<p>Shiv Nadar University is a comprehensive, multidisciplinary, research-focused, and student-centric University offering a full range of academic programs at the undergraduate, postgraduate and doctoral level. With state-of-the-art infrastructure, the University comprises of academic wings, sophisticated labs, international standard sports facilities, amphitheaters, auditorium, conference rooms and smart classrooms. The University&rsquo;s goal is to become internationally recognized for the quality of its research and creative endeavors and their applicability to improving quality of life, generating new insights and expanding the boundaries of human knowledge creativity. Committed to excellence in teaching, research and service, the University aims to serve the higher education needs of India and the world beyond.</p>

Shiv Nadar University

(SoNS) School of Natural Sciences

Although multifunctional upconversion imaging probes have recently attracted considerable interest in biomedical research, there are currently few methods for stabilizing these luminescent nanoprobes with oligonucleotides in biological systems. Herein, a method to robustly disperse upconversion nanoprobes in physiological buffers based on rational design and synthesis of nanoconjugates comprising hairpin-DNA-modified gold nanoparticles is presented. This approach imparts the upconversion nanoprobes with excellent biocompatibility and circumvents the problem of particle agglomeration. By combining single-band anti-Stokes near-infrared emission and the photothermal effect mediated by the coupling of gold to upconversion nanoparticles, a simple, versatile nanoparticulate system for simultaneous deep-tissue imaging and drug molecule release in vivo is demonstrated. © 2017 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

World University root node

Chemistry

Advanced Materials

Gold and Hairpin DNA Functionalization of Upconversion Nanocrystals for Imaging and In Vivo Drug Delivery

Physics

Verhandlungen der Deutschen Physikalischen Gesellschaft

Quantum spin liquid ground state in Ba3InIr2O9. A combined NMR and $\mu$SR study

Safe and high-capacity cathode materials are a long quest for commercial lithium-ion battery development. Among various searched cathode materials, Li2FeSiO4 has taken the attention due to optimal working voltage, high elemental abundance, and low toxicity. However, as per our understanding and observation, the electrochemical performance of this material is significantly limited by the intrinsic low electronic conductivity and slow lithium-ion diffusion, which limits the practical capacity (a theoretical value of ∼330 mAh g-1). In this report, using first-principles density functional theory based approach, we demonstrate that chlorine doping on oxygen site can enhance the electronic conductivity of the electrode and concurrently improve the electrochemical performance. Experimentally, X-ray diffraction, X-ray photoelectron spectroscopy, and field-emission gun scanning electron microscopy elemental mapping confirms Cl doping in Li2-xFeSiO4-xClx/C (x ≤ 0.1), while electrochemical cycling performance demonstrated improved performance. The theoretical and experimental studies collectively predict that, via Cl doping, the lithium deinsertion voltage associated with the Fe2+/Fe3+ and Fe3+/Fe4+ redox couples can be reduced and electronic conductivity can be enhanced, which opens up the possibility of utilization of silicate-based cathode with carbonate-based commercial electrolyte. In view of potential and electronic conductivity benefits, our results indicate that Cl doping can be a promising low-cost method to improve the electrochemical performance of silicate-based cathode materials. © 2017 American Chemical Society.

ACS Applied Materials and Interfaces

Impact of Cl Doping on Electrochemical Performance in Orthosilicate (Li2FeSiO4): A Density Functional Theory Supported Experimental Approach

α-glucosidase is an essential enzyme located at the brush border of intestines. It is an important therapeutic target for type II diabetes. Herein we have designed a library of novel α-arylketones as inhibitors of α-glucosidase (yeast origin) via scaffold hopping and bioisosteric modification of known inhibitors of α-glucosidase. The design was validated through molecular docking that revealed strong binding interactions of the newly designed compounds against α-glucosidase. A library comprising of 15 compounds was synthesized in a combinatorial fashion, where the advanced amide intermediates were accessed through "shot gun" synthesis. The final compounds were characterized by 1H, 13C-NMR and with high resolution mass spectroscopy. In vitro screening of the compounds against yeast α-glucosidase revealed substantial inhibition with IC50s in the range of 4-10 μM (the standard drug acarbose inhibits α-glucosidase with an IC50 of 9.95 μM). Reaction kinetics suggested mixed type inhibition. Finally, in vivo studies of the most active compound 3c against Streptozotocin induced male albino Wistar rats revealed that its administration in the rats for about 4 weeks lead to a highly significant (P &lt; 0.001) decrease in the fasting blood glucose (FBG) compared to the untreated diabetic rats. Moreover, lower dose of 3c had better control over FBG in contrast to high-dose. © 2017 The Author(s).

Fulltext

Scientific Reports

A novel library of -arylketones as potential inhibitors of α-glucosidase: Their design, synthesis, in vitro and in vivo studies

Two different scoring functions, Hirshfeld fingerprint-based scoring (HFBS) and molecular operating environment (MOE), and the kernel energy method (KEM) along with counterpoise (CP)-corrected approach were used to estimate the binding energies of protein–ligand complexes and tested against a series of inhibitors of human aldose reductase enzyme. The new scoring function, HFBS, is based on Hirshfeld fingerprints, which are 2D histogram plots of the distances from the molecular Hirshfeld surface to the nearest atomic nuclei inside versus outside the surface and are highly sensitive to the immediate environment of the molecule. The Hirshfeld surface plotted over the ligand molecule helped to visualize the contacts with the active site residues and solvents, which were then taken into account for interaction energy calculations. Application of KEM-assisted CP-corrected approach facilitated an efficient way of calculating interaction energies in protein complex systems. Interaction energies calculated using MP2/6-31G(d) level of theory allowed us to rank the ligands by potency. We find that both the KEM-assisted CP-corrected interaction energies and the scoring functions used here predict comparable rankings for the strength of binding of the series of ligands as docked to the active site of the protein, which are also in good agreement with the experimental binding affinities in this case. © 2017, Springer Science+Business Media, LLC.

Structural Chemistry

Exploring potent ligand for proteins: insights from knowledge-based scoring functions and molecular interaction energies

Microwave plasma treatment of single wall carbon nanotube (SWNT) films called bucky papers (BPs) resulted in changes in the relative proportion of different chiralities of SWNTs present in the BP and the production of vertical microstructures on the surface of BP. The plasma was created using H2 gas mixed with Ar or CH4, at a temperature of 900 °C and a pressure of 70 Torr. Radial breathing mode spectra of the BPs revealed that the preferential sputtering by plasma is not with respect to the diameter or the metallic nature of SWNTs. We propose that the lengths of SWNTs influence how they interact with plasma. Longer tubes will have higher dielectric constants and hence will be polarized more strongly by the electric field of the plasma sheath. This in turn results in greater ion bombardment and sputtering. Finite element method was used to find the strengths of the induced electric fields on model SWNT surfaces. Microscopy, Raman, and X-ray photoelectron spectroscopy were used to study the effect of plasma on the crystallinity of the surviving SWNTs. Structural integrity of SWNTs was preserved after the plasma treatment. © 2017 Author(s).

Journal of Applied Physics

Structural and compositional changes in single wall carbon nanotube ensemble upon exposure to microwave plasma

It is a long-standing mechanistic consensus that the mutation of the proton-shuttle mediator Threonine (T) in Cytochrome P450 enzymes severs the water channel and thereby quenches the formation of the active species: the high-valent iron(iv)-oxo porphyrin π-cation radical species, compound I (Cpd I). Using MD simulations and hybrid QM/MM calculations of P450BM3 we demonstrate that this is not the case. Thus, while the original water channel is disrupted in the T268A mutant of the enzyme, a new channel is formed that generates Cpd I. With this new understanding, we address the puzzling regiochemical and kinetic-isotope effect (KIE) results (Volz et al., J. Am. Chem. Soc., 2002, 124, 9724-9725) on the sulfoxidation and N-dealkylation of dimethyl-(4-methylsulfanyl-phenyl)-amine by wild type (WT) P450BM3 and its T268A vs. F87A mutants. We show that the observed variable ratio of S/Me oxidation for these enzymes, vis-à-vis the constant KIE, originates from Cpd I being the sole oxidant. Thus, while the conserved KIE probes the conserved nature of the transition state, the variable regiochemical S/Me ratio reflects the active-site reorganization in the mutants: the shifted location of the new water channel in T268A tightens the binding of the S-end by Cpd I and increases the S/Me ratio, whereas the absence of π-interaction with the S-end in F87A creates a looser binding that lowers the S/Me ratio. Our results match the experimental findings. As such, this study sheds light on puzzling experimental results, and may shift a central paradigm in P450 research. The broader implication on enzymatic research is that a single-site mutation is not a localised alteration but one that may lead to a profound change in the active site, sufficiently so as to change the chemoselectivity of catalyzed reactions. © 2017 The Royal Society of Chemistry.

Chemical Science

MD simulations and QM/MM calculations show that single-site mutations of cytochrome P450BM3 alter the active site's complexity and the chemoselectivity of oxidation without changing the active species

We study the CP-violating phase of the quark sector on T2/ZN (N = 2, 3, 4, 6) with non-vanishing magnetic fluxes, where properties of possible origins of the CP violation are investigated minutely. In this system, a non-vanishing value is mandatory in the real part of the complex modulus parameter τ of the two-dimensional torus in order to explain the CP violation in the quark sector. On T2 without orbifolding, underlying discrete flavor symmetries severely restrict the form of Yukawa couplings and it is very difficult to reproduce the observed pattern in the quark sector including the CP-violating phase δCP. When multiple Higgs doublets emerge on T2/Z2, the mass matrices of the zero-mode fermions can be written in the Gaussian textures by choosing appropriate configurations of vacuum expectation values of the Higgs fields. When such Gaussian textures of mass matrices are realized, we show that all of the quark profiles, which are mass hierarchies among the quarks, quark mixing angles, and δCP can be simultaneously realized. © 2017, The Author(s).

Journal of High Energy Physics

CP-violating phase on magnetized toroidal orbifolds

We study a class of models in which the Higgs pair production is enhanced at hadron colliders by an extra neutral scalar. The scalar particle is produced by the gluon fusion via a loop of new colored particles, and decays into di-Higgs through its mixing with the Standard Model Higgs. Such a colored particle can be the top/bottom partner, such as in the dilaton model, or a colored scalar which can be triplet, sextet, octet, etc., called leptoquark, diquark, coloron, etc., respectively. We examine the experimental constraints from the latest Large Hadron Collider (LHC) data, and discuss the future prospects of the LHC and the Future Circular Collider up to 100 TeV. We also point out that the 2.4σ excess in the bb¯ γγ final state reported by the ATLAS experiment can be interpreted as the resonance of the neutral scalar at 300 GeV. © 2017, The Author(s).

European Physical Journal C

Di-Higgs enhancement by neutral scalar as probe of new colored sector

We investigate a 6D Dirac fermion on a rectangle. It is found that the 4D spectrum is governed by N = 2 supersymmetric quantum mechanics. Then we demonstrate that the supersymmetry is very useful for classifying all the allowed boundary conditions and to expand the 6D Dirac field in Kaluza-Klein modes. A striking feature of the model is that even though the 6D Dirac fermion has non-vanishing bulk mass, the 4D mass spectrum can contain degenerate massless chiral fermions, which may provide a hint to solve the problem of the generation of quarks and leptons. It is pointed out that zero-energy solutions are not affected by the presence of the boundaries, while the boundary conditions work well for determining the positive-energy solutions. We also provide a brief discussion on possible boundary conditions in the general case, especially those on polygons. © The Author(s) 2017.