Discovery of small molecular inhibitors for interleukin-33/ST2 protein–protein interaction: a virtual screening,molecular dynamics simulations and binding free energy calculations

The interleukin-1 receptor like ST2 has emerged as a potential drug discovery target since it was identified as the receptor of the novel cytokine IL-33, which is involved in many inflammatory and autoimmune diseases. For the treatment of such IL-33-related disorders, efforts have been made to discover molecules that can inhibit the protein–protein interactions (PPIs) between IL-33 and ST2, but to date no drug has been approved. Although several anti-ST2 antibodies have entered clinical trials, the exploration of small molecular inhibitors is highly sought-after because of its advantages in terms of oral bioavailability and manufacturing cost. The aim of this study was to discover ST2 receptor inhibitors based on its PPIs with IL-33 in crystal structure (PDB ID: 4KC3) using virtual screening tools with pharmacophore modeling and molecular docking. From an enormous chemical space ZINC, a potential series of compounds has been discovered with stronger binding affinities than the control compound from a previous study. Among them, four compounds strongly interacted with the key residues of the receptor and had a binding free energy?<????20 kcal/mol. By intensive calculations using data from molecular dynamics simulations, ZINC59514725 was identified as the most potential candidate for ST2 receptor inhibitor in this study.

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Surface Modification of Cellulose Microfibrils with Silane Agent for Eco-Friendly Hydrophobic Coatings

Russian Journal of Applied Chemistry - In this study, an optimized method for surface modification of cellulose microfibrils (CMF) with (3-Aminopropyl) trimethoxysilane (APTMS) for eco-friendly...     

Direct oxidative C(sp3)─H/C(sp2)─H coupling reaction using recyclable Sr-doped LaCoO3 perovskite catalyst

A strontium-doped lanthanum cobaltite perovskite, La_0.6Sr_0.4CoO₃, was prepared and utilized as a recyclable heterogeneous catalyst for the direct oxidative C(sp³)─H/C(sp²)─H coupling reaction between cyclic ethers and alkenes or coumarins to achieve corresponding α-functionalized ethers. The α-functionalization of cyclic thioethers or amides with alkenes or coumarins was also achieved via this protocol. The La_0.6Sr_0.4CoO₃ catalyst exhibited better performance than a variety of homogeneous and heterogeneous catalysts. Utilizing a recyclable catalyst would offer a greener option for the direct oxidative C(sp³)─H/C(sp²)─H coupling reaction. To our best knowledge, the C(sp³)─H/C(sp²)─H coupling between olefins and ethers to generate α-functionalized ethers using a heterogeneous catalyst has not been previously reported, and the α-functionalization of cyclic thioethers or amides with alkenes or coumarins is new.     

Sorption Recovery of Lanthanum,Iron, Aluminum,and Calcium Ions from Phosphoric Acid

Russian Journal of Applied Chemistry - Sorption recovery of lanthanum, iron(III), aluminum, and calcium ions from phosphoric acid solutions with MTC 1600 macroporous sulfonic cation exchanger under...     

A procedure for designing linear functional observers

We present low-order functional observer existence conditions; the proposed existence conditions always lead to a design of functional observers of order less than or equal to that of a Luenberger observer. The proposed low-order observer always exists if a Luenberger observer exists.     

Full‐Order observer design for nonlinear complex large‐scale systems with unknown time‐varying delayed interactions

This article is concerned with the problem of state observer for complex large‐scale systems with unknown time‐varying delayed interactions. The class of large‐scale interconnected systems under consideration is subjected to interval time‐varying delays and nonlinear perturbations. By introducing a set of argumented Lyapunov–Krasovskii functionals and using a new bounding estimation technique, novel delay‐dependent conditions for existence of state observers with guaranteed exponential stability are derived in terms of linear matrix inequalities (LMIs). In our design approach, the set of full‐order Luenberger‐type state observers are systematically derived via the use of an efficient LMI‐based algorithm. Numerical examples are given to illustrate the effectiveness of the result. © 2014 Wiley Periodicals, Inc. Complexity 21: 123–133, 2015     

A new benzofuran derivative from the leaves of Ficus pumila L.

A new benzofuran derivative, pumiloside (1), together with seven known flavonoid glycosides, afzelin (2), astragalin (3), quercitrin (4), isoquercitrin (5), kaempferol 3-O-rutinoside (6), rutin (7) and kaempferol 3-O-sophoroside (8) were isolated from the leaves of Ficus pumila. Their structures were established by spectroscopic data and comparison with the literature values.     

“Printing” DNA Strand Patterns on Small Molecules with Control of Valency,Directionality, and Sequence

The incorporation of synthetic molecules as corner units in DNA structures has been of interest over the last two decades. In this work, we present a facile method for generating branched small molecule‐DNA hybrids with controllable valency, different sequences, and directionalities (5′–3′) using a “printing” process from a simple 3‐way junction structure. We also show that the DNA‐imprinted small molecule can be extended asymmetrically using polymerase chain reaction (PCR) and can be replicated chemically. This strategy provides opportunities to achieve new structural motifs in DNA nanotechnology and introduce new functionalities to DNA nanostructures.     

Ring and cage compounds from complexes of group 13 metal halides with ethylenediamine: Experiment and theory

Formation of gaseous ring and cage compounds by thermolysis of the complexes between group 13 metal halides MX₃ and ethylenediamine (en) has been observed experimentally by mass spectrometry method (M = Al, Ga; X = Cl, Br, I) and studied theoretically. Existence of gaseous associates with molecular weight of 600-900 amu was observed for all studied systems. The abundance of the high molecular weight species decreases in order AlBr₃ > AlI₃ > GaCl₃ > GaBr₃. For aluminum compounds, formation of carbon-free cubane-type clusters was evidenced. Theoretical ab initio studies at B3LYP/LANL2DZ(d,p) level of theory have been performed for the series of the ring and cage oligomer compounds in Al₂Br₆-en system. A mechanistic pathway of the formation of inorganic rings and cages by subsequent HBr elimination and oligomerization reactions has been proposed. It is concluded that elimination reactions take place in the condensed phase.     

Results on MeV-scale dark matter from a gram-scale cryogenic calorimeter operated above ground

Models for light dark matter particles with masses below 1 GeV/c\(^2\) are a natural and well-motivated alternative to so-far unobserved weakly interacting massive particles. Gram-scale cryogenic calorimeters provide the required detector performance to detect these particles and extend the direct dark matter search program of CRESST. A prototype 0.5 g sapphire detector developed for the \(\nu \)-cleus experiment has achieved an energy threshold of \(E_{th}=(19.7\pm 0.9)\) eV. This is one order of magnitude lower than for previous devices and independent of the type of particle interaction. The result presented here is obtained in a setup above ground without significant shielding against ambient and cosmogenic radiation. Although operated in a high-background environment, the detector probes a new range of light-mass dark matter particles previously not accessible by direct searches. We report the first limit on the spin-independent dark matter particle-nucleon cross section for masses between 140 and 500 MeV/c\(^2\).