Recent Clinical and Preclinical Studies of Hydroxychloroquine on RNA Viruses and Chronic Diseases: A Systematic Review

The rapid spread of the new Coronavirus Disease 2019 (COVID-19) has actually become the newest challenge for the healthcare system since, to date, there is not an effective treatment. Among all drugs tested, Hydroxychloroquine (HCQ) has attracted significant attention. This systematic review aims to analyze preclinical and clinical studies on HCQ potential use in viral infection and chronic diseases. A systematic search of Scopus and PubMed databases was performed to identify clinical and preclinical studies on this argument; 2463 papers were identified and 133 studies were included. Regarding HCQ activity against COVID-19, it was noticed that despite the first data were promising, the latest outcomes highlighted the ineffectiveness of HCQ in the treatment of viral infection. Several trials have seen that HCQ administration did not improve severe illness and did not prevent the infection outbreak after virus exposure. By contrast, HCQ arises as a first-line treatment in managing autoimmune diseases such as rheumatoid arthritis, lupus erythematosus, and Sjögren syndrome. It also improves glucose and lipid homeostasis and reveals significant antibacterial activity.     

Controlling Gas Selectivity in Molecular Porous Liquids by Tuning the Cage Window Size

Control of pore window size is the standard approach for tuning gas selectivity in porous solids. Here, we present the first example where this is translated into a molecular porous liquid formed from organic cage molecules. Reduction of the cage window size by chemical synthesis switches the selectivity from Xe‐selective to CH₄‐selective, which is understood using ¹²⁹Xe, ¹H, and pulsed‐field gradient NMR spectroscopy.     

A Pressure‐Induced Inverse Order–Disorder Transition in Double Perovskites

Given the consensus that pressure improves cation ordering in most of known materials, a discovery of pressure‐induced disordering could require recognition of an order–disorder transition in solid‐state physics/chemistry and geophysics. Double perovskites Y₂CoIrO₆ and Y₂CoRuO₆ polymorphs synthesized at 0, 6, and 15 GPa show B‐site ordering, partial ordering, and disordering, respectively, accompanied by lattice compression and crystal structure alteration from monoclinic to orthorhombic symmetry. Correspondingly, the long‐range ferrimagnetic ordering in the B‐site ordered samples are gradually overwhelmed by B‐site disorder. Theoretical calculations suggest that unusual unit‐cell compressions under external pressures unexpectedly stabilize the disordered phases of Y₂CoIrO₆ and Y₂CoRuO₆.     

Hydrochromic CsPbBr3 Nanocrystals for Anti‐Counterfeiting

Hydrochromic materials that can reversibly change color upon water treatment have attracted much attention owing to their potential applications in diverse fields. Herein, for the first time, we report that space‐confined CsPbBr₃ nanocrystals (NCs) are hydrochromic. When CsPbBr₃ NCs are loaded into a porous matrix, reversible transition between luminescent CsPbBr₃ and non‐luminescent CsPb₂Br₅ can be achieved upon the exposure/removal of water. The potential applications of hydrochromic CsPbBr₃ NCs in anti‐counterfeiting are demonstrated by using CsPbBr₃ NCs@mesoporous silica nanospheres (around 100 nm) as the starting material. Owing to the small particle size and negatively charged surface, the as‐prepared particles can be laser‐jet printed with high precision and high speed. We demonstrate the excellent stability over repeated transformation cycles without color fade. This new discovery may not only deepen the understanding of CsPbX₃, but also open a new way to design CsPbX₃ materials for new applications.     

Crystallization Mechanism of 9,9-Diphenyl-dibenzosilole from Solids

Organic semiconductor (OSC) crystals have great potential to be applied in many fields, as they can be flexibly designed according to the demands and show an outstanding device performance. However, OSCs with the capacity of solid-state crystallization (SSC) are developing too slowly to meet demands in productions and applications, due to their difficulties in molecular design and synthesis, unclear mechanism and high dependence on experimental conditions. In this work, in order to solve the problems, we synthesized an organic semiconductor capable of SSC at room temperature by adjusting the relationship between conjugated groups and functional groups. The thermodynamic and kinetic properties have been studied to discover the model of film SSC. Moreover, it can be purposefully controlled to prepare the high-quality crystals, and their corresponding organic electronic devices were further fabricated and discussed.     

Catalytic Effect of Electric Fields on the Kemp Elimination Reactions with Neutral Bases

The effect of solvent reaction fields and oriented electric fields on the Kemp elimination reaction between methylamine or imidazole and 5-nitrobenzisoxazole has been theoretically studied. The Kemp reaction is the most widely used for the design of new enzymes. Our results, using the SMD continuous model for solvents, are in quite good agreement with the experimental fact that the rate of the analogous reaction with butylamine is one order of magnitude smaller in water than in acetonitrile. In the case of external electric fields, our results show that they can increase or decrease the energy barrier depending on the magnitude and orientation of the field. A duly oriented electric field may have a notable catalytic effect on the reaction. So, external electric fields and reaction fields due to the medium can contribute to the design of new enzymes. Several factors that must be taken into account to increase the catalytic effect are discussed.     

Prediction of 5-hydroxytryptamine transporter inhibitors based on machine learning

In patients with depression, the use of 5-HT reuptake inhibitors can improve the condition. Machine learning methods can be used in ligand-based activity prediction processes. In order to predict SERT inhibitors, the SERT inhibitor data from the ChEMBL database was screened and pre-processed. Then 4 machine learning methods (LR, SVM, RF, and KNN) and 4 molecular fingerprints (CDK, Graph, MACCS, and PubChem) were used to build 16 prediction models. The top 5 models of accuracy (Q) in the cross-validation of training set were used to build three different ensemble learning models. In the test1 set, the VOT_CLF3 model had the largest SP (0.871), Q (0.869), AUC (0.919), and MCC (0.728). In the unbalanced test2 set, VOT_CLF3 had the largest SE (0.857), SP (0.867), Q (0.865) and MCC (0.639). VOT_CLF3 was recommended for the virtual screening process of SERT inhibitors. In addition, 12 molecular structural alerts that frequently appear in SERT inhibitors were found (P < 0.05), which provided important reference value for the design work of SERT inhibitors.     

Green and Functional Aerogels by Macromolecular and Textural Engineering of Chitosan Microspheres

Tremendous interest was recently devoted to the preparation of porous and functional materials through sustainable route, including primarily the use of renewable biopolymers instead of petroleum‐sourced synthetic chemicals. Among the biopolymers available in enormous quantity, chitosan – obtained by deacetylation of chitin – stands as the sole nitrogen‐containing cationic amino‐sugar carbohydrate. This distinctively provides chitosan derivatives with plenty of opportunities in materials science. Particularly, its pH switchable solubility allowed the preparation of three‐dimensional entangled nanofibrillated self‐standing microspheres. These porous hydrogels behave as nano‐reactors to confine exogenous nanoobjects within the polysaccharide network, including sol‐gel metal alkoxide species, organometallic derivatives and isotropic and oriented nanoparticles. Besides, the interfacial interplay of chitosan with lamellar clay and graphene oxide allowed the penetration of the biopolymer inside of the galleries, which result in a complete delamination of the layered nanomaterials. The preserved gelation memory of chitosan in these formulations provides a way to access porous microspheres entangling exfoliated nanometric sheets. CO₂ supercritical drying of functional hydrogel beads enabled efficient removal of water and other liquid solvents without wall collapsing, allowing large‐scale preparation of millimetric hydrocolloidal microspheres with an open macroporous network. These functionalized lightweight biopolymer aerogels find applications in heterogeneous catalysis, sensing, adsorption, insulation and for the design of other sophisticated porous nanostructures. Beyond their tailorable molecular and textural‐engineering, the possibility for macroscopic shaping of these intriguing nanostructures opens many new opportunities, especially in additive‐manufacturing for soft and hybrid robotics.