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Abstract Since the development of the first docking program in 1982, the use of docking-based in silico screening for potentially bioactive molecule discovery has become a common strategy in academia and pharmaceutical industry. Up until recently, application of docking programs has largely focused on drugs binding to proteins. However, with the discovery of promising drug targets in nucleic acids, including RNA riboswitches, DNA G-quadruplexes, and extended repeats in RNA, there has been greater interests in developing drugs for nucleic acids. However, due to major biochemical and physical differences in charges, binding pockets, and solvation, existing docking programs, developed for proteins, face difficulties when adopted directly for nucleic acids. In this review, we cover the current field of in silico docking to nucleic acids, available programs, as well as challenges faced in the field. Graphical abstract Image 1 Highlights • Docking to Nucleic Acids is a Promising Strategy for Drug Design. • Docking programs developed for Nucleic Acids are still rare. • Docking program developers are facing major challenges when considering nucleic acids. [ABSTRACT FROM AUTHOR]

Abstract: A highly selective phosphine-based ruthenium catalyst system efficiently catalyzes the direct amination of alcohols with aliphatic tertiary amines, yielding unsymmetric tertiary amines in yields up to 87%. Ligand and solvent both affect the reaction yields significantly. The reaction can be performed with a wide variety of functionalities. [Copyright &y& Elsevier]

• Established an animal model of NMOSD with core pathological changes. • Facilitated brain delivery of NMO-IgG by MELFUS in EAE mice. • Applying a considerably lower dose of human NMO-IgG (100 µg). • Pathological changes included loss of AQP4 and GFAP, human IgG and complement deposition, and demyelination. Although optic neuritis and myelitis are the core clinical characteristics of neuromyelitis optica spectrum disorders (NMOSD), appropriate animal models of NMOSD with myelitis and optic neuritis are lacking. we developed a mouse model of NMOSD by intravenously injecting 100 µg neuromyelitis optica immunoglobulin G antibody (NMO-IgG) and complement into experimental allergic encephalomyelitis (EAE) mice after reversible blood-brain barrier (BBB) opening by microbubble-enhanced low-frequency ultrasound (MELFUS). Animals were assessed by histopathology. We found noticeable inflammation and demyelination concomitant with the loss of aquaporin-4 (AQP4) and glial fibrillary acidic protein (GFAP) expression in the spinal cord, brain and optic nerve, as well as human IgG and C9neo deposition. Thus, with the help of MELFUS, we established an NMOSD mouse model with the core lesions of NMOSD by applying a considerably lower dose of human NMO-IgG, which may help identify the pathogenesis and facilitate the development of other neuroimmune disease models in the future. [ABSTRACT FROM AUTHOR]

• Fe cations were successfully introduced into AgBr lattice. • The Fe-doped AgBr photocatalyst exhibited excellent photocatalytic performance. • Introducing Fe accelerated charge separation and transfer in AgBr microspheres. • The charge distribution of samples was explored by DFT. • ·O2- was the main active species in the photocatalytic process. In this work, a novel Fe-doped AgBr microsphere photocatalyst was synthesized. The analysis of XRD, XPS, ICP and SEM distinctly demonstrated that the Fe ions were successfully doped into AgBr lattice. Under simulated solar light, the photocatalytic performance of organic contaminants rhodamine B (RhB) and ciprofloxacin (CIP) was considerably improved by Fe-doped AgBr. Notably, FA-3 (the molar ratio of Fe/Ag was 0.18 %), as the optimal photocatalyst, degraded nearly 100 % of RhB within 40 min, while AgBr only degraded 35 % of RhB. Moreover, the sample performed significantly enhanced mineralization ability, excellent degradation performance under different initial PH conditions, and stable photocatalytic ability after three cycles. Doping Fe ions modified the band structure of AgBr, introduced impurity levels to provide new electron transfer channels, and promoted the charge separation and transfer in AgBr semiconductors. This work provides an idea for the efficient degradation of organic pollutants by doping metal cations modified semiconductor photocatalysts. [Display omitted] [ABSTRACT FROM AUTHOR]

There is so far a paucity of data about allergen component-resolved diagnosis, and the prevalence of grass pollen allergen components in China, in contrast to those from western countries. Even in this country, allergies to grass pollen allergen components in the vast south are inadequately described. This study aimed to determine the major sensitizing grass pollens in Guangzhou, the largest city in Guangdong province of southern China. Included in this study were 258 patients having allergic rhinitis with or without asthma and 88 healthy controls. ImmunoCap100 was used to examine the serum samples for sIgE to Bermuda, Timothy, and Humulus scandens . Subjects who tested positive were further examined for sIgE to Bermuda antigen Cyn d 1, Timothy antigens Phl p 1/4/5/6/7/11/12, and CCD. The relationship of grass pollen allergy to specific antigen sensitization was assessed. As a result, 22.5% of patients with allergic rhinitis and/or asthma were positive for Bermuda-sIgE, 13.6% for Timothy-sIgE, and 7.0% for Humulus scandens -sIgE. These patients were more likely to be sensitized compared with controls ( P < 0.001). Of the Bermuda-sIgE positive patients, 53.4% were Cyn d 1 positive and 60.3% were Timothy-sIgE positive. Of the Timothy positive patients, 100% were positive for Phl p 4, 17.1% were positive for Phl p 1 and 8.6% tested positive for Phl p 5/6/7/11/12. Patients with high Bermuda-sIgE levels were more likely to be positive for other grasses. In 41.4% of Bermuda grass positive patients, CCD-sIgE was also positive. Sensitization to Phl p 4 was significantly correlated with CCD ( r s = 0.928).In summary, we found that these southern Chinese patients with allergic rhinitis and/or asthma tested positive for Bermuda, Timothy, and Humulus scandens IgE. A high Bermuda-sIgE level may predict sensitization to other grasses. Correlations between sensitization to CCD and grass pollen allergens suggested a likelihood of cross-reactivity. Further in vitro inhibition assays are required to confirm this relationship. [ABSTRACT FROM AUTHOR]

Abstract: A palladium-catalyzed desulfitative conjugate addition of sodium sulfinates with α,β-unsaturated carbonyl compounds is described. The reaction showed very good selectivity and tolerated a wide range of functionalities under an atmosphere of argon. [Copyright &y& Elsevier]