<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

We report the synthesis of Ca-doped Mg–Zn ferrite Mg0.4Zn(0.6-x)CaxFe2O4 nanomaterials with x = 0, 0.1, 0.2, 0.3, 0.4, 0.5, and 0.6 through citrate precursor approach and their structural, morphological, optical, photocatalytic, and antimicrobial properties were systematically studied. The prepared nanoferrites's cubic spinel structure with an average crystallite size of 15–38 nm was evaluated by the XRD examination. The spherical morphology of these ferrite nanoparticles was seen from scanning electron microscopy (SEM). The observed bands at 560 cm−1 and 406 cm−1 in the FTIR spectra confirmed the spinel structure of the synthesized nanoferrite. The optical study confirmed an optical band gap of 1.60 eV–1.86 eV. The photocatalysis was done for the degradation of rhodamine B dye solution under UV light. All the synthesized nano ferrites displayed a promising antimicrobial potential upon Candida albicans fungi. Mg0.4Zn0.1Ca0.5Fe2O4 nanoparticles have a better photocatalytic response (99.5%) for the degradation of rhodamine B dye and show superior antimicrobial activity (96.1%) for the inhibition of Candida albicans fungi. © 2022 Elsevier Ltd and Techna Group S.r.l.

World University root node

Life Sciences

Ceramics International

Nano Ca–Mg–Zn ferrites as tuneable photocatalyst for UV light-induced degradation of rhodamine B dye and antimicrobial behavior for water purification

Scientists are rigorously looking for an efficient vaccine against the current pandemic due to the SARS-CoV-2 virus. The reverse vaccinology approach may provide us with significant therapeutic leads in this direction and further determination of T-cell/B-cell response to antigen. In the present study, we conducted a population coverage analysis referring to the diverse Indian population. From the Immune epitope database (IEDB), HLA- distribution analysis was performed to find the most promiscuous T-cell epitope out of In silico determined epitope of Spike protein from SARS-CoV-2. Epitopes were selected based on their binding affinity with the maximum number of HLA alleles belonging to the highest population coverage rate values for the chosen geographical area in India. 404 cleavage sites within the 1288 amino acids sequence of spike glycoprotein were determined by NetChop proteasomal cleavage prediction suggesting the presence of adequate sites in the protein sequence for cleaving into appropriate epitopes. For population coverage analysis, 179 selected epitopes present the projected population coverage up to 97.45% with 56.16 average hit and 15.07 pc90. 54 epitopes are found with the highest coverage among the Indian population and highly conserved within the given spike RBD domain sequence. Among all the predicted epitopes, 9-mer TRFASVYAW and RFDNPVLPF along with 12-mer LLAGTITSGWTF and VSQPFLMDLEGK epitopes are observed as the best due to their decent docking score and best binding affinity to corresponding HLA alleles during MD simulations. Outcomes from this study could be critical to design a vaccine against SARS-CoV-2 for a different set of populations within the country. Communicated by Ramaswamy H. Sarma. © 2022 Informa UK Limited, trading as Taylor & Francis Group.

Chemistry

Journal of Biomolecular Structure and Dynamics

Deciphering the immunogenic T-cell epitopes from spike protein of SARS-CoV-2 concerning the diverse population of India

In the era of the diabetes pandemic, injectable hydrogels (HGs) capable of releasing the desired amount of insulin under hyperglycemic conditions will significantly advance smart insulin development. Several smart boronic acid-based polymer HGs release insulin under high-glucose conditions. However, the correlation of insulin release characteristics with rheological properties is not well understood yet. Herein, we report a generalized and facile fabrication strategy of a new class of glucose-responsive hydrogels by crosslinking a biocompatible polymer, poly(vinyl alcohol) with pinacol esters of bisboronic acids via transesterification reactions. We show the versatility of the method by fabricating four hydrogels with diverse rheological properties. The HGs embody more than 70% water amenable for hosting insulin in the matrix. HG with high storage modulus, derived from 1,4-benzenediboronic acid bis(pinacol) ester releases ∼3 fold less insulin compared to softer HGs derived from acetylene-1,2-diyl bis(boronic acid pinacol ester) and bis[(pinacolato)boryl]methane under hyperglycemic conditions. We find that HG derived from the bis[(pinacolato)boryl]methane crosslinker exhibits superior insulin release properties due to the softness of the hydrogel matrix. We further show that the newly formulated gel is injectable without any structural change in the released insulin molecules and does not cause cytotoxicity. We believe that glucose-responsive hydrogels with tunable viscoelastic properties will pave the way for developing a variety of hydrogels with programmable insulin release properties. © 2022 The Royal Society of Chemistry.

Journal of Materials Chemistry B

Repurposing pinacol esters of boronic acids for tuning viscoelastic properties of glucose-responsive polymer hydrogels: effects on insulin release kinetics

Although pyridinic-nitrogen (pyri-N) doped graphene is highly active for the oxygen reduction reaction (ORR) of fuel cells in alkaline media, the activity critically decreases under acidic conditions. We report on how to prevent the deactivation based on the mechanistic understanding that (Formula presented.) governs the ORR kinetics. First, we considered that the deactivation is due to the hydration of pyri-NH+, leading to a lower shift of the redox potential. Introducing the hydrophobic cavity prevented the hydration of pyri-NH+ but inhibited the proton transport. We then increased proton conductivity in the hydrophobic cavity by introducing SiO2 particles coated with ionic liquid polymer/Nafion® which kept the high onset potentials with an increased current density even in acidic media. © 2022 Wiley-VCH GmbH.

Angewandte Chemie - International Edition

Activating Nitrogen-doped Graphene Oxygen Reduction Electrocatalysts in Acidic Electrolytes using Hydrophobic Cavities and Proton-conductive Particles

Herein we have reported the discovery of a pentacyclic building block comprised of fused indole-quinoline and piperidinone from the natural product perophoramidine as a formidable anticancer agent. The compounds were synthesized in six steps where the key steps involved a blue LED mediated intramolecular cyclopropanation of the indole intermediates and concomitant reduction of the associated aryl nitro moiety to nitroso in the molecule. Cytotoxicity screening of the compounds against an array of cancer cells that is, MCF7, HCT116 and A549 demonstrated 0.6 to 9 μM IC50s by few of the compounds. γH2AX immunofluorescence assay of the two most potent molecules from the phenotypic screening with anti-γ-H2AX Alexa Fluor 488 antibody revealed extensive DNA damage of the A549 cells which indicated probable PARP inhibition (similar to Perophoramidine). Through molecular docking and molecular dynamic (MD) simulation studies the binding efficiency of our compounds with poly(ADP-ribose)polymerase 1 (PARP 1) enzyme was determined. Chemiluminescent PARP Assay with Histone-coated strips indicated that the most active compounds from the phenotypic screening induced PARP-1 inhibition with IC50s of 1.3→1.5 μM. © 2022 Wiley-VCH GmbH.

Chemistry - A European Journal

Capturing a Pentacyclic Fragment-Based Library Derived from Perophoramidine: Their Design, Synthesis and Evaluation as Anticancer Compounds by DNA Double-Strand Breaks (DSB) and PARP-1 Inhibition

Tuberculosis (TB) is a serious communicative disease caused by Mycobacterium tuberculosis. Although there are vaccines and drugs available to treat the disease, they are not efficient, moreover, multidrug-resistant TB (MDR-TB) become a major hurdle in its therapy. These MDR strains utilize the multidrug efflux pump as a decisive weapon to fight against antitubercular drugs. Tap membrane protein was observed as a crucial multidrug efflux pump in M. tuberculosis and its critical implication in MDR-MTB development makes it an effective drug target. In the present study, we have utilized various in silico approaches to predict the applicability of FDA-approved ion channel inhibitors and blockers as therapeutic leads against Tuberculosis by targeting multidrug efflux protein; Tap in MTB. Tap protein structure is predicted by Phyre2 server followed by model refinement, validation, physio-chemical catheterization and target prediction. Further, the interaction between Tap protein and ligands were analysed by molecular docking and MD simulation run of 100 ns. Based on implication and compatibility, 18 FDA-approved ion channel inhibitors and blockers are selected as a ligand against the Tap protein and eventually observed five ligands; Glimepiride, Flecainide, Flupiritine, Nimodipine and Amlodipine as promising compounds which have exhibited the significant stable interaction with Tap protein and are proposed to modulate or interfere with its activity. These compounds illustrated the substantial docking score and total binding enthalpy more than −7 kcal/mol and −42 kcal/mol respectively which implies that the selected FDA-approved compounds can spontaneously interact with the Tap protein to modulate its function. This study proposed Tap protein as a prominent drug target in MTB and investigated compounds that show considerable interaction with the Tap protein as potential therapeutic molecules. These interactions may lead to modulating or inhibit the activity of drug efflux protein thereby making MTB susceptible to antitubercular drugs. © 2022 Elsevier Ltd

Computers in Biology and Medicine

A multidrug efflux protein in Mycobacterium tuberculosis; tap as a potential drug target for drug repurposing

In organic solar cells (OSCs), improving the properties at the interface of the bulk heterojunction (BHJ) photoactive layer and the buffer layer is desired, but achieving a high-quality interface between these two layers is inevitably challenging. Herein, a novel (PC61BM)-doped zinc oxide, that is, a (PC61BM-ZnO)DEZ hybrid thin film, is proposed for application as a cathode buffer layer (CBL) for OSCs based on both fullerene-based acceptors and nonfullerene acceptors. These thin films require low annealing temperatures and can be deposited via a one-step solution-processable method using a hybrid precursor composed of PC61BM and diethylzinc solution (DEZ). The study reveals that the performance of devices with (PC61BM-ZnO)DEZ hybrid thin films as a CBL exceeds that of devices with thin films of conventional ZnO as a CBL. Impedance analysis of the fabricated OSCs suggests improved charge collection efficiency in the devices with (PC61BM-ZnO)DEZ thin film. Optical, electrical, morphological, and compositional characterizations of thin films used as CBLs confirm the presence of a PC61BM-rich phase with traces of d-C61 (fullerene dimer) at the surface of the hybrid (PC61BM-ZnO)DEZ thin film. These phases help in tuning the interfacial properties by ensuring better coupling between the BHJ photoactive layer and the CBL. © 2022 Wiley-VCH GmbH.

Physics

Solar RRL

Investigating the Role of Cathode Buffer Layers Based on Zinc Oxide with Surface-Rich Graded Fullerene Isomers in Tuning the Interfacial Properties of Organic Solar Cells

Hydrogen peroxide plays a crucial role in the melanogenesis process by regulating the activity of the key melanin-forming enzyme tyrosinase, responsible for the browning of fruits, vegetables, and seafood. Therefore, a molecule with dual activities, both efficient tyrosinase inhibition and strong hydrogen peroxide degrading ability, may act as a promising antibrowning agent. Herein, we report highly efficient selone-based mushroom tyrosinase inhibitors 2 and 3 with remarkable glutathione peroxidase (GPx) enzyme-like activity. The presence of benzimidazole moiety enhances the tyrosinase inhibition efficiency of selone 2 (IC50= 0.4 μM) by almost 600 times higher than imidazole-based selone 1 (IC50= 238 μM). Interestingly, the addition of another aromatic ring to the benzimidazole moiety has led to the development of an efficient lipid-soluble tyrosinase inhibitor 3 (IC50= 2.4 μM). The selenium center and the -NH group of 2 and 3 are extremely crucial to exhibit high GPx-like activity and tyrosinase inhibition potency. The hydrophobic moiety of the inhibitors (2 and 3) further assists them in tightly binding at the active site of the enzyme and facilitates the C═Se group to strongly coordinate with the copper ions. Inhibitor 2 exhibited excellent antibrowning and polyphenol oxidase inhibition properties in banana and apple juice extracts. © 2022 American Chemical Society. All rights reserved.

Journal of Agricultural and Food Chemistry

Regulation of Tyrosinase Enzyme Activity by Glutathione Peroxidase Mimics

Chaotic mesoscopic cavities with ideal leads have been studied extensively using the powerful formalism of random matrix theory. Consequently, the statistical behavior of quantum transport observables, such as Landauer conductance and shot noise power, is fairly well understood. However, these have been explored far less in cavities with nonideal leads, i.e. having tunnel barriers. Here, we consider chaotic mesoscopic cavities with one ideal and one nonideal lead, and investigate the statistics of conductance and shot noise power under the condition of broken time-reversal symmetry. We derive exact expressions for the average and variance for both conductance and shot noise power. Moreover, we provide exact characteristic functions of these quantities, which are subsequently Fourier-inverted using a simple yet effective numerical procedure to obtain the corresponding distributions. We examine these quantities by varying the tunneling probabilities. We also compare our analytical results with Monte Carlo simulations and find very good agreements. © 2022 Elsevier B.V.

Physica B: Condensed Matter

Statistics of conductance and shot noise power in chaotic mesoscopic cavities with one ideal and one nonideal lead

This paper deals with representing in concrete fashion those Hilbert spaces that are vector subspaces of the Hardy spaces Hp(Dn)(1≤p≤∞) that remain invariant under the action of coordinate wise multiplication by an n-tuple (TB1,…,TBn) of operators where each Bi,1≤i≤n, is a finite Blaschke factor on the open unit disc. The critical point to be noted is that these TBi are assumed to be weaker than isometries as operators. Thus our main theorems extends the principal result of [10] in the following three directions: (i) from one to several variables; (ii) from multiplication with the coordinate function z to an n-tuple of multiplication by finite Blaschke factors Bi,1≤i≤n; (iii) from vector subspaces of H2(D) to the case of vector subspaces of Hp(Dn),1≤p≤∞. We further derive a generalization of Slocinski's well known Wold type decomposition of a pair of doubly commuting isometries to the case of n-tuple of doubly commuting operators whose actions are weaker than isometries. © 2022