Molecular dynamics and structure-based virtual screening and identification of natural compounds as Wnt signaling modulators: possible therapeutics for Alzheimer’s disease

Molecular Diversity - Wnt signaling pathway is an evolutionarily conserved pathway responsible for neurogenesis, axon outgrowth, neuronal polarity, synapse formation, and maintenance....     

A potassium–18-crown-6 salt of a cyclic myo-inositol phosphate

The six-membered phosphorinane ring in (1,4,7,10,13,16-hexaoxa­cyclo­octa­decane)­potassium 2-O-benzoyl-1,3,5-O-methyl­idyne-myo-in­osi­tol 4,6-cyclo­phosphate trihydrate, [K(C₁₂H₂₄O₆)](C₁₄H₁₂O₉P)·3H₂O, has a boat rather than a chair conformation. The K⁺ ion is eight-coordinate and is connected to one of the phosphate O atoms, one of the O atoms of the myo-inositol residue and the six O atoms of the crown ether.     

Specific interaction of jacalin with phycocyanin, a fluorescent phycobiliprotein

Recent research has shown that, like porphyrins, phycocyanin (PC) too can produce singlet oxygen upon excitation with the appropriate radiation and hence could be useful in photodynamic therapy (PDT) for cancer. Unlike porphyrins, PC has the advantage of being a non-toxic, non-carcinogenic, soluble protein. However, the challenge would be to target the fluorescent phycobiliprotein to malignant cells. We report here that the tumor-specific lectin, jacalin, binds PC specifically in a carbohydrate-independent manner and with affinities better than that for porphyrins. Hence the lectin could prove to be a useful carrier for targeted delivery of PC. The interaction involves both ionic and hydrophobic interactions and more than one contact site.     

Electric field gradient for indium in Sb and Bi semimetals

Using time differential pertubed angular correlation technique we have measured QI frequency at¹¹⁷In in semimetals Sb and Bi at temperatures 77 K and 300 K. The drastic difference of _Q for¹¹⁷In and¹¹⁹In in these hosts suggests two sites for the probes due to different methods of sample preparation. The magnitudes of EFG deviate completely from those predicted by covalent bond model but they seem to fit in the general trend for¹¹¹Cd and¹¹⁷In QI frequencies in metallic hosts.     

Tuning of Bistability,Thermal Stability of the Metastable States,and Application Prospects in the C3-Symmetric Designs of Multiple Azo(hetero)arenes Systems

Light-responsive molecular systems with multiple photoswitches in C₃-symmetric designs have enormous application potential. The design part of such molecular systems is critical due to its influence in several properties associated with the photoswitches. In order to tune, and in the evaluation of the design–property relationship, we synthesized 18 tripodal systems with variations in the core, linkers, connectivity, and azo(hetero)arene photoswitches. Through extensive spectroscopic and computational studies, we envisaged the factors controlling near-quantitative photoisomerization in both the directions (bistability) and the thermal stability of the metastable states. Furthermore, we also evaluated the impact of designs in obtaining reversible photo-responsive sol-gel phase transitions, solvatochromism, photo- and thermochromism.     

Supramolecular cuboctahedra with aggregation-induced emission enhancement and external binding ability

Beyond the AIE (aggregation-induced emission) phenomenon in small molecules, supramolecules with AIE properties have evolved in the AIE family and accelerated the growth of supramolecular application diversity. Inspired by its mechanism, particularly the RIV (restriction of intramolecular vibrations) process, a feasible strategy of constructing an AIE-supramolecular cage based on the oxidation of sulfur atoms and coordination of metals is presented. In contrast to previous strategies that used molecular stacking to limit molecular vibrations, we achieved the desired goal using the synergistic effects of coordination-driven self-assembly and oxidation. Upon assembling with zinc ions, S1 was endowed with a distinct AIE property compared with its ligand L1, while S2 exhibited a remarkable fluorescence enhancement compared to L2. Also, the single cage-sized nanowire structure of supramolecules was obtained via directional electrostatic interactions with multiple anions and rigid-shaped cationic cages. Moreover, the adducts of zinc porphyrin and supramolecules were investigated and characterized by 2D DOSY, ESI-MS, TWIM-MS, UV-vis, and fluorescence spectroscopy. The protocol described here enriches the ongoing research on tunable fluorescence materials and paves the way towards constructing stimuli-responsive luminescent supramolecular cages.

Beyond the AIE (aggregation-induced emission) phenomenon in small molecules, supramolecules with AIE properties have evolved in the AIE family and accelerated the growth of supramolecular application diversity.