Complexation of 6-Deoxy-6-(aminoethyl)amino-β-cyclodextrin with Sodium Cholate and Sodium Deoxycholate

In order to study its guest binding and the inclusion phenomena, 6-deoxy-6-(aminoethyl)amino--cyclodextrin (CDN) was synthesised and its binding properties examined. The complexation phenomena of sodium cholate (NaC) and sodium deoxycholate (NaDC) with CDN has been monitored by the NMR method using ¹³C chemical shift data. The method of continuous variation Job's method has been used to determine the stoichiometry of these supramolecular complexes. The Job's plot confirms the 1 : 1 supramolecular complex for NaC: CDN and the 1 : 2 supramolecular complex for NaDC: CDN. The interaction of NaC and NaDC with CDN has been obtained through two-dimensional Rotational Nuclear Overhauser Effect Spectroscopy (ROESY) NMR. Equilibrium constants were also obtained from ¹³C chemical shift data (C-1, C-3 & C-4) at different pH values (7, 9, & 11).     

Synthesis and Spectroscopic Characterisation of Six-Coordinate Complexes of Oxovanadium(V)

Complexes of the types VO(L)(R-deaH), VO(R-dea)(LH), and VO(L)(OGOH)[L = deprotonated form of N-(1-hydroxyethyl) naphthaldimine; R-dea = deprotonated form of a N-substituted diethanolamine, with R = H or Ph; G = CH₂CH₂, CHMeCHMe, CMe₂CMe₂, CHMeCH₂CMe₂, CMe₂CH₂CH₂CMe₂] have been prepared by the equimolar reactions of VO(OPr ⁱ )₃, LH₂, and an appropriate diethanolamine or glycol in benzene. All of these coloured solid complexes have been characterised by elemental (C, H, N, and V) analyses and by spectroscopic (i.r., electronic, ¹H-, ⁵¹V-n.m.r) studies. The relative lability of the hydroxy group(s) of N-(1-hydroxyethyl)naphthaldiamine, diethanolamine, and glycol has also been investigated.     

Pseudo-Binary Phase Diagram of LiNH2-MH (M = Na,K) Eutectic Mixture

The hunt for a cleaner energy carrier leads us to consider a source that produces no toxic byproducts. One of the targeted alternatives in this approach is hydrogen energy, which, unfortunately, suffers from a lack of efficient storage media. Solid-state hydrogen absorption systems, such as lithium amide (LiNH₂) systems, may store up to 6.5 weight percent hydrogen. However, the temperature of hydrogenation and dehydrogenation is too high for practical use. Various molar ratios of LiNH₂ with sodium hydride (NaH) and potassium hydride (KH) have been explored in this paper. The temperature of hydrogenation for LiNH₂ combined with KH and NaH was found to be substantially lower than the temperature of individual LiNH₂. This lower temperature operation of both LiNH₂-NaH and LiNH₂-KH systems was investigated in depth, and the eutectic melting phenomenon was observed. Systematic thermal studies of this amide-hydride system in different compositions were carried out, which enabled the plotting of a pseudo-binary phase diagram. The occurrence of eutectic interaction increased atomic mobility, which resulted in the kinetic modification followed by an increase in the reactivity of two materials. For these eutectic compositions, i.e., 0.15LiNH₂-0.85NaH and 0.25LiNH₂-0.75KH, the lowest melting temperature was found to be 307 °C and 235 °C, respectively. Morphological studies were used to investigate and present the detailed mechanism linked with this phenomenon.     

Polyphenolic Profiling,Antioxidant, and Antimicrobial Activities Revealed the Quality and Adaptive Behavior of Viola Species,a Dietary Spice in the Himalayas

Background: Himalayan Viola species (Banksha) are traditionally important herbs with versatile therapeutic benefits such as antitussive, analgesic, antipyretic, antimalarial, anti-inflammatory, and anticancerous ones. The current investigation was focused on exploring polyphenolic profiles, antioxidant, and antimicrobial potentials of wild viola species at 15 gradient locations (375–1829 m). Methods: Morphological, physiochemical, and proximate analyses were carried out as per WHO guidelines for plant drug standardization. Total polyphenolic and flavonoid content were carried out using gallic acid and rutin equivalent. UPLC-DAD was used to profile the targeted polyphenols (gallic acid, vanillic acid, syringic acid, p-coumaric acid, ferulic acid, rutin, quercetin, luteolin, caffeic acid, and epicatechin). Similarly, all samples were screened for antioxidant and antimicrobial activity. Statistical analysis was used to correlate polyphenolic and targeted activities to assess Viola species adaptation behavior patterns. Results: Viola canescens (V. canescens) and Viola pilosa (V. pilosa) were found abundantly at their respective sites. Among flowers and leaves, flowers of V. canescens and V. pilosa showed higher total polyphenolic and flavonoid content (51.4 ± 1.13 mg GAE/g and 65.05 ± 0.85 mg RE/g, and 33.26 ± 0.62 mg GAE/g and 36.10 ± 1.41 mg RE/g, respectively). Furthermore, UPLC-DAD showed the uppermost content of p-coumaric acid in flowers and ferulic acid in leaves, while rutin was significant in both the tissues. Conclusions: The adaptive behavior of Viola species showed variability in morphological characters with the altitudes, while targeted polyphenols and activities were significant at mid-altitudes. This research helps in the selection of right chemotype for agrotechnological interventions and the development of nutraceutical products.     

Identification of Mtb GlmU Uridyltransferase Domain Inhibitors by Ligand-Based and Structure-Based Drug Design Approaches

Targeting enzymes that play a role in the biosynthesis of the bacterial cell wall has long been a strategy for antibacterial discovery. In particular, the cell wall of Mycobacterium tuberculosis (Mtb) is a complex of three layers, one of which is Peptidoglycan, an essential component providing rigidity and strength. UDP-GlcNAc, a precursor for the synthesis of peptidoglycan, is formed by GlmU, a bi-functional enzyme. Inhibiting GlmU Uridyltransferase activity has been proven to be an effective anti-bacterial, but its similarity with human enzymes has been a deterrent to drug development. To develop Mtb selective hits, the Mtb GlmU substrate binding pocket was compared with structurally similar human enzymes to identify selectivity determining factors. Substrate binding pockets and conformational changes upon substrate binding were analyzed and MD simulations with substrates were performed to quantify crucial interactions to develop critical pharmacophore features. Thereafter, two strategies were applied to propose potent and selective bacterial GlmU Uridyltransferase domain inhibitors: (i) optimization of existing inhibitors, and (ii) identification by virtual screening. The binding modes of hits identified from virtual screening and ligand growing approaches were evaluated further for their ability to retain stable contacts within the pocket during 20 ns MD simulations. Hits that are predicted to be more potent than existing inhibitors and selective against human homologues could be of great interest for rejuvenating drug discovery efforts towards targeting the Mtb cell wall for antibacterial discovery.     

Role of Intracellular Iron in Switching Apoptosis to Ferroptosis to Target Therapy-Resistant Cancer Stem Cells

Iron is a crucial element required for the proper functioning of the body. For instance, hemoglobin is the vital component in the blood that delivers oxygen to various parts of the body. The heme protein present in hemoglobin comprises iron in the form of a ferrous state which regulates oxygen delivery. Excess iron in the body is stored as ferritin and would be utilized under iron-deficient conditions. Surprisingly, cancer cells as well as cancer stem cells have elevated ferritin levels suggesting that iron plays a vital role in protecting these cells. However, apart from the cytoprotective role iron also has the potential to induce cell death via ferroptosis which is a non-apoptotic cell death dependent on iron reserves. Apoptosis a caspase-dependent cell death mechanism is effective on cancer cells however little is known about its impact on cancer stem cell death. This paper focuses on the molecular characteristics of apoptosis and ferroptosis and the importance of switching to ferroptosis to target cancer stem cells death thereby preventing cancer relapse. To the best of our knowledge, this is the first review to demonstrate the importance of intracellular iron in regulating the switching of tumor cells and therapy resistant CSCs from apoptosis to ferroptosis.     

Perturbed angular correlation study of radiation-induced defects in Rh metal

Radiation-induced defects are studied in cubic rhodium metal, using the local probe technique ‘Time differential perturbed angular correlation’ (TDPAC) at liquid N₂ temperature. Isochronal annealing was done at 300, 1073 and 1473 K temperatures. The irradiated sample showed two quadrupole interaction frequencies at 1150 and 93 MHz. The low frequency disappeared at room-temperature annealing, which was assigned to In trapped at a vacancy, whereas the higher frequency remained up to high temperatures and was attributed to In trapped at Rh–C complexes in the Rh matrix.     

Regioselective Synthesis of Diltiazem Analogue Pyrazolo[4,3-c][1,5]benzothiazepines and Antifungal Activity

A dry media procedure has been developed for the synthesis of a series of new class of pyrazolo [4,3-c][1,5]benzothiazepines 6 under microwave irradiation using montmorillonite K10 as solid support. The catalyst can be recovered and reused. Thus, the procedure provides a simple and green synthetic methodology under environmentally friendly conditions. Antifungal screening of synthesized compounds has shown promising activity.

Supplemental materials are available for this article. Go to the publisher's online edition of Phosphorus, Sulfur, and Silicon and the Related Elements to view the free supplemental file.     

Dislocation decoration and raft formation in irradiated materials

Experimental observations of dislocation decoration with self-interstitial atom (SIA) clusters and of SIA cluster rafts are analysed to establish the mechanisms controlling these phenomena in bcc metals. The elastic interaction between SIA clusters, and between clusters and dislocations is included in kinetic Monte Carlo (KMC) simulations of damage evolution in irradiated bcc metals. The results indicate that SIA clusters, which normally migrate by 1D glide, rotate due to their elastic interactions, and that this rotation is necessary to explain experimentally-observed dislocation decoration and raft formation in neutron-irradiated pure iron. The critical dose for raft formation in iron is shown to depend on the intrinsic glide/rotation characteristics of SIA clusters. The model is compared with experimental observations for the evolution of defect cluster densities (sessile SIA clusters and nano-voids), dislocation decoration characteristics and the conditions for raft formation.     

Enantioselective one-pot three-component synthesis of propargylamines catalyzed by copper(I)–pyridine bis-(oxazoline) complexes

A one-pot three-component coupling of aldehydes and amines in presence of terminal alkynes has been efficiently catalyzed by copper (I) complex of i-Pr-pybox-diPh 2b or s-Bu-pybox-diPh 2c. The process is simple and allows the synthesis of various propargylamines in good to excellent enantioselectivities (up to 99% ee) and in higher yields. The nature of the substituents attached to imines plays a vital role on the enantioselectivities obtained. The presence of gem-diphenyl group at C-5 position and secondary alkyl substituents at the C-4 chiral center of the oxazoline rings of the chiral ligands was found to be crucial for higher enantioselectivities. A transition state model involving π–π stacking is also proposed for the stereochemical outcome.