2,357 results match your criteria predicted interesting

Aspergillus niger uses the peroxisomal CoA-dependent β-oxidative genes to degrade the hydroxycinnamic acids caffeic acid, ferulic acid, and p-coumaric acid.

Appl Microbiol Biotechnol 2021 May 5. Epub 2021 May 5.

Fungal Physiology, Westerdijk Fungal Biodiversity Institute & Fungal Molecular Physiology, Utrecht University, Utrecht, The Netherlands.

Aromatic compounds are important molecules which are widely applied in many industries and are mainly produced from nonrenewable sources. Renewable sources such as plant biomass are interesting alternatives for the production of aromatic compounds. Ferulic acid and p-coumaric acid, a precursor for vanillin and p-vinyl phenol, respectively, can be released from plant biomass by the fungus Aspergillus niger. Read More

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Antivirals virtual screening to SARS-CoV-2 non-structural proteins.

J Biomol Struct Dyn 2021 May 5:1-15. Epub 2021 May 5.

NEQC: Núcleo de Estudos em Química Computacional, Departamento de Química, Universidade Federal de Juiz de Fora, Juiz de Fora, MG, Brasil.

In March 2020, the World Health Organization (WHO) declared coronavirus disease-19 (COVID-19), caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), a pandemic. Since then, the search for a vaccine or drug for COVID-19 treatment has started worldwide. In this regard, a fast approach is the repurposing of drugs, primarily antiviral drugs. Read More

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Binding Free Energy (BFE) Calculations and Quantitative Structure-Activity Relationship (QSAR) Analysis of Histone Deacetylase 8 (HDAC8) Inhibitors.

Molecules 2021 Apr 28;26(9). Epub 2021 Apr 28.

Institute of Pharmacy, Martin-Luther University of Halle-Wittenberg, 06120 Halle (Saale), Germany.

Histone-modifying proteins have been identified as promising targets to treat several diseases including cancer and parasitic ailments. methods have been incorporated within a variety of drug discovery programs to facilitate the identification and development of novel lead compounds. In this study, we explore the binding modes of a series of benzhydroxamates derivatives developed as histone deacetylase inhibitors of histone deacetylase (HDAC) using molecular docking and binding free energy (BFE) calculations. Read More

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Predicted Aflatoxin B Increase in Europe Due to Climate Change: Actions and Reactions at Global Level.

Toxins (Basel) 2021 Apr 20;13(4). Epub 2021 Apr 20.

Department of Sustainable Crop Production (DI.PRO.VE.S.), Università Cattolica del Sacro Cuore, Via Emilia Parmense 84, 29122 Piacenza, Italy.

Climate change (CC) is predicted to increase the risk of aflatoxin (AF) contamination in maize, as highlighted by a project supported by EFSA in 2009. We performed a comprehensive literature search using the Scopus search engine to extract peer-reviewed studies citing this study. A total of 224 papers were identified after step filtering (187 + 37), while step filtering identified 25 of these papers for quantitative analysis. Read More

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Spatio-temporal analysis of Egyptian flower mantis  (order: mantodea), with notes of its future status under climate change.

Saudi J Biol Sci 2021 Apr 20;28(4):2049-2055. Epub 2021 Jan 20.

Entomology Department, Faculty of Science, Ain Shams University, 11566 Cairo, Egypt.

Egyptian flower mantis (Order: Mantodea) is a widespread mantis species throughout the southwest Palearctic region. The ecological and geographical distribution of such interesting species is rarely known. So, through this work, habitat suitability models for its distribution through Egyptian territory were created using MaxEnt software from 90 occurrence records. Read More

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The CdTiO/BaTiO superlattice interface from first principles.

Nanoscale 2021 Apr 27. Epub 2021 Apr 27.

Materials Genome Institute, International Center for Quantum and Molecular Structures, Shanghai University, Shanghai 200444, China. and State Key Laboratory of Advanced Special Steel, Shanghai Key Laboratory of High Temperature Superconductors, Physics Department, Shanghai University, Shanghai 200444, China.

The oxide interface has been studied extensively in the past decades and exhibits different physical properties from the constituent bulks. Using first-principles electronic structure calculations, we investigated the interface of CdTiO3/BaTiO3 (CTO/BTO) superlattice with ferroelectric BaTiO3. In this case, the conduction bands of CdTiO3 are composed of Cd-5s orbitals with low electron effective mass and nondegenerate dispersion, and thus expected to have high mobility. Read More

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Two-dimensional topological insulators exfoliated from NaBi-like Dirac semimetals.

Phys Chem Chem Phys 2021 May;23(17):10545-10550

Key Laboratory of Optoelectronic Devices and Systems of Ministry of Education and Guangdong Province, College of Physics and Optoelectronic Engineering, Shenzhen University, Shenzhen, 518060, China.

Topological insulation is widely predicted in two-dimensional (2D) materials realized by epitaxial growth or van der Waals (vdW) exfoliation. Such 2D topological insulators (TI's) host many interesting physical properties such as the quantum spin Hall effect and superconductivity. Here, we extend the search of 2D TI's into the exfoliatable non-vdW 2D crystals. Read More

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Stress and imagining future selves: resolve in the hot/cool framework.

Behav Brain Sci 2021 Apr 26;44:e49. Epub 2021 Apr 26.

Department of Psychology, University of Arizona, Tucson, AZ85721.

Although Ainslie dismisses the hot/cool framework as pertaining only to suppression, it actually also has interesting implications for resolve. Resolve focally involves access to our future selves. This access is a cool system function linked to episodic memory. Read More

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Potent Toxic Effects of Taroxaz-104 on the Replication of SARS-CoV-2 Particles.

Amgad M Rabie

Chem Biol Interact 2021 Apr 19:109480. Epub 2021 Apr 19.

Dr. Amgad Rabie's Research Lab. for Drug Discovery (DARLD), Mansoura, Egypt; Pharmaceutical Organic Chemistry Department, Faculty of Pharmacy, Mansoura University, Mansoura, 35516, Egypt. Electronic address:

Polyphenolics and 1,3,4-oxadiazoles are two of the most potent bioactive classes of compounds in medicinal chemistry, since both are known for their diverse pharmacological activities in humans. One of their prominent activities is the antimicrobial/antiviral activities, which are much apparent when the key functional structural moieties of both of them meet into the same compounds. The current COVID-19 pandemic motivated us to computationally screen and evaluate our library of previously-synthesized 2-(3,4,5-trihydroxyphenyl)-1,3,4-oxadiazoles against the major SARS-CoV-2 protein targets. Read More

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Spin correlations and spin-density wave phase in a finite-temperature quasi-one-dimensional electron gas.

J Phys Condens Matter 2021 Apr 19. Epub 2021 Apr 19.

Physics, Kurukshetra University Faculty of Science, Department of Physics, Kurukshetra University Kurukshetra, Haryana, INDIA, Kurukshetra, Haryana, 136119, INDIA.

In this paper, we theoretically investigate the effect of temperature on spin correlations in an unpolarized quasi-one-dimensional electron gas (Q1DEG). The correlations are treated dynamically within quantum version of the self-consistent mean-field approach of Singwi {\it et al}. Numerical results for the $\uparrow\uparrow$ and $\uparrow\downarrow$ components of static structure factor and pair-correlation function, and the wave vector dependent static spin and charge susceptibilities are presented over a wide range of temperature $T$ and electron coupling $r_s$. Read More

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Design for Systems-Based Metabolic Engineering for the Bioconversion of Valuable Compounds From Industrial By-Products.

Front Genet 2021 26;12:633073. Epub 2021 Mar 26.

Grupo de Diseño de Productos y Procesos, Department of Chemical and Food Engineering, Universidad de los Andes, Bogotá, Colombia.

Selecting appropriate metabolic engineering targets to build efficient cell factories maximizing the bioconversion of industrial by-products to valuable compounds taking into account time restrictions is a significant challenge in industrial biotechnology. Microbial metabolism engineering following a rational design has been widely studied. However, it is a cost-, time-, and laborious-intensive process because of the cell network complexity; thus, it is important to use tools that allow predicting gene deletions. Read More

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Topological plasmonic waveguides in triharmonic metal gratings.

J Phys Condens Matter 2021 Apr 14. Epub 2021 Apr 14.

School of Physics and Astronomy, University of Manchester Institute of Science and Technology, Schuster Building, Brunswick Street, Manchester, M13 9TX, UNITED KINGDOM OF GREAT BRITAIN AND NORTHERN IRELAND.

We study topological surface-plasmon-polaritons at optical frequencies in tri-harmonic diffraction gratings formed at a metal-dielectric interface. The latter are shown to well approximate a bipartite Kronig-Penney model. Topologically protected localised modes are then predicted to occur at the edges of the grating and at defects formed by the combination of two mirror antisymmetric corrugations, whose bulk invariant is a step-wise varying Zak phase in both cases. Read More

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Correlation between Second Ionization Potential and Nonlinear Optical Properties of Bivalent Transition-Metal Complexes: A Quantum Chemical Study.

Inorg Chem 2021 May 12;60(9):6616-6632. Epub 2021 Apr 12.

Université de Lyon, Université Claude Bernard Lyon 1, CNRS UMR 5280, Institut des Sciences Analytiques, 69622 Villeurbanne Cedex, France.

Discovering new materials with excellent nonlinear optical responses has recently become a very interesting research topic in the different domains of materials science. Currently, density functional theory (DFT) has been shown to be a powerful tool in the explanation and prediction of the performance of novel nonlinear optical (NLO) materials. Quantum chemical calculations using DFT/TD-DFT with the B3LYP exchange-correlation functional are reported to study the NLO properties of 26 bivalent transition-metal (TM) complexed by six acyclic hexadentate ligands providing pyridyl/pyrazine-amide-thioether/ether coordination and differing by the nature of the methylene dichalcogenate spacer between the rings. Read More

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The draft genome of the specialist flea beetle Altica viridicyanea (Coleoptera: Chrysomelidae).

BMC Genomics 2021 Apr 7;22(1):243. Epub 2021 Apr 7.

Institute of Zoology, Chinese Academy of Sciences, Beijing, 100101, China.

Background: Altica (Coleoptera: Chrysomelidae) is a highly diverse and taxonomically challenging flea beetle genus that has been used to address questions related to host plant specialization, reproductive isolation, and ecological speciation. To further evolutionary studies in this interesting group, here we present a draft genome of a representative specialist, Altica viridicyanea, the first Alticinae genome reported thus far.

Results: The genome is 864. Read More

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DeepDigest: Prediction of Protein Proteolytic Digestion with Deep Learning.

Anal Chem 2021 04 7;93(15):6094-6103. Epub 2021 Apr 7.

CEMS, NCMIS, RCSDS, Academy of Mathematics and Systems Science, Chinese Academy of Sciences, Beijing 100190, P. R. China.

Proteolytic digestion of proteins by one or more proteases is a key step in shotgun proteomics, in which the proteolytic products, i.e., peptides, are taken as the surrogates of their parent proteins for further qualitative or quantitative analysis. Read More

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Identification of sex differentiation-related microRNA and long non-coding RNA in Takifugu rubripes gonads.

Sci Rep 2021 Apr 2;11(1):7459. Epub 2021 Apr 2.

Dalian Ocean University, Dalian, 116023, Liaoning, China.

Although sex determination and differentiation are key developmental processes in animals, the involvement of non-coding RNA in the regulation of this process is still not clarified. The tiger pufferfish (Takifugu rubripes) is one of the most economically important marine cultured species in Asia, but analyses of miRNA and long non-coding RNA (lncRNA) at early sex differentiation stages have not been conducted yet. In our study, high-throughput sequencing technology was used to sequence transcriptome libraries from undifferentiated gonads of T. Read More

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The 2-D Cluster Variation Method: Topography Illustrations and Their Enthalpy Parameter Correlations.

Alianna J Maren

Entropy (Basel) 2021 Mar 8;23(3). Epub 2021 Mar 8.

Data Science Faculty, Northwestern University School of Professional Studies, Evanston, IL 60208, USA.

One of the biggest challenges in characterizing 2-D image topographies is finding a low-dimensional parameter set that can succinctly describe, not so much image patterns themselves, but the nature of these patterns. The 2-D cluster variation method (CVM), introduced by Kikuchi in 1951, can characterize very local image pattern distributions using configuration variables, identifying nearest-neighbor, next-nearest-neighbor, and triplet configurations. Using the 2-D CVM, we can characterize 2-D topographies using just two parameters; the activation enthalpy (ε0) and the interaction enthalpy (ε1). Read More

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Muscle allele-specific expression QTLs may affect meat quality traits in Bos indicus.

Sci Rep 2021 Apr 1;11(1):7321. Epub 2021 Apr 1.

Embrapa Pecuária Sudeste, P. O. Box 339, São Carlos, SP, 13564-230, Brazil.

Single nucleotide polymorphisms (SNPs) located in transcript sequences showing allele-specific expression (ASE SNPs) were previously identified in the Longissimus thoracis muscle of a Nelore (Bos indicus) population consisting of 190 steers. Given that the allele-specific expression pattern may result from cis-regulatory SNPs, called allele-specific expression quantitative trait loci (aseQTLs), in this study, we searched for aseQTLs in a window of 1 Mb upstream and downstream from each ASE SNP. After this initial analysis, aiming to investigate variants with a potential regulatory role, we further screened our aseQTL data for sequence similarity with transcription factor binding sites and microRNA (miRNA) binding sites. Read More

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Independent Validation of a Comprehensive Machine Learning Approach Predicting Survival After Radiotherapy for Bone Metastases.

Anticancer Res 2021 Mar;41(3):1471-1474

Department of Oncology and Palliative Medicine, Nordland Hospital, Bodø, Norway.

Background/aim: The aim of this study was to analyze the survival predictions obtained from a web platform allowing for computation of the so-called Bone Metastases Ensemble Trees for Survival (BMETS). This prediction model is based on a machine learning approach and considers 27 prognostic covariates.

Patients And Methods: This was a retrospective single-institution analysis of 326 patients, managed with palliative radiotherapy for bone metastases. Read More

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Role of high-dose exposure in transmission hot zones as a driver of SARS-CoV-2 dynamics.

J R Soc Interface 2021 03 31;18(176):20200916. Epub 2021 Mar 31.

Department of Microbiology and Immunology and Baker Institute, Cornell University College of Veterinary Medicine, Cornell University, Ithaca, NY 14853, USA.

Epidemiological data about SARS-CoV-2 spread indicate that the virus is not transmitted uniformly in the population. The transmission tends to be more effective in select settings that involve exposure to relatively high viral dose, such as in crowded indoor settings, assisted living facilities, prisons or food processing plants. To explore the effect on infection dynamics, we describe a new mathematical model where transmission can occur (i) in the community at large, characterized by low-dose exposure and mostly mild disease, and (ii) in so-called transmission hot zones, characterized by high-dose exposure that can be associated with more severe disease. Read More

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Prediction and Validation of a Druggable Site on Virulence Factor of Drug Resistant Burkholderia cenocepacia*.

Chemistry 2021 Mar 26. Epub 2021 Mar 26.

Universita' degli Studi di Milano, Dipartimento di Chimica, via Golgi 19, I-20133, Milano, Italy.

Burkholderia cenocepacia is an opportunistic Gram-negative bacterium that causes infections in patients suffering from chronic granulomatous diseases and cystic fibrosis. It displays significant morbidity and mortality due to extreme resistance to almost all clinically useful antibiotics. The bacterial lectin BC2L-C expressed in B. Read More

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Computational Design of gRNAs Targeting Genetic Variants Across HIV-1 Subtypes for CRISPR-Mediated Antiviral Therapy.

Front Cell Infect Microbiol 2021 9;11:593077. Epub 2021 Mar 9.

Department of Microbiology and Immunology, Drexel University College of Medicine, Philadelphia, PA, United States.

Clustered regularly interspaced short palindromic repeats (CRISPR)-based HIV-1 genome editing has shown promising outcomes in and viral infection models. However, existing HIV-1 sequence variants have been shown to reduce CRISPR-mediated efficiency and induce viral escape. Two metrics, global patient coverage and global subtype coverage, were used to identify guide RNA (gRNA) sequences that account for this viral diversity from the perspectives of cross-patient and cross-subtype gRNA design, respectively. Read More

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Biogeography of the West Indies: A complex scenario for species radiations in terrestrial and aquatic habitats.

Ecol Evol 2021 Mar 10;11(6):2416-2430. Epub 2021 Feb 10.

Department of Biology University of Oklahoma Norman OK USA.

Studies of the biogeography of the West Indies are numerous but not all taxonomic groups have received the same attention. Many of the contributions to this field have historically focused on terrestrial vertebrates from a perspective closely linked to the classical theory of island biogeography. However, some recent works have questioned whether some of the assumptions of this theory are too simplistic. Read More

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Hyperlocal Variation in Soil Iron and the Rhizosphere Bacterial Community Determines Dollar Spot Development in Amenity Turfgrass.

Appl Environ Microbiol 2021 Apr 27;87(10). Epub 2021 Apr 27.

Department of Plant Pathology, University of Wisconsin-Madison, Madison, Wisconsin, USA.

Dollar spot, caused by the fungal pathogen spp., is an economically important foliar disease of amenity turfgrass in temperate climates worldwide. This disease often occurs in a highly variable manner, even on a local scale with relatively uniform environmental conditions. Read More

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Oviductal fluid counterbalances the negative effect of high temperature on sperm in an ectotherm model.

Biol Open 2021 Apr 15;10(4). Epub 2021 Apr 15.

Universidad Nacional de Córdoba, Facultad de Ciencias Exactas Físicas y Naturales. Laboratorio de Biología del Comportamiento, X5000 Córdoba, Argentina.

Global warming is affecting biodiversity; however, the extent to which animal reproductive processes respond to predicted temperature increments remains largely unexplored. The thermal environment has a pronounced impact on metabolic rates of ectotherms; therefore, an interesting question to assess is whether temperature increase might affect specific reproductive mechanisms like sperm performance in ectotherms. Moreover, in many species, oviductal fluid (OF) is known to regulate and maintain sperm quality; however, the role of OF in relation to the effects of high temperature on sperm remains unclear. Read More

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Pressure-induced Na-Au compounds with novel structural units and unique charge transfer.

Phys Chem Chem Phys 2021 Mar 16;23(11):6455-6461. Epub 2021 Mar 16.

State Key Laboratory of Metastable Materials Science & Technology and Key Laboratory for Microstructural Material Physics of Hebei Province, School of Science, Yanshan University, Qinhuangdao 066004, China.

The exploration of novel intermetallic compounds is of great significance for basic research and practical application. Considering the interesting and diverse attributes of Na and Au, their large electronegative difference, and the unresolved high-pressure Na-Au structures, first-principles swarm-intelligence structural search calculations are employed to explore the potential Na-Au compounds at high pressures. Besides reproducing the known Na-Au compounds, eleven new phases are disclosed, exhibiting several unprecedented Au atomic arrangements, such as rectangular ladder, layer formed by edge-sharing squares, hexahedron framework, and diamond-like skeleton, enriching the understanding of Au chemistry. Read More

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Bipolar membrane reverse electrodialysis for the sustainable recovery of energy from pH gradients of industrial wastewater: Performance prediction by a validated process model.

J Environ Manage 2021 Jun 13;287:112319. Epub 2021 Mar 13.

Dipartimento di Ingegneria, Università Degli Studi di Palermo, Viale Delle Scienze Ed. 6, 90128, Palermo, Italy. Electronic address:

The theoretical energy density extractable from acidic and alkaline solutions is higher than 20 kWh m of single solution when mixing 1 M concentrated streams. Therefore, acidic and alkaline industrial wastewater have a huge potential for the recovery of energy. To this purpose, bipolar membrane reverse electrodialysis (BMRED) is an interesting, yet poorly studied technology for the conversion of the mixing entropy of solutions at different pH into electricity. Read More

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Computational Modeling Predicts the Stability of Both Pd and Pd Ion-Exchanged into H-CHA.

J Mater Chem A Mater 2021 Jan 28;9(4):2161-2174. Epub 2020 Dec 28.

Department of Chemical and Biomolecular Engineering, University of California, Berkeley, CA 94720, USA.

Passive NO adsorbers (PNA) using Pd/zeolites have emerged as a promising solution for the reduction of cold-start emissions from vehicle exhaust. However, the nature of the active sites and the mechanisms underlying NO adsorption in Pd/zeolites remain a subject of ongoing investigation. In this study, we employ quantum chemical simulations to investigate the structure of Pd species in cation-exchange sites at isolated Al and Al pairs in the 6-ring and 8-ring of the CHA framework, before the introduction of NO. Read More

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January 2021

Effect of continuous and multi-phasic current profiles on the iontophoretic transport of pramipexole, rasagiline and huperzine A: Depicting temporal variation and biodistribution in the skin.

Int J Pharm 2021 Apr 4;599:120445. Epub 2021 Mar 4.

School of Pharmaceutical Sciences, University of Geneva, CMU, 1 rue Michel Servet, 1211 Geneva, Switzerland; Institute of Pharmaceutical Sciences of Western Switzerland, University of Geneva, CMU - 1 Rue Michel Servet, 1211 Geneva, Switzerland. Electronic address:

Transdermal iontophoresis is an interesting option for the non-invasive controlled delivery of therapeutic agents to treat neurodegenerative diseases. The current profile controls drug delivery kinetics and enables complex drug input profiles to be obtained. The aim of this study was to investigate the temporal variation in transport of pramipexole (PRA), rasagiline (RAS) and huperzine A (HUP) using continuous and multi-phasic current profiles by measuring cumulative permeation, transdermal flux and drug retention in the skin upon modulation of the applied current profile during a single experiment in vitro. Read More

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The pyruvate:ferredoxin oxidoreductase of the thermophilic acetogen, Thermoanaerobacter kivui.

FEBS Open Bio 2021 May 4;11(5):1332-1342. Epub 2021 Apr 4.

Department of Molecular Microbiology & Bioenergetics, Institute of Molecular Biosciences, Johann Wolfgang Goethe University, Frankfurt am Main, Germany.

Pyruvate:ferredoxin oxidoreductase (PFOR) is a key enzyme in bacterial anaerobic metabolism. Since a low-potential ferredoxin (Fd ) is used as electron carrier, PFOR allows for hydrogen evolution during heterotrophic growth as well as pyruvate synthesis during lithoautotrophic growth. The thermophilic acetogenic model bacterium Thermoanaerobacter kivui can use both modes of lifestyle, but the nature of the PFOR in this organism was previously unestablished. Read More

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