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Shiv Nadar University

(SoNS) School of Natural Sciences

The mechanisms, extent, and rate of K-storage in graphenic and graphitic carbons, as direct comparisons with Li-storage in the same structures/materials, in terms of the effects of dimensional scale and presence of surface and exposed edge sites have been brought to the fore via DFT-based simulations, duly complemented and supplemented by experimental studies. The simulation indicates feasibilities toward K-storage on single-layer graphene (SLG) at a concentration greater than that in graphite (i.e., beyond KC8), the formation of more than one layer of K on SLG, and K-storage on both the surfaces of SLG, unlike that for Li-storage. Simulations done with graphene nanoribbons (GNRs) indicate that K can get hosted on the graphene surfaces and at the exposed "stepped" edges, in addition to the "classical" K-intercalation in-between the constituent graphene layers. Accordingly, the computation studies indicate considerably enhanced K-storage "specific capacity" of GNR, as compared to bulk graphite, with the capacity decreasing with the increase in number of graphene layers. Electrochemical potassiation/depotassiation of well-ordered fairly pristine few layers graphene films (FLG; ∼6-7 layers) confirms the simultaneous occurrences of bulk (i.e., K-intercalation) and surface storage of K, resulting in reversible K-storage capacity being greater than that of thicker bulk graphite films by a factor of ∼2.5. This is in agreement with the predictions from DFT. However, this increment is less compared to that for Li-storage, again in accordance with the DFT results. Our measurements indicate lower diffusivity of K, as compared to Li, in the same graphitic structure by an order of magnitude. Accordingly, the rate capability of K-storage in graphite has been found to be considerably inferior to Li-storage, which renders the reduction in dimensional scale even more important in the case of K-storage, as observed here with FLG. © 2019 American Chemical Society.

World University root node

Physics

ACS Nano

Enhanced and faster potassium storage in graphene with respect to graphite: A comparative study with lithium storage

Synthetic organic molecules, which can selectively convert excess intracellular copper (Cu) ions to nanozymes with an ability to protect cells from oxidative stress, are highly significant in developing therapeutic agents against Cu-related disorder like Wilson's disease. Here, we report 1,3-bis(2-hydroxyethyl)-1H-benzoimidazole-2-selenone (1), which shows a remarkable ability to remove Cu ion from glutathione, a major cytosolic Cu-binding ligand, and thereafter converts it into copper selenide (CuSe) nanozyme that exhibits remarkable glutathione peroxidase-like activity, at cellular level of H 2 O 2 concentration, with excellent cytoprotective effect against oxidative stress in hepatocyte. Cu-driven deselenization of 1, under physiologically relevant conditions, occurred in two steps. The activation of C=Se bond by metal ion is the crucial first step, followed by cleavage of the metal-activated C=Se bond, initiated by the OH group of N-(CH 2 ) 2 OH substituent through neighboring group participation (deselenization step), resulted in the controlled synthesis of various types of Cu 2-x Se nanocrystals (NCs) (nanodisks, nanocubes, and nanosheets) and tetragonal Cu 3 Se 2 NCs, depending upon the oxidation state of the Cu ion used to activate the C=Se bond. Deselenization of 1 is highly metal-selective. Except Cu, other essential metal ions, including Mn 2+ , Fe 2+ , Co 2+ , Ni 2+ , or Zn 2+ , failed to produce metal selenide under identical reaction conditions. Moreover, no significant change in the expression level of Cu-metabolism-related genes, including metallothioneines MT1A, is observed in liver cells co-treated with Cu and 1, as opposed to the large increase in the concentrations of these genes observed in cells treated with Cu alone, suggesting the participation of 1 in Cu homeostasis in hepatocyte. © 2019 American Chemical Society.

Life Sciences

ACS Applied Materials and Interfaces

Copper-Driven Deselenization: A Strategy for Selective Conversion of Copper Ion to Nanozyme and Its Implication for Copper-Related Disorders

Tropical Calcific Pancreatitis (TCP) is a neglected juvenile form of chronic nonalcoholic pancreatitis. Cathepsin B (CTSB), a lysosomal protease involved in the cellular degradation process, has recently been studied as a potential candidate gene in the pathogenesis of TCP. According to the Cathepsin B hypothesis, mutated CTSB can lead to premature intracellular activation of trypsinogen, a key regulatory mechanism in pancreatitis. So far, CTSB mutations have been studied in pancreatitis and neurode-generative disorders, but little is known about the structural and functional effect of variants in CTSB. In this study, we investigated the effect of single nucleotide variants (SNVs) specifically associated with TCP, using molecular dynamics and simulation algorithms. There were two non-synonymous variants (L26V and S53G) of CTSB, located in the propeptide region. We tried to predict the effect of these variants on structure and function using multiple algorithms: SIFT, Polyphen2, PANTHER, SDM sever, i-Mutant2.0 suite, mCSM algorithm, and Vadar. Further, using databases like miRdbSNP, PolymiRTS, and miRNASNP, two SNPs in the 30UTR region were predicted to affect the miRNA binding sites. Structural mutated models of nsSNP mutants (L26V and S53G) were prepared by MODELLER v9.15 and evaluated using TM-Align, Verify 3D, ProSA and Ramachandran plot. The 3D mutated structures were simulated using GROMACS 5.0 to predict the impact of these SNPs on protein stability. The results from in silico analysis and molecular dynamics simulations suggested that these variants in the propeptide region of Cathepsin B could lead to structural and functional changes in the protein and thus could be pathogenic. Hence, the structural and functional analysis results have given interim conclusions that these variants can have a deleterious effect in TCP pathogenesis, either uniquely or in combination with other mutations. Thus, it could be extrapolated that Cathepsin B gene can be screened in samples from all TCP patients in future, to decipher the distribution of variants in patients. Copyright 2019 Singh et al.

Fulltext

PeerJ

Structural, functional and molecular dynamics analysis of cathepsin B gene SNPs associated with tropical calcific pancreatitis, a rare disease of tropics

Malaria, one of the most severe global diseases, infects nearly 300 million people causing death of about a million population annually. Herein we have reported design, synthesis and biological evaluation of potent antimalarial compounds that target melatonin hormone as a potential pathway for the inhibition of the parasite proliferation. The molecular design is based on melatonin and indole based synthetic and natural antimalarial agents. The library of compounds was accessed via an iodine catalyzed one pot organocatalytic ring opening of 1-aryltetrahydro-β-carbolines followed by in situ imination of the resulting C2-aroyl intermediates. Inhibition of parasite growth progression (3D7 and chloroquine resistant RKL9 strain) in the presence of the tested compounds indicated that few of the compounds substantially inhibited the parasite survival and the most potent compound 2j blocked the parasite growth at the trophozoite stage. Compound 2j also disrupted the melatonin induced synchronization of the parasite culture in vitro. The active compounds were screened against melatonin receptor MT1 to demonstrate substantial binding. © 2019 Elsevier Masson SAS

Chemistry

European Journal of Medicinal Chemistry

Indole based antimalarial compounds targeting the melatonin pathway: Their design, synthesis and biological evaluation

Novel experimental and sequencing techniques have led to an exponential explosion and spiraling of data in viral genomics. To analyse such data, rapidly gain information, and transform this information to knowledge, interdisciplinary approaches involving several different types of expertise are necessary. Machine learning has been in the forefront of providing models with increasing accuracy due to development of newer paradigms with strong fundamental bases. Support Vector Machines (SVM) is one such robust tool, based rigorously on statistical learning theory. SVM provides very high quality and robust solutions to classification and regression problems. Several studies in virology employ high performance tools including SVM for identification of potentially important gene and protein functions. This is mainly due to the highly beneficial aspects of SVM. In this chapter we briefly provide lucid and easy to understand details of SVM algorithms along with applications in virology. © Springer Nature Switzerland AG 2019. All rights reserved.

Global Virology III: Virology in the 21st Century

Application of support vector machines in viral biology

Benchmark scenarios for LRSUSY dark matter studies

Full control over the selectivity of carbon-carbon double-bond migrations would enable access to stereochemically defined olefins that are central to the pharmaceutical, food, fragrance, materials and petrochemical arenas. The vast majority of double-bond migrations investigated over the past 60 years capitalize on precious-metal hydrides that are frequently associated with reversible equilibria, hydrogen scrambling, incomplete E/Z stereoselection and/or high cost. Here, we report a fundamentally different, radical-based approach.We showcase a nonprecious, reductant-free and atom-economical nickel (Ni)(I)-catalyzed intramolecular 1,3-hydrogen atom relocation to yield E-olefins within 3 hours at room temperature. Remote installations of E-olefins over extended distances are also demonstrated.

Science

E-Olefins through intramolecular radical relocation

In this work, layered perovskite SBN was investigated in a new-doped form for hole as well as electron transport layer (HTL/ETL) in perovskite solar cells. This work was targeted to determine utility of bismuth layer SBN materials as an active layer in hybrid perovskite solar cells. Thoroughly hard ball-milled compositions Sr1−xSnxBi1.95La0.05Nb2O9 (x = 0.0, 0.01, 0.03, 0.05, 0.1 and 0.2) were prepared by microwave synthesis to obtain fine (~ 10–60 nm) mesoporous particle network of atomic level substitutions. Microwave synthesis was crucial in modifying dielectric, semiconducting and optical characteristics of prepared SBN materials. The optical energy band gap and hall resistivity decreased in continuous manner on tin doping. The role of metallic tin as dopant in sharpening redox peaks and decreasing capacitive reactance of grain boundaries was investigated in detail using cyclic voltammetry and impedance spectroscopy respectively. The tin being more polar covalent than strontium augmented dielectric response too. © 2019, Springer Science+Business Media, LLC, part of Springer Nature.

Journal of Materials Science: Materials in Electronics

Hole/electron transport layers in tin-doped SBLN nano materials for hybrid solar cell applications

In pre-clinical models, co-existence of Human Epidermal Growth Factor Receptor-2 (HER2)-amplification and PI3K catalytic subunit (PIK3CA) mutations results in aggressive, anti-HER2 therapy-resistant breast tumors. This is not always reflected in clinical setting. We speculated that the complex interaction between the HER2 and PIK3CA oncogenes is responsible for such inconsistency. We performed series of biochemical, molecular and cellular assays on genetically engineered isogenic mammary epithelial cell lines and breast cancer cells expressing both oncogenes. In vitro observations were validated in xenografts models. We showed that H1047R, one of the most common PIK3CA mutations, is responsible for endowing a senescence-like state in mammary epithelial cells overexpressing HER2. Instead of imposing a permanent growth arrest characteristic of oncogene-induced senescence, the proteome secreted by the mutant cells promotes stem cell enrichment, angiogenesis, epithelial-to-mesenchymal transition, altered immune surveillance and acute vulnerability toward HSP90 inhibition. We inferred that the pleiotropism, as observed here, conferred by the mutated oncogene, depending on the host microenvironment, contributes to conflicting pre-clinical and clinical characteristics of HER2+, mutated PIK3CA-bearing tumor cells. We also came up with a plausible model for evolution of breast tumors from mammary epithelial cells harboring these two molecular lesions. © 2019 The Author(s). Published by Oxford University Press. All rights reserved.

Carcinogenesis

The H1047R PIK3CA oncogene induces a senescence-like state, pleiotropy and acute HSP90 dependency in HER2+ mammary epithelial cells

Bit error rate (BER) and channel capacity are two important metrics to assess the performance of free-space optical communication (FSOC) systems. Due to the fading of the optical signal owing to the atmospheric effects, these two quantities behave as random variables. Most of the studies in this direction have focused on the calculation of only the average of these quantities. However, since the complete information about a random variable is encoded in its distribution, it is more informative to examine the latter itself. In this work, the authors derive exact probability density function (PDF) expressions for the BER and the channel capacity for an arbitrary irradiance model. In particular, they investigate these exact results for log-normal, gamma-gamma, and K distributions. For the BER analysis, they focus on the binary phase shift keying and quadrature phase shift keying modulation schemes. The authors' analytical reults are found to be in conformity with Monte Carlo simulations. The exact PDFs of the BER and the channel capacity reveal that there are several instances when the average is unable to capture the actual behaviour of these quantities, and therefore one must be careful in drawing conclusions based on the first moment only. © The Institution of Engineering and Technology 2019