From a Möbius-aromatic interlocked MnBH wheel to the metal-doped boranaphthalenes M@BH and MB 2D-sheets (M = Mn and Fe): a molecules to materials continuum using DFT studies.

The inherent tendency of BR fragments to undergo coupling is utilized to predict MBH and M@BH complexes (where M = Mn and Fe). Electronic structure analysis of MnBH (7) shows that the metal d-orbitals stabilize the interlocked boron wheel structure, forming an unprecedented geometrical pattern with Möbius aromaticity. The two additional electrons in Fe@BH (8) stabilize a twisted [10]boraannulene structure.

Efficacious and sustained release of an anticancer drug mitoxantrone from new covalent organic frameworks using protein corona.

Solid porous and crystalline covalent organic frameworks (COFs) are characterized by their higher specific BET surface areas and functional pore walls, which allow the adsorption of various bioactive molecules inside the porous lattices. We have introduced a perylene-based COF, PER@PDA-COF-1, which acts as an effective porous volumetric reservoir for an anticancer drug, mitoxantrone (MXT). The drug-loaded COF (MXT-PER@PDA-COF-1) exhibited zero cellular release of MXT towards cancer cells, which can be attributed to the strong intercalation between the anthracene-dione motif of the drug and the perylene-based COF backbone.

Structural impact of thioamide incorporation into a β-hairpin.

The thioamide is a naturally-occurring single atom substitution of the canonical amide bond. The exchange of oxygen to sulfur alters the amide's physical and chemical characteristics, thereby expanding its functionality. Incorporation of thioamides in prevalent secondary structures has demonstrated that they can either have stabilizing, destabilizing, or neutral effects.

An artificial synaptic transistor using an α-InSe van der Waals ferroelectric channel for pattern recognition.

Despite being widely investigated for their memristive behavior, ferroelectrics are barely studied as channel materials in field-effect transistor (FET) configurations. In this work, we use multilayer α-InSe to realize a ferroelectric channel semiconductor FET, , FeS-FET, whose gate-triggered and polarization-induced resistive switching is then exploited to mimic an artificial synapse. The FeS-FET exhibits key signatures of a synapse such as excitatory and inhibitory postsynaptic current, potentiation/depression, and paired pulsed facilitation.

Unravelling the anticancer potential of a square planar copper complex: toward non-platinum chemotherapy.

Coordination compounds from simple transition metals are robust substitutes for platinum-based complexes due to their remarkable anticancer properties. In a quest to find new metal complexes that could substitute or augment the platinum based chemotherapy we synthesized three transition metal complexes C1-C3 with Cu(ii), Ni(ii), and Co(ii) as the central metal ions, respectively, and evaluated them for their anticancer activity against the human keratinocyte (HaCaT) cell line and human cervical cancer (HeLa) cell lines. These complexes showed different activity profiles with the square planar copper complex C1 being the most active with IC values lower than those of the widely used anticancer drug cisplatin.

laser irradiation: the kinetics of the changes in the nonlinear/linear optical parameters of AsSeSb thin films for photonic applications.

The photosensitivity of amorphous chalcogenide thin films brings out light-induced changes in the nonlinear and linear optical parameters upon sub-bandgap and bandgap laser irradiation. The present work reports the laser irradiated changes in the optical properties of AsSeSb thin films. The thermally evaporated film showed an exponential decrease in optical bandgap and increase in Urbach energy.

The effect of mutation in the stem of the MicroROSE thermometer on its thermosensing ability: insights from molecular dynamics simulation studies.

A large number of bacteria have been found to govern virulence and heat shock responses using temperature sensing RNAs known as RNA thermometers (RNATs). They repress translation initiation by base pairing to the Shine-Dalgarno (SD) sequence at low temperature. Increasing the temperature induces the RNA duplex to unfold and expose the SD sequence for translation.

The impact of fluence dependent proton ion irradiation on the structural and optical properties of BiInSe thin films for nonlinear optical devices.

This paper reports the effects of ion irradiation on the structural, linear, and nonlinear optical properties of thermally evaporated BiInSe thin films. The prepared films were irradiated with 30 keV proton ions with different fluences, such as 5 × 10 ions per cm, 1 × 10 ions per cm, and 5 × 10 ions per cm. Structural analysis X-ray diffraction (XRD) confirmed the non-crystalline nature of the film after ion irradiation with different doses.

Waste to white light: a sustainable method for converting biohazardous waste to broadband white LEDs.

The Covid-19 pandemic has generated a lot of non-degradable biohazardous plastic waste across the globe in the form of disposable surgical and N95 masks, gloves, face shields, syringes, bottles and plastic storage containers. In the present work we address this problem by recycling plastic waste to single system white light emitting carbon dots (CDs) using a pyrolytic method. The synthesized CDs have been embedded into a transparent polymer to form a carbon dot phosphor.

Competing HB acceptors: an extensive NMR investigations corroborated by single crystal XRD and DFT calculations.

A series of -benzoylanthranilamide derivatives have been synthesized with the substitution of competitive HB acceptors and investigated by NMR spectroscopy and single crystal XRD. The interesting rivalry for HB acceptance between [double bond splayed left]C[double bond, length as m-dash]O and X (F or OMe) is observed in the investigated molecules which leads to an unusual increase in the electron density at the site of one of the NH protons, reflecting in the high field resonance in the H NMR spectrum. The NMR experimental findings and single crystal XRD are further reinforced by the DFT studies.

Optogenetic modulation of real-time nanoscale dynamics of HCN channels using photoactivated adenylyl cyclases.

Adenosine 3',5'-cyclic monophosphate (cAMP) is a key second messenger that activates several signal transduction pathways in eukaryotic cells. Alteration of basal levels of cAMP is known to activate protein kinases, regulate phosphodiesterases and modulate the activity of ion channels such as Hyper polarization-activated cyclic nucleotide gated channels (HCN). Recent advances in optogenetics have resulted in the availability of novel genetically encoded molecules with the capability to alter cytoplasmic profiles of cAMP with unprecedented spatial and temporal precision.

Design, synthesis, crystal structure and anti-plasmodial evaluation of tetrahydrobenzo[4,5]thieno[2,3-]pyrimidine derivatives.

Effective chemotherapy is essential for controlling malaria. However, resistance of to existing antimalarial drugs has undermined attempts to control and eventually eradicate the disease. In this study, a series of 2-((substituted)(4-(5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-]pyrimidin-4-yl)piperazin-1-yl)methyl)-6-substitutedphenol derivatives were prepared using Petasis reaction with a view to evaluate their activities against .

Self-assembled metallasupramolecular cages towards light harvesting systems for oxidative cyclization.

Designing artificial light harvesting systems with the ability to utilize the output energy for fruitful application in aqueous medium is an intriguing topic for the development of clean and sustainable energy. We report here facile synthesis of three prismatic molecular cages as imminent supramolecular optoelectronic materials two-component coordination-driven self-assembly of a new tetra-imidazole donor () in combination with 180°/120° di-platinum(ii) acceptors. Self-assembly of 180° -Pt(ii) acceptors and with leads to the formation of cages Pt () and Pt () respectively, while 120°-Pt(ii) acceptor with gives the Pt () metallacage.

Improved performance of lithium-sulfur batteries by employing a sulfonated carbon nanoparticle-modified glass fiber separator.

Some of the most promising alternatives in the energy storage sector are lithium-sulfur batteries, which have a high energy density and theoretical capacity. However, the low electrical conductivity of sulfur and the shuttle effect of polysulfides remain important technical obstacles in the practical use of lithium-sulfur batteries (LSBs). This work employed a glass fiber separator with sulfonated carbon nanoparticles (SCNPs) to reduce the shuttle effect.

Increasing protein stability by engineering the n → π* interaction at the β-turn.

Abundant n → π* interactions between adjacent backbone carbonyl groups, identified by statistical analysis of protein structures, are predicted to play an important role in dictating the structure of proteins. However, experimentally testing the prediction in proteins has been challenging due to the weak nature of this interaction. By amplifying the strength of the n → π* interaction amino acid substitution and thioamide incorporation at a solvent exposed β-turn within the proteins and Pin 1 WW domain, we demonstrate that an n → π* interaction increases the structural stability of proteins by restricting the torsion angle.

Ultrathin structures derived from interfacially modified polymeric nanocomposites to curb electromagnetic pollution.

The use of electronic devices and wireless networks is increasing rapidly, and electromagnetic (EM) pollution remediation remains a challenge. We employed a unique approach to fabricate two ultrathin (approx. 53 μm) multilayered assemblies to address this.

NMR-based metabolomics with enhanced sensitivity.

NMR-based metabolomics, which emerged along with mass spectrometry techniques, is the preferred method for studying metabolites in medical research and food industries. However, NMR techniques suffer from inherently low sensitivity, regardless of their superior reproducibility. To overcome this, we made two beneficial modifications: we detuned the probe to reach a position called "Spin Noise Tuning Optimum" (SNTO), and we replaced the conventional cylindrical 5 mm NMR tube with an electric field component-optimized shaped tube.

Thermal transport across wrinkles in few-layer graphene stacks.

Wrinkles significantly influence the physical properties of layered 2D materials, including graphene. In this work, we examined thermal transport across wrinkles in vertical assemblies of few-layer graphene crystallites using the Raman optothermal technique supported by finite-element analysis simulations. A high density of randomly oriented uniaxial wrinkles were frequently observed in the few-layer graphene stacks which were grown by chemical vapor deposition and transferred on Si/SiO substrates.

The long-range π-conjugation between electron-rich species and multiwall carbon nanotubes influences the fluorescence lifetime and electromagnetic shielding.

The efficient dispersion of carbon nanotubes in a given polymer matrix remains an open challenge. Unless addressed, the full potential of carbon nanotubes towards influencing electronic properties of a composite is far from being well understood. Although several reports are available in an open forum that addresses this challenge using various strategies, a mechanistic insight is still lacking.

Role of annealing temperature on optimizing the linear and nonlinear optical properties of AsSeGe films.

The present work shows the effect of annealing conditions on the linear and nonlinear optical properties of two-year-old thermally evaporated 800 nm AsSeGe thin films. The aging effect in this film is clearly noticeable as compared with the old observation. The two-year-old films were annealed at different temperatures like 373, 413, 453 and 493 K for 1 h.

Strong suppression of emission quenching in core quantum dots coupled to monolayer MoS.

Non-radiative processes like energy and charge transfer in 0D-2D semiconductor quantum dot (QD)-transition metal dichalcogenides (TMDs) and other two-dimensional layered materials, like graphene and analogs, leading to strong quenching of the photoluminescence (PL) of the usually highly emissive QDs, have been widely studied. Here we report control of the emission efficiency of core QDs placed in close proximity to the monolayers of MoS. The QDs are transferred in the form of a high-density compact monolayer with the dot-dot separation, as well as the MoS-QD separation, , being controlled through chemical methods.

Graphene templated growth of copper sulphide 'flowers' can suppress electromagnetic interference.

With increasing usage of electronic gadgets in various fields, the problem of electromagnetic interference (EMI) has become eminent. To suppress this interference, lightweight materials that are non-corrosive in nature and easy to fabricate, design, integrate and process are in great demand. In the present study, we have grown copper sulphide 'flowers' on graphene oxide by a facile one pot hydrothermal technique.

Modulation of protein-graphene oxide interactions with varying degrees of oxidation.

The degree of oxidation of graphene oxide (GO) has been shown to be important for its toxicity and drug-loading efficiency. However, the effect of its variations on GO-protein interaction remains unclear. Here, we evaluate the effect of the different oxidation degrees of GO on its interaction with human ubiquitin (8.

Retention of strong intramolecular hydrogen bonds in high polarity solvents in binaphthalene-benzamide derivatives: extensive NMR studies.

Advanced multidimensional NMR techniques have been employed to investigate the intramolecular hydrogen bonds (HBs) in a series of ,'-([1,1'-binaphthalene]-2,2'-diyl)bis(benzamide) derivatives, with the site-specific substitution of different functional groups. The existence of intramolecular HBs and the elimination of any molecular aggregation and possible intermolecular HBs are ascertained by various experimental NMR techniques, including solvent polarity dependent modifications of HB strengths. In the fluorine substituted derivative, direct evidence for the engagement of organic fluorine in HB is obtained by the detection of heteronuclear through-space correlation and the coupling between two NMR active nuclei where the transmission of spin polarization is mediated through HBs ( ).

Evolution of inter-layer coupling in artificially stacked bilayer MoS.

In this paper, we show experimentally that for van der Waals heterostructures (vdWh) of atomically-thin materials, the hybridization of bands of adjacent layers is possible only for ultra-clean interfaces. This we achieve through a detailed experimental study of the effect of interfacial separation and adsorbate content on the photoluminescence emission and Raman spectra of ultra-thin vdWh. For vdWh with atomically-clean interfaces, we find the emergence of novel vibrational Raman-active modes whose optical signatures differ significantly from that of the constituent layers.