cometadata/datacite-rtg-text-other-reclassification-records huggingface dataset:
Expediting the drug discovery for ideal leads against SARS-CoV-2 via molecular docking of repurposed drugs
Creators: name: Sharma, Akanksha
name: Kaur, Mandeep
name: Yadav, Priya
name: Singh, Gurpal
name: Barnwal, Ravi Pratap
Publisher: name: Taylor & Francis
Year: 2022
Subjects: subject: Biophysics
subject: Biochemistry
subject: Medicine
subject: Genetics
subject: FOS: Biological sciences
subject: Molecular Biology
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: SARS-CoV-2, the novel coronavirus spreading worldwide urges the need to repurpose drugs that can quickly enter clinical trials to combat the on-going global pandemic. A cluster of proteins are encoded for by the viral genome, each assuming a critical role in pathogen endurance inside the host. To handle the adverse circumstances, robust virtual strategies such as repurposing are coming to the fore due to being economical, efficient and rapid. Five FDA approved repurposed drugs proposed to act as inhibitors by targeting SARS-CoV-2 were used for initial evaluation via molecular docking. Moreover, a comparative analysis of the selected SARS-CoV-2 proteins against five ligands (Clemizole hydrochloride, Exemestane, Nafamostat, Pregnenolone and Umifenovir) was designed. In this regard, non-structural proteins (nsp3, nsp5, nsp10, nsp12 and nsp15), structural proteins (Spike, Nucleocapsid protein) and accessory proteins (ORF 3a, ORF 7a and ORF 9 b) were selected. Here, we aim to expedite the search for a potential drug from the five FDA approved repurposing drugs already in use for treatment of multiple diseases. Based on docking analysis, Umifenovir and Pregnenolone are suggested to show potential inhibitory effects against most of the SARS-CoV-2 proteins. These drugs are noteworthy since they exhibit high binding towards target proteins and should be used as lead compounds towards in vitro and in vivo studies. Communicated by Ramaswamy H. Sarma
Repair or replace? Is it worth repairing an old device from a consumer perspective?
Creators: name: Schick, Peter
name: Morys, Michael
name: Neisser, Axel
name: Schwan, Gunnar
Publisher: name: Technische Universität Berlin
Year: 2021
Subjects: subject: 500 Naturwissenschaften und Mathematik
subject: 600 Technik, Technologie
subject: 300 Sozialwissenschaften
subject: household appliance
subject: lifetime
subject: repairability
subject: consumer survey
subject: life cycle analysis

description: When household appliances break down users have to make a decision. Is it better to repair the existing device or to replace it by a new one? Our studies show that we can support the decision with the help of life cycle assessments, cost balances and other data obtained from surveys (e.g. prices, repair frequency). We focused on following product groups: fully automatic coffee machines, vacuum cleaners, washing machines and dishwashers. Specific conclusions have been drawn for each product group to help consumers make their choice and how to analyse further product groups. Three steps towards longer service lifetimes are proposed.
Additional file 1 of Methodological guidance for the evaluation and updating of clinical prediction models: a systematic review
Creators: name: Binuya, M. A. E.
name: Engelhardt, E. G.
name: Schats, W.
name: Schmidt, M. K.
name: Steyerberg, E. W.
Publisher: name: figshare
Year: 2024
Subjects: subject: Statistics
subject: FOS: Mathematics

description: Additional file 1. Full methodology. Description of methods and related information.
Distributed Tactical Surveillance with ATVs
Creators: name: Dolan, John M.
name: Ashitey  Trebi-Ollennu
name: Soto, Alvaro
name: Khosla, Pradeep K.
Publisher: name: Figshare
Year: 2018
Subjects: subject: 80101 Adaptive Agents and Intelligent Robotics
subject: FOS: Computer and information sciences

description: In Carnegie Mellon University's CyberScout project, we are developing mobile robotic technologies that will extend
the sphere of awareness and mobility of small military units while exploring issues of command and control, task
decomposition, multi-agent collaboration, e±cient perception algorithms, and sensor fusion. This paper describes
our work on robotic all-terrain vehicles (ATVs), one of several platforms within CyberScout. We have retrofitted
two Polaris ATVs as mobile robotic surveillance and reconnaissance platforms. We describe the computing, sensing,
and actuation infrastructure of these platforms, their current capabilities, and future research and applications.
A computer-aided drug design approach to explore novel type II inhibitors of c-Met receptor tyrosine kinase for cancer therapy: QSAR, molecular docking, ADMET and molecular dynamics simulations
Creators: name: Daoui, Ossama
name: Nour, Hassan
name: Abchir, Oussama
name: Elkhattabi, Souad
name: Bakhouch, Mohamed
name: Chtita, Samir
Publisher: name: Taylor & Francis
Year: 2023
Subjects: subject: Biochemistry
subject: Medicine
subject: Genetics
subject: FOS: Biological sciences
subject: Pharmacology
subject: Biotechnology
subject: Chemical Sciences not elsewhere classified
subject: Science Policy
subject: Biological Sciences not elsewhere classified
subject: Information Systems not elsewhere classified
subject: Cancer

description: Small molecules such as 4-phenoxypyridine derivatives have remarkable inhibitory activity against c-Met enzymatic activity and proliferation of cancer cell lines. Since there is a relationship between structure and biological activity of these molecules, these little compounds may have great potential for clinical pharmaceutical use against various types of cancer caused by c-Met activity. The purpose of this study was to remodel the structures of 4-phenoxypyridine derivatives to achieve strong inhibitory activity against c-Met and provide favorable pharmacokinetic properties for drug design and discovery. Therefore, this paper describes the structure-activity relationship and the rationalization of appropriate pharmacophore sites to improve the biological activity of the investigated molecules, based on bioinformatics techniques represented by a computer-aided drug design approach. Accordingly, robust and reliable 3D-QSAR models were developed based on CoMFA and CoMSIA techniques. As a result, 46 lead molecules were designed and their biological and pharmacokinetic activities were predicted in silico. Screening filters by 3D-QSAR, Molecular Docking, drug-like and ADME-Tox identified the computer-designed compounds P54 and P55 as the best candidates to achieve high inhibition of c-Met enzymatic activity compared to the synthesized template compound T14. Finally, through molecular dynamics simulations, the structural properties and dynamics of c-Met free and complex (PDB code: 3LQ8) in the presence of 4-phenoxypyridine-derived compounds in an aqueous environment are discussed. Overall, the rectosynthesis of the designed drug inhibitors (P54 and P55) and their in vitro and in vivo bioactivity evaluation may be attractive for design and discovery of novel drug effective to inhibit c-Met enzymatic activity. Communicated by Ramaswamy H. Sarma
Additional file 1 of Anesthesia and analgesia for common research models of adult mice
Creators: name: Ahmadi-Noorbakhsh, Siavash
name: Farajli Abbasi, Mohammad
name: Ghasemi, Maedeh
name: Bayat, Gholamreza
name: Davoodian, Nahid
name: Sharif-Paghaleh, Ehsan
name: Poormoosavi, Seyedeh Mahsa
name: Rafizadeh, Melika
name: Maleki, Maryam
name: Shirzad-Aski, Hesamaddin
name: Kargar Jahromi, Hossein
name: Dadkhah, Masoomeh
name: Khalvati, Bahman
name: Safari, Tahereh
name: Behmanesh, Mohammad Amin
name: Khoshnam, Seyed Esmaeil
name: Houshmand, Gholamreza
name: Talaei, Sayyed Alireza
Publisher: name: figshare
Year: 2024
Subjects: subject: Medicine
subject: Genetics
subject: FOS: Biological sciences
subject: Science Policy
subject: Biological Sciences not elsewhere classified

description: Additional file 1. Anesthetic drugs used for laboratory mice. The doses of common anesthetic drugs used for laboratory mice are presented in this supplement.
Stakeholders, drivers and barriers for local electronics repair: a case study of southern Sweden
Creators: name: Richter, Jessika
name: Dalhammar, Carl
Publisher: name: Technische Universität Berlin
Year: 2021
Subjects: subject: 500 Naturwissenschaften und Mathematik
subject: 600 Technik, Technologie
subject: 300 Sozialwissenschaften
subject: repair
subject: repair café
subject: electronics
subject: governance
subject: circular cities

description: Promoting repair of electronics is an important strategy to slow material loops, particularly of critical raw materials, as part of a transition to a circular economy. This contribution accounts for a case study of southern Sweden conducted in order to examine drivers and barriers for repairing electronics, as well as better understand the roles of different stakeholders. Repair activities in the region were mapped, including professional for-profit repair activities as well as private and public non-profit activities. Structured interviews were conducted with stakeholders representing professional repairers (8), municipal actors (7), second-hand stores (6), and electronics-specific non-profit community repair organisations (2). The organizational structure of repair organisations and the how municipalities currently support repair organizations were also analysed. A survey of consumers was conducted to gauge their attitude towards extending the lifespan and engage with repair activities. The findings indicate that most people surveyed were positive towards repair activities. The professional repairers consider growing consumer awareness as the main driver for increasing repairs, but there remain many barriers. Community driven activities are still in early development and dependent on collaboration with municipal actors. Municipalities emerged as key actors in community repair initiatives, with different municipal departments either initiating, promoting, or supporting repair activities.
Promoting life cycle thinking: a training of public officers for green public procurement
Creators: name: Scalabrino, Chiara
name: Navarrete Salvador, Antonio
name: Oliva Martinez, Jose M.
Publisher: name: Technische Universität Berlin
Year: 2021
Subjects: subject: 500 Naturwissenschaften und Mathematik
subject: 600 Technik, Technologie
subject: 300 Sozialwissenschaften
subject: education for sustainable consumption and production
subject: training for sustainability
subject: employee engagement
subject: green public procurement
subject: life cycle thinking

description: Several European Union (EU) policy tools, like Green Public Procurement (GPP) or the EU Ecolabel, aim to reduce the impacts of products along the whole life cycle. Nevertheless, despite having existed for decades, we observed that their use is not yet widespread, also in institutions that have environmental protection as a mission. This study aims at exploring the impact of an experimental training course (“Introduction to the Circular Economy and Life Cycle Thinking”) delivered to a group of public servants by looking at the group’s comprehension and value given to the importance and feasibility of activating more Sustainable Consumption and Production patterns, such as GPP. The course design was based on the research and practice framework provided by Education for Sustainable Consumption and Production (ESCP). This was drawn from an idea of transformative Education for Sustainability (ES), seen from a constructivist, critical and complex perspective. Particular attention was given both to the cognitive and emotional aspects of the learning process. Thus, the course was specifically tailored to the participants. The different training sessions were carried out in 2018 and involved a total of 95 public servants. Mainly qualitative methods (document analysis, observation, quantitative and qualitative questionnaires) were used for the research. The findings show that the learning activities, which designed, performed and evaluated in this study using ESCP principles, are valuable to draw the participants’ attention to many sustainability topics that they are rarely exposed to. Moreover, they demonstrate to contribute to inspire sustainable actions. Overall, further research and implementation of extended processes of this kind should benefit the innovation of professional training and accelerate the transition from a linear to a Circular Economy (CE).
A membrane paradigm at large D
Creators: name: Bhattacharyya, Sayantani
name: De, Anandita
name: Minwalla, Shiraz
name: Mohan, Ravi
name: Saha, Arunabha
Publisher: name: arXiv
Year: 2015
Subjects: subject: High Energy Physics - Theory (hep-th)
subject: General Relativity and Quantum Cosmology (gr-qc)
subject: FOS: Physical sciences

description: We study $SO(d+1)$ invariant solutions of the classical vacuum Einstein equations in $p+d+3$ dimensions. In the limit $d \to \infty$ with $p$ held fixed we construct a class of solutions labelled by the shape of a membrane (the event horizon), together with a `velocity' field that lives on this membrane. We demonstrate that our metrics can be corrected to nonsingular solutions at first sub-leading order in $\frac{1}{d}$ if and only if the membrane shape and `velocity' field obey equations of motion which we determine. These equations define a well posed initial value problem for the membrane shape and this `velocity' and so completely determinethe dynamics of the black hole. They may be viewed as governing the non-linear dynamics of the light quasi normal modes of Emparan, Suzuki and Tanabe.
description: The main results emphasised better, The presentation of the quasinormal modes improved for clarity and typos corrected
Material eco‐replacement: correlating product lifespan and material durability when evaluating the substitution of plastic with novel circular materials
Creators: name: Santi, Romina
name: Piselli, Agnese
name: Del Curto, Barbara
Publisher: name: Technische Universität Berlin
Year: 2021
Subjects: subject: 500 Naturwissenschaften und Mathematik
subject: 600 Technik, Technologie
subject: 300 Sozialwissenschaften
subject: material replacement
subject: product lifespan
subject: material durability
subject: circular materials
subject: eco-properties

description: Synthetic polymers surround us, being used in almost every field of application. In the last century, plastic has been covering a starring role in production processes thanks to attractive qualities: it is an economic, versatile, flexible, lightweight, moisture resistant, strong and durable material. Despite this, plastics represent one of the most widespread environmental pollutant. The transition to the Circular Economy model has led to the development of Circular materials characterized for staying within a closed-circuit system by using natural and renewable resources. Circular materials are taking small steps into consumer sectors, starting with disposable and single use products but are rapidly emerging in medium and long lifespan consumer sector as green solutions. This study represents a good practice for designers who operate eco-replacement activities or want to develop new product concepts from innovative circular materials. In order to conceive a sustainable application from material replacement, the work highlights that it is necessary to take into consideration different aspects: product lifespan, lifetime product expectancy, material aesthetic and technical durability.
A new estimate of the Local Standard of Rest from data on young Galactic objects
Creators: name: Bobylev, V. V.
name: Bajkova, A. T.
Publisher: name: arXiv
Year: 2014
Subjects: subject: Astrophysics of Galaxies (astro-ph.GA)
subject: FOS: Physical sciences

description: To estimate the peculiar velocity of the Sun with respect to the Local Standard of Rest (LSR), we used young objects in the Solar neighborhood with distance measurement errors within 10%-15%. These objects were the nearest Hipparcos stars of spectral classes O--B2.5, masers with trigonometric parallaxes measured by means of VLBI, and two samples of the youngest and middle-aged Cepheids. The most significant component of motion of all these stars is induced by the spiral density wave. As a result of using all these samples and taking into account the differential Galactic rotation, as well as the influence of the spiral density wave, we obtained the following components of the vector of the peculiar velocity of the Sun with respect to the LSR: (U_o,V_o,W_o)_{LSR}= (6.0,10.6,6.5)+/-(0.5,0.8,0.3) km s^{-1}. We have found that the Solar velocity components (U_o)_{LSR} and (V_o)_{LSR} are very sensitive to the Solar radial phase χ_o in the spiral density wave.
description: 11 pages, 1 figure, 3 tables. Paper was presented at the Conference "Modern Stellar Astronomy-2014" held in Rostov-on-Don State University on May 28-30. Accepted for publication in Baltic Astronomy
Ecodesign spinning towards the circular economy – the contribution of new standards on material efficiency
Creators: name: Schlegel, Moritz‐C.
name: McAlister, Catriona
name: Spiliotopoulos, Christoforos
Publisher: name: Technische Universität Berlin
Year: 2021
Subjects: subject: 500 Naturwissenschaften und Mathematik
subject: 600 Technik, Technologie
subject: 300 Sozialwissenschaften
subject: ecodesign
subject: circular economy
subject: material efficiency
subject: resource efficiency
subject: standardisation

description: Whilst the concept of ecodesign is intended to account for the environmental impacts of the product across its whole lifecycle, European ecodesign policy to date has been heavily focused upon energy efficiency in the use phase. The Ecodesign Directive and Energy Labelling Regulation have achieved substantial energy savings since their inception. For many products, the magnitude of savings available from further tightening existing energy efficiency requirements is now often outweighed by savings that can be achieved by material efficiency requirements. Further, there are some products for which there are limited gains to be made in energy efficiency but for material efficiency. In the Commission’s Circular Economy Action Plan from 2015, a new direction was defined for ecodesign policy, to systematically examine considerations such as reparability, durability, upgradability, recyclability, or the identification of certain materials or substances. The Commission consequently issued a standardisation request (M/543, 2015) to the European Standardization Organisations (CEN / CENELEC / ETSI) to develop generic / horizontal standards relevant to energy-related products that address these major aspects of material efficiency. In this study we evaluate the potential contribution of these new standards (with specific focus on the standards for repair, durability and recyclability) to future developments under the European Ecodesign Directive. Opportunities for the impact of these standards to be enhanced by future work are highlighted.
Experimental and computational evaluation of dipeptidyl peptidase III inhibitors based on quinazolinone-Schiff’s bases
Creators: name: Agić, Dejan
name: Karnaš, Maja
name: Tomić, Sanja
name: Komar, Mario
name: Karačić, Zrinka
name: Rastija, Vesna
name: Bešlo, Drago
name: Šubarić, Domagoj
name: Molnar, Maja
Publisher: name: Taylor & Francis
Year: 2022
Subjects: subject: Biophysics
subject: Biochemistry
subject: Microbiology
subject: FOS: Biological sciences
subject: Pharmacology
subject: Chemical Sciences not elsewhere classified
subject: Biological Sciences not elsewhere classified

description: Dipeptidyl peptidase III (DPP III) is a zinc-dependent enzyme that sequentially hydrolyzes biologically active peptides by cleaving dipeptides from their N-termini. Although its fundamental role is not been fully elucidated, human DPP III (hDPP III) has been recognized in several pathophysiological processes of interest for drug development. In this article 27 quinazolinone-Schiff’s bases were studied for their inhibitory activity against hDPP III combining an in vitro experiment with a computational approach. The biochemical assay showed that most compounds exhibited inhibitory activity at the 100 μM concentration. The best QSAR model included descriptors from the following 2D descriptor groups: information content indices, 2D autocorrelations, and edge adjacency indices. Five compounds were found to be the most potent inhibitors with IC50 values below 10 µM, while molecular docking predicted that these compounds bind to the central enzyme cleft and interact with residues of the substrate binding subsites. Molecular dynamics simulations of the most potent inhibitor (IC50=0.96 µM) provided valuable information explaining the role of PHE109, ARG319, GLU327, GLU329, and ILE386 in the mechanism of the inhibitor binding and stabilization. This is the first study that gives insight into quinazolinone-Schiff’s bases binding to this metalloenzyme. Communicated by Ramaswamy H. Sarma
Dynamically stable legged locomotion : second report to DARPA, October 1, 1981 - December 31, 1982
Creators: name: Raibert, Marc Harold.
name: H. Benjamin. Brown
name: Chepponis, Michael
name: Hastings, Eugene
Publisher: name: Figshare
Year: 2018
Subjects: subject: 80101 Adaptive Agents and Intelligent Robotics
subject: FOS: Computer and information sciences

description: Robotics Institute
In silico screening of the phytochemicals present in Clitoria ternatea L. as the inhibitors of snake venom phospholipase A2 (PLA2)
Creators: name: S., Suveena
name: V., Saraswathy
name: I., Junaida M.
name: P., Vinod M.
name: P., Laladhas K.
name: Nair, Achuthsankar S.
name: R., Sudhakaran P.
name: Oommen, Oommen V.
Publisher: name: Taylor & Francis
Year: 2022
Subjects: Biophysics
Biochemistry
Molecular Biology
Pharmacology
Biotechnology
Chemical Sciences not elsewhere classified
Biological Sciences not elsewhere classified

description: Millions of people suffer from snake bite envenomation, and its management is a challenge, even today. Medicinal plants have attracted the researcher’s attention for their outstanding advantages in treating many diseases, including snake venom poisoning. Clitoria ternatea L, is a plant popularly known for its various pharmacological effects especially, anti-snake venom property. However, the molecular mechanism behind this is poorly understood. It is reported that snake venom PLA2 is an extensively studied toxic factor. This study is meant to screen the compound’s capability to act as inhibitors of the Daboia russelli snake venom PLA2 through molecular docking and dynamics studies. Our results show that among the 27 compounds taken for the study, only Kaempferol showed good interaction profile with the conserved catalytic active site residues, His48 and Asp49. The pharmacophore features of the compound also demonstrate its exact fitting at the binding pocket. Further RMSD, RMSF, Rg, and hydrogen bond analysis confirmed the stable binding of Kaempferol with PLA2 through molecular dynamic simulations for 100 ns. In addition, the MM/PBSA binding free energy calculation of the complex was also affirming the docking results. The binding free energy (BFE) of Kaempferolis better than the reference compound. ADME and Lipinski’s rule of five reveals its drug like properties. Communicated by Ramaswamy H. Sarma
Schrödinger geometries arising from Yang-Baxter deformations
Creators: name: Matsumoto, Takuya
name: Yoshida, Kentaroh
Publisher: name: arXiv
Year: 2015
Subjects: subject: High Energy Physics - Theory (hep-th)
subject: General Relativity and Quantum Cosmology (gr-qc)
subject: Mathematical Physics (math-ph)
subject: Exactly Solvable and Integrable Systems (nlin.SI)
subject: FOS: Physical sciences

description: We present further examples of the correspondence between solutions of type IIB supergravity and classical $r$-matrices satisfying the classical Yang-Baxter equation (CYBE). In the previous works, classical $r$-matrices have been composed of generators of only one of either $\mathfrak{so}(2,4)$ or $\mathfrak{so}(6)$. In this paper, we consider some examples of $r$-matrices with both of them. The $r$-matrices of this kind contain (generalized) Schrödinger spacetimes and gravity duals of dipole theories. It is known that the generalized Schrödinger spacetimes can also be obtained via a certain class of TsT transformations called null Melvin twists. The metric and NS-NS two-form are reproduced by following the Yang-Baxter sigma-model description.
description: 25 pages, LaTeX, no figure, v2: references and minor clarifications added
Additional file 2 of Anesthesia and analgesia for common research models of adult mice
Creators: name: Ahmadi-Noorbakhsh, Siavash
name: Farajli Abbasi, Mohammad
name: Ghasemi, Maedeh
name: Bayat, Gholamreza
name: Davoodian, Nahid
name: Sharif-Paghaleh, Ehsan
name: Poormoosavi, Seyedeh Mahsa
name: Rafizadeh, Melika
name: Maleki, Maryam
name: Shirzad-Aski, Hesamaddin
name: Kargar Jahromi, Hossein
name: Dadkhah, Masoomeh
name: Khalvati, Bahman
name: Safari, Tahereh
name: Behmanesh, Mohammad Amin
name: Khoshnam, Seyed Esmaeil
name: Houshmand, Gholamreza
name: Talaei, Sayyed Alireza
Publisher: name: figshare
Year: 2024
Subjects: subject: Medicine
subject: Genetics
subject: FOS: Biological sciences
subject: Science Policy
subject: Biological Sciences not elsewhere classified

description: Additional file 2. Analgesic drugs for laboratory mouse. The doses of common analgesic drugs used for laboratory mice are presented in this supplement.
In silico, in vitro VEGFR-2 inhibition, and anticancer activity of a 3-(hydrazonomethyl)naphthalene-2-ol derivative
Creators: name: Elkaeed, Eslam B.
name: Yousef, Reda G.
name: Elkady, Hazem
name: Mehany, Ahmed B. M.
name: Alsfouk, Bshra A.
name: Husein, Dalal Z.
name: Ibrahim, Ibrahim M.
name: Metwaly, Ahmed M.
name: Eissa, Ibrahim H.
Publisher: name: Taylor & Francis
Year: 2023
Subjects: Biochemistry
Neuroscience
Pharmacology
Chemical Sciences not elsewhere classified
Biological Sciences not elsewhere classified
Information Systems not elsewhere classified
Cancer
Virology

description: In agreement with the general features of VEGFR-2 inhibitors, a new naphthalene analog (compound 7) has been designed and synthesized. The inhibitory potential of compound 7 was indicated by the proper binding and the perfect energy of −21.10 kcal/mol compared to sorafenib (−21.22) in the molecular docking studies. Next, six MD simulation studies over 100 ns (RMSD, RMSF, SASA, RoG, hydrogen bonding, and distance between the center of mass) confirmed the accurate interaction of compound 7 with the catalytic pocket of VEGFR-2. Similarly, an MM-GBSA established proper binding showing an exact total binding energy of −36.95 ± 3.03 kcal/Mol. Additionally, the MM-GBSA experiment indicated the vital amino acids in the binding process. Types and number of interactions of compound 7 with catalytic pocket of VEGFR-2 were determined through Protein-Ligand Interaction Profiler (PLIP). As a new compound, the DFT was employed to optimize the molecular structure of compound 7. The DFT experiments also verified the interaction features of compound 7 with the VEGFR-2 active site. In silico ADMET experiments revealed the general drug-likeness of compound 7. Fascinatingly, the in vitro examinations were consistent with the in silico experiments as compound 7 inhibited the VEGFR-2 enzyme with an IC50 value of 37 nM. Captivatingly, compound 7 inhibited both MCF-7 and HCT 116 cancer cells exhibiting IC50 values of 10.56 and 7.07 µM exhibiting excellent selectivity indexes of 9.04 and 13.50, respectively. Communicated by Ramaswamy H. Sarma
The Hubbard model in the strong coupling theory at arbitrary filling
Creators: name: Sherman, A.
Publisher: name: arXiv
Year: 2015
Subjects: subject: Strongly Correlated Electrons (cond-mat.str-el)
subject: FOS: Physical sciences

description: Equations for the electron Green's function of the two-dimensional Hubbard model, derived using the strong coupling diagram technique, are self-consistently solved for different electron concentrations $n$ and tight-binding dispersions. Comparison of spectral functions calculated for the ratio of Hubbard repulsion to the nearest neighbor hopping $U/t=8$ with Monte Carlo data shows not only qualitative, but in some cases quantitative agreement in position of maxima. General spectral shapes, their evolution with momentum and filling in the wide range $0.7\lesssim n\leq 1$ are also similar. At half-filling and for the next nearest neighbor hopping constant $t'=-0.3t$ the Mott transition occurs at $U_c\approx 7Δ/8$, where $Δ$ is the initial bandwidth. This value is close to those obtained in the cases of the semi-elliptical density of states and for $t'=0$. In the case $U=8t$ and $t'=-0.3t$ the Mott gap reaches maximum width at $n=1.04$, and it is larger than that at $t'=0$ for half-filling. In all considered cases positions of spectral maxima are close to those in the Hubbard-I approximation.
description: 10 pages, 6 figures. arXiv admin note: text overlap with arXiv:1410.8289
Enriching Visual Knowledge Bases via Object Discovery and Segmentation
Creators: name: Xinlei  Chen
name: Abhinav  Shrivastava
name: Abhinav Gupta
Publisher: name: Figshare
Year: 2018
Subjects: subject: 80101 Adaptive Agents and Intelligent Robotics
subject: FOS: Computer and information sciences

description: There have been some recent efforts to build visual knowledge bases from Internet images. But most of these approaches have focused on bounding box representation of objects. In this paper, we propose to enrich these knowledge bases by automatically discovering objects and their segmentations from noisy Internet images. Specifically, our approach combines the power of generative modeling for segmentation with the effectiveness of discriminative models for detection. The key idea behind our approach is to learn and exploit top-down segmentation priors based on visual subcategories. The strong priors learned from these visual subcategories are then combined with discriminatively trained detectors and bottom up cues to produce clean object segmentations. Our experimental results indicate state-of-the-art performance on the difficult dataset introduced by [29] Rubinstein et al. We have integrated our algorithm in NEIL for enriching its knowledge base [5]. As of 14th April 2014, NEIL has automatically generated approximately 500K segmentations using web data.
New lead compounds identification against KRas mediated cancers through pharmacophore-based virtual screening and in vitro assays
Creators: name: Ghufran, Mehreen
name: Rehman, Ashfaq Ur
name: Ayaz, Muhammad
name: ul-Haq, Zaheer
name: Uddin, Reaz
name: Azam, Syed Sikander
name: Wadood, Abdul
Publisher: name: Taylor & Francis
Year: 2022
Subjects: subject: Biophysics
subject: Biochemistry
subject: Medicine
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: Hematology
subject: Infectious Diseases
subject: FOS: Health sciences

description: Cancer remains the leading cause of mortality and morbidity in the world, with 19.3 million new diagnoses and 10.1 million deaths in 2020. Cancer is caused due to mutations in proto-oncogenes and tumor-suppressor genes. Genetic analyses found that Ras (Rat sarcoma) is one of the most deregulated oncogenes in human cancers. The Ras oncogene family members including NRas (Neuroblastoma ras viral oncogene homolog), HRas (Harvey rat sarcoma) and KRas are involved in different types of human cancers. The mutant KRas is considered as the most frequent oncogene implicated in the development of lung, pancreatic and colon cancers. However, there is no efficient clinical drug even though it has been identified as an oncogene for 30 years. Therefore there is an emerging need to develop potent, new anticancer drugs. In this study, computer-aided drug designing approaches as well as experimental methods were employed to find new and potential anti-cancer drugs. The pharmacophore model was developed from an already known FDA approved anti-cancer drug Bortezomib using the software MOE. The validated pharmacophore model was then used to screen the in-house and commercially available databases. The pharmacophore-based virtual screening resulted in 26 and 86 hits from in-house and commercial databases respectively. Finally, 6/13 (in-house database) and 24/64 hits (commercial databases) were selected with different scaffolds having good interactions with the significant active residues of KRasG12D protein that were predicted as potent lead compounds. Finally, the results of pharmacophore-based virtual screening were further validated by molecular dynamics simulation analysis. The 6 hits of the in-house database were further evaluated experimentally. The experimental results showed that these compounds have good anti-cancer activity which validate the protocol of our in silico studies. KRasG12D protein is a very important anti-cancer target and potent inhibitors for this target are still not available, so small lead compound inhibitors were identified to inhibit the activity of this protein by blocking the GTP-binding pocket. Communicated by Ramaswamy H. Sarma
Additional file 2 of Methodological guidance for the evaluation and updating of clinical prediction models: a systematic review
Creators: name: Binuya, M. A. E.
name: Engelhardt, E. G.
name: Schats, W.
name: Schmidt, M. K.
name: Steyerberg, E. W.
Publisher: name: figshare
Year: 2024
Subjects: subject: Statistics
subject: FOS: Mathematics

description: Additional file 2: Table S1. Overview of selected articles included in the review.
D.3.1 Pilot Implementation Plan
Creators: name: Khan, Benish
name: Pitz, Manuel
Publisher: name: Zenodo
Year: 2023
Subjects: Testbed
5G
Manufacturing
Construction
Robotics
Energy
Trial Site

description: Deliverable 3.1 introduces the implementation plans related to the energy vertical of the TARGET-X project. It describes trial sites, time plans, and test plans at different trial sites.
Dynamic Channel Allocation for Class-Based QoS Provisioning and Call Admission in Visible Light Communication
Creators: name: Chowdhury, Mostafa Zaman
name: Uddin, Muhammad Shahin
name: Jang, Yeong Min
Publisher: name: arXiv
Year: 2014
Subjects: subject: Networking and Internet Architecture (cs.NI)
subject: Performance (cs.PF)
subject: FOS: Computer and information sciences

description: Provisioning of quality of service (QoS) is a key issue in visible light communication (VLC) system as well as in other wireless communication systems. Due to the fact that QoS requirements are not as strict for all traffic types, more calls of higher priority traffic classes can be accommodated by blocking some more calls of lower priority traffic classes. Diverse types of high data rate traffic are supported by existing wireless communication systems while the resource is limited. Hence, priority based resource allocation can ensure the service quality for the calls of important traffic class. The fixed guard channels to prioritize any class of calls always reduce the channel utilization. In this paper we propose a priority based dynamic channel reservation scheme for higher priority calls that does not reduce the channel utilization significantly. The number of reserved channels for each of the individual traffic classes is calculated using real-time observation of the call arrival rates of all the traffic classes. The features of the scheme allow reduction of the call blocking probability of higher priority calls along with the increase of the channel utilization. The proposed Markov Chain model is expected to be very much effective for the queuing analysis especially for the priority scheme of any number of traffic classes. The numerical results show that the proposed scheme is able to attain reasonable call blocking probability of higher priority calls without sacrificing channel utilization.
Cinque artisti contemporanei interrogano il sacro. Recensione a: "Sacro_Contemporaneo", Conegliano (TV), Palazzo Sarcinelli 17 dicembre 2005-5 febbraio 2006
Creators: name: Mazzon, Nadia
Publisher: name: La Rivista di Engramma
Year: 2006
Subjects: Exhibition
Sacro
Contemporaneo
Conegliano

description: Review of the exhibition “Sacro_Contemporaneo“, inaugurated at Palazzo Sarcinelli in Conegliano. It was set up by inviting five local artists (Francesco Michielin, Manuela Bordin, Vincenzo Politino, Morago e Loreto Martina) to provide their own interpretation on the theme of contemporary sacredness. The path unfolds by dedicating a floor of the building to the works of each artist and at the beginning of the exhibition there are panels in which, with a short writing, the artists present their research work on this topic.
Experiments in Autonomous Driving With Concurrent Goals And Multiple Vehicles
Creators: name: Brumitt, Barry
name: Hebert, Martial
name: CMU UGV Group
Publisher: name: Figshare
Year: 2018
Subjects: subject: 80101 Adaptive Agents and Intelligent Robotics
subject: FOS: Computer and information sciences

description: In this paper, we report on experiments with a system for autonomously
driving two vehicles based on complex mission specifications. We
showed that the system is able to plan local paths in obstacle fields
based on sensor data, to plan and update global paths to goals based
on frequent obstacle map updates, and to modify mission execution,
e.g., the ordering of the goals, based on the updated paths to the goals.

Two recently developed sensors are used for obstacle detection: a
high-speed laser range finder, and a video-rate stereo system. An updated
version of a dynamic path planner, D*, is used for on-line computation
of routes. A new mission planning and execution monitoring
tool, GRAMMPS, is used for managing the allocation and ordering of
goals between vehicles.

We report on experiments conducted in an outdoor test site with two
HMMWVs. Implementation details and performance analysis, including
failure modes, are described based on a series of twelve experiments,
each over 1/2 km distance with up to nine goals.

This system is the first multi-vehicle and multi-goal system to be demonstrated
in real, natural environments with this degree of generality.
In silico approach identified benzoylguanidines as SARS-CoV-2 main protease (Mpro) potential inhibitors
Creators: name: de Santiago-Silva, Kaio Maciel
name: Camargo, Priscila
name: da Silva Gomes, Gabriel Felix
name: Sotero, Ana Paula
name: Orsato, Alexandre
name: Perez, Carla Cristina
name: Nakazato, Gerson
name: da Silva Lima, Camilo Henrique
name: Bispo, Marcelle
Publisher: name: Taylor & Francis
Year: 2022
Subjects: subject: Biophysics
subject: Biochemistry
subject: Medicine
subject: Pharmacology
subject: Biotechnology
subject: Chemical Sciences not elsewhere classified
subject: Sociology
subject: FOS: Sociology
subject: Immunology
subject: FOS: Clinical medicine
subject: Biological Sciences not elsewhere classified
subject: Information Systems not elsewhere classified
subject: Cancer
subject: Infectious Diseases
subject: FOS: Health sciences
subject: Virology
subject: Computational Biology

description: The coronavirus disease-2019 (COVID-19) pandemic, caused by the novel coronavirus severe acute respiratory syndrome-coronavirus-2 (SARS-CoV-2), became the highest public health crisis nowadays. Although the use of approved vaccines for emergency immunization and the reuse of FDA-approved drugs remains at the forefront, the search for new, more selective, and potent drug candidates from synthetic compounds is also a viable alternative to combat this viral disease. In this context, the present study employed a computational virtual screening approach based on molecular docking and molecular dynamics (MD) simulation to identify possible inhibitors for SARS-CoV-2 Mpro (main protease), an important molecular target required for the maturation of the various polyproteins involved in viral replication. The virtual screening approach selected four potential inhibitors against SARS-CoV-2 Mpro. In addition, MD simulation studies revealed changes in the positions of the ligands during the simulations compared to the complex obtained in the molecular docking studies, showing the benzoylguanidines LMed-110 and LMed-136 have a higher affinity for the active site compared to the other structures that tended to leave the active site. Besides, there was a better understanding of the formation and stability of the existing H-bonds in the formed complexes and the energetic contributions to the stability of the target-ligand molecular complexes. Finally, the in silico prediction of the ADME profile suggested that LMed-136 has drug-like characteristics and good pharmacokinetic properties. Therefore, from the present study, it can be suggested that these structures can inhibit SARS-CoV-2 Mpro. Nevertheless, further studies are needed in vitro assays to investigate the antiviral properties of these structures against SARS-CoV-2. Communicated by Ramaswamy H. Sarma
Quantum mechanics of a generalised rigid body
Creators: name: Gripaios, Ben
name: Sutherland, Dave
Publisher: name: arXiv
Year: 2015
Subjects: subject: High Energy Physics - Theory (hep-th)
subject: High Energy Physics - Phenomenology (hep-ph)
subject: Mathematical Physics (math-ph)
subject: FOS: Physical sciences

description: We consider the quantum version of Arnold's generalisation of a rigid body in classical mechanics. Thus, we quantise the motion on an arbitrary Lie group manifold of a particle whose classical trajectories correspond to the geodesics of any one-sided-invariant metric. We show how the derivation of the spectrum of energy eigenstates can be simplified by making use of automorphisms of the Lie algebra and (for groups of Type I) by methods of harmonic analysis. We show how the method can be extended to cosets, generalising the linear rigid rotor. As examples, we consider all connected and simply-connected Lie groups up to dimension 3. This includes the universal cover of the archetypical rigid body, along with a number of new exactly-solvable models. We also discuss a possible application to the topical problem of quantising a perfect fluid.
description: 28 pages, 1 figure and 1 appendix. v2: version accepted for publication in J. Phys. A
Towards a templated reaction that translates RNA in cells into a proaptotic peptide‐PNA conjugate
Creators: name: Altrichter, Yannic
name: Bou Dib, Peter
name: Kuznia, Christina
name: Seitz, Oliver
Publisher: name: Humboldt-Universität zu Berlin
Year: 2023
Subjects: subject: apoptosis
subject: cellular delivery
subject: DNA‐templated synthesis
subject: peptide nucleic acid
subject: photocatalysis
subject: RNA
subject: synthesis
subject: templated chemistry
subject: 547 Organische Chemie
subject: 540 Chemie und zugeordnete Wissenschaften

description: Nucleic acid-templated chemistry opens the intriguing prospect of triggering the synthesis of drugs only in diseased cells. Herein, we explore the feasibility of using RNA-templated chemical reactions for the activation of a known Smac peptidomimetic compound (SMC), which has proapoptotic activity. Two peptide nucleic acid (PNA) conjugates were used to enable conditional activation of a masked SMC by reduction of an azide either by Staudinger reduction or catalytic photoreduction using a ruthenium complex. The latter provided ~135 nM SMC-PNA on as little as 10 nM (0.01 eq.) template. For the evaluation of the templated azido-SMC reduction system in cellulo, a stable HEK 293 cell line was generated, which overexpressed a truncated, non-functional form of the XIAP mRNA target. We furthermore describe the development of electroporation protocols that enable a robust delivery of PNA conjugates into HEK 293 cells. The action of the reactive PNA conjugates was evaluated by viability and flow cytometric apoptosis assays. In addition, electroporated probes were re-isolated and analyzed by ultra-high performance liquid chromatography (UPLC). Unfortunately, the ruthenium-PNA conjugate proved phototoxic, and treatment of cells with PNA-linked reducing agent and the azido-masked SMC conjugate did not result in a greater viability loss than treatment with scrambled sequence controls. Intracellular product formation was not detectable. A control experiment in total cellular RNA isolate indicated that the templated reaction can in principle proceed in a complex system. The results of this first-of-its-kind study reveal the numerous hurdles that must be overcome if RNA molecules are to trigger the synthesis of pro-apoptotic drugs inside cells.
Antibacterial effects of propolis and brood comb extracts on the causative agent of European Foulbrood (Melissococcus plutonius) in honey bees (Apis mellifera)
Creators: name: Murray, Stephanie K.
name: Kurkul, Colin M.
name: Mularo, Andrew J.
name: Hale, Vanessa L.
name: Adams, Rachelle M. M.
name: Johnson, Reed M.
Publisher: name: Taylor & Francis
Year: 2023
Subjects: subject: Biochemistry
subject: Medicine
subject: Microbiology
subject: FOS: Biological sciences
subject: Biotechnology
subject: Chemical Sciences not elsewhere classified
subject: Ecology
subject: Sociology
subject: FOS: Sociology
subject: Immunology
subject: FOS: Clinical medicine
subject: Biological Sciences not elsewhere classified
subject: Infectious Diseases
subject: FOS: Health sciences
subject: Plant Biology
subject: Virology

description: Among a long list of parasites and pathogens that threaten the European honey bee (Apis mellifera), European Foulbrood (EFB) has become an urgent apiary disease, as epidemic outbreaks are becoming increasingly common. EFB is a bacterial disease of larval honey bees, caused by a gram-positive, anaerobic bacterium, Melissococcus plutonius. The most effective current treatment for EFB, oxytetracycline hydrochloride, can disrupt the bee microbiome, cause bee mortality and residues may persist in honey harvested for human consumption. In this study, we explore the efficacy of more sustainable bee-derived solutions, including propolis, honey comb, and brood comb ethanol extracts. Propolis has been shown to successfully inhibit the growth of a similar larval bee disease, American Foulbrood (AFB). Using a series of dilutions of these extracts, we determined the minimum inhibitory concertation (MIC) of each bee-derived product on M. plutonius, as well as two model bacterial species, Staphylococcus saprophyticus (gram-positive) and Escherichia coli (gram-negative). Overall, we found that propolis extract was most effective at inhibiting the growth of gram-positive bacteria, and that M. plutonius was also susceptible to honey comb (MIC = 16.00 mg/mL) and brood comb (MIC = 45.33 mg/mL) extracts, but at much higher concentrations than that of propolis (MIC = 1.14 mg/mL). As previously demonstrated for AFB, propolis is a promising natural defense against EFB, which could have important implications for hive management.
Additional file 2 of An overview of the trypanosomatid (Kinetoplastida: Trypanosomatidae) parasites infecting several mammal species in Colombia
Creators: name: Castillo-Castañeda, Adriana C.
name: Patiño, Luz H.
name: Zuñiga, Maria Fernanda
name: Cantillo-Barraza, Omar
name: Ayala, Martha S.
name: Segura, Maryi
name: Bautista, Jessica
name: Urbano, Plutarco
name: Jaimes-Dueñez, Jeiczon
name: Ramírez, Juan David
Publisher: name: figshare
Year: 2024
Subjects: subject: Genetics
subject: FOS: Biological sciences

description: Additional file 2: Table S1. Information on collected samples per department, sample code, and mammal species.