist cultural analyses of women's bodybuilding have claimed that muscularity is constrained by gendered meanings surrounding the sport and the female body (cf. Bordo, 1993; Coakley, 1994; Schulze, 1990). The purpose was to explore how personal interpretations of muscularity by competitive female bodybuilders contributed to their definitions of gender and empowerment through the body. Three competitive female bodybuilders were recruited. Ethnographic techniques were employed, including observations of subjects' training sessions, ongoing fieldnotes, and individual in-depth interviews to uncover the women's interpretations of their muscularity, gender and bodily empowerment. Data analysis involved organization of the data into themes using the computer program NUD.IST. The women re-defined certain values and expectations of femininity based on norms of discipline and restriction (cf. Bartky, 1993; Kissling, 1991; Willis, 1990). As such, it was revealed that muscularity contained possibilities for transforming common cultural images of the female body and meanings surrounding women's athleticism (cf. Birrell & Theberge, 1994; Hesse-Biber, 1996; Markula, 1993). From this, the women gained a sense of bodily empowerment which they defined as self actualization through confidence building, a positive body image, discipline, independence, inner strength and self awareness. This reinforced the idea that shifted understandings of gender through muscularity exist as one route to women's bodily empowerment as they function to replace dominant meanings which limit women (cf. Horden, 1993; Obel, 1996; Theberge, 1987). The women's sense of empowerment related to their visions of gender and their bodies in that these challenged traditional symbols of male dominance, involved independence and physical 'space-taking', and provided role models of female capability extending beyond the personal (cf. Hall, 1990; Hargreaves, 1994; Nelson, 1994). This analysis contributes to the existing literature by questioning the contention that bodybuilding does not constitute a form of empowerment because it is limited by the dominant ideologies of female body image, behaviour and sport surrounding it (cf. Bryson, 1990; Mansfield & McGinn, 1993; Miller & Penz, 1991).
Additional file 2 of Prevalence and predictors of self-medication among university students in Ethiopia: a systematic review and meta-analysis
Creators: name: Fetensa, Getahun
name: Tolossa, Tadesse
name: Etafa, Werku
name: Fekadu, Ginenus
Publisher: name: figshare
Year: 2021
Subjects: Medicine
Biotechnology
Science Policy

description: Additional file 2. Newcastle data quality Assessment.
Einstein-aether gravity: a status report
Creators: name: Jacobson, Ted
Publisher: name: arXiv
Year: 2008
Subjects: subject: General Relativity and Quantum Cosmology (gr-qc)
subject: Astrophysics (astro-ph)
subject: High Energy Physics - Phenomenology (hep-ph)
subject: High Energy Physics - Theory (hep-th)
subject: FOS: Physical sciences

description: This paper reviews the theory, phenomenology, and observational constraints on the coupling parameters of Einstein-aether gravity, i.e. General Relativity coupled to a dynamical unit timelike vector field. A discussion of open questions concerning both phenomenology and fundamental issues is included.
description: 18 pages, for the proceedings of the conference "From Quantum to Emergent Gravity: Theory and Phenomenology", June 11-15 2007, SISSA; Trieste, Italy; v.2: added brief comments on observability of wave speeds and polarizations, and how neutron star and black hole "sensitivities" might be computed
Lasing in the Space Charge-Limited Current Regime
Creators: name: Grede, Alex J.
name: Giebink, Noel C.
Publisher: name: arXiv
Year: 2020
Subjects: subject: Materials Science (cond-mat.mtrl-sci)
subject: Applied Physics (physics.app-ph)
subject: FOS: Physical sciences

description: We introduce an analytical model for ideal organic laser diodes based on the argument that their intrinsic active layers necessitate operation in the bipolar space charge-limited current regime. Expressions for the threshold current and voltage agree well with drift-diffusion modeling of complete p-i-n devices and an analytical bound is established for laser operation in the presence of annihilation and excited-state absorption losses. These results establish a foundation for the development of organic laser diode technology.
Fundamental Planes, and the "barless" M-sigma relation, for supermassive black holes
Creators: name: Graham, Alister W.
Publisher: name: arXiv
Year: 2008
Subjects: subject: Astrophysics (astro-ph)
subject: FOS: Physical sciences

description: The residuals about the standard M-sigma relation correlate with the effective radius, absolute magnitude, and Sersic index of the host bulge - although, it is noted here that the elliptical galaxies do not partake in such correlations. Moreover, it is revealed that barred galaxies (with their relatively small, faint, and low stellar concentration bulges) can deviate from the M-sigma relation by delta(log M) = -0.5 to -1.0 dex (in the sense that their sigma values are too large) and generate much of the aforementioned correlations. Removal of the seven barred galaxies from the Tremaine et al. set of 31 galaxies results in a ``barless M-sigma'' relation with an intrinsic scatter of 0.17 dex (cf. 0.27 dex for the 31 galaxies) and a total scatter of 0.25 dex (cf. 0.34 dex for the 31 galaxies). The introduction of third parameters does not reduce the scatter of the barless M-sigma relation. Furthermore, removal of the barred galaxies, or all the disk galaxies, from an expanded and updated set of 40 galaxies with reliable black hole mass measurements gives a consistent result, such that log(M_bh/M_sun) = (8.25+/-0.05) + (3.68+/-0.25)log [sigma/200]. The "barless" sigma-L relation for galaxies with black hole mass measurements is found to be consistent with that from the SDSS sample of early-type galaxies. In addition, the barless M-sigma relation, the M-L relation, and the M-n relation are all shown to yield SMBH masses less than 2-4 x 10^9 M_sun.
description: 16 pages. Originally submitted to ApJ on September 10, 2007
Design, synthesis, biological evaluation and molecular dynamics of some novel 3-phenylpyrazolo[1,5-a]pyrimidine-2,7(1H,4H)-dione based compounds as anti-tubercular agents
Creators: name: Chauhan, Monica
name: Prajapati, Chintu
name: Mirza, Sadaf
name: Barot, Rahul
name: Yadav, Rasana
name: Barmade, Mahesh
name: Kakadiya, Dhruvi
name: Vijayvargia, Ravi
name: Haobam, Bijaya
name: Baidya, Anurag TK
name: Kumar, Rajnish
name: Yadav, M. R.
name: Murumkar, Prashant
Publisher: name: Taylor & Francis
Year: 2023
Subjects: subject: Biochemistry
subject: Genetics
subject: FOS: Biological sciences
subject: Neuroscience
subject: Pharmacology
subject: Biotechnology
subject: Chemical Sciences not elsewhere classified
subject: Ecology
subject: Immunology
subject: FOS: Clinical medicine
subject: Biological Sciences not elsewhere classified
subject: Information Systems not elsewhere classified

description: Decaprenylphosphoryl-β-d-ribose-2′-epimerase (DprE1) is a druggable target which is being exploited for the development of new anti-TB agents. In the present work, we report developing a pharmacophore model and performing virtual screening of Asinex database using the developed pharmacophore model to get eight hits as potential DprE1 inhibitors. The hits were used as leads to design new 3-phenylpyrazolo[1,5-a]pyrimidine-2,7(1H,4H)-dione based potential anti-TB agents. On the basis of the identified lead molecules, a total of 18 compounds were synthesized and evaluated for their anti-TB activity by using MABA. ADMET predictions for all the compounds revealed that these compounds have drug-like and lead-like properties. One of the final compounds was found to exhibit potent anti-TB activity against Mycobacterium bovis. Communicated by Ramaswamy H. Sarma
Gravity and Quantum Fields in Discrete Space-Times
Creators: name: Bauer, Florian
Publisher: name: arXiv
Year: 2006
Subjects: subject: High Energy Physics - Theory (hep-th)
subject: General Relativity and Quantum Cosmology (gr-qc)
subject: High Energy Physics - Phenomenology (hep-ph)
subject: FOS: Physical sciences

description: In a 6D model, where the extra dimensions form a discretised curved disk, we investigate the mass spectra and profiles of gravitons and Dirac fermions. The discretisation is performed in detail leading to a star-like geometry. In addition, we use the curvature of the disk to obtain the mass scales of this model in a more flexible way. We also discuss some applications of this setup like generating small fermion masses.
description: 6 pages, no figures, based on a talk at IRGAC 2006, Barcelona