Novel Inhibitors of 2′-O-Methyltransferase of the SARS-CoV-2 Coronavirus

The COVID-19 pandemic is still affecting many people worldwide and causing a heavy burden to global health. To eliminate the disease, SARS-CoV-2, the virus responsible for the pandemic, can be targeted in several ways. One of them is to inhibit the 2′-O-methyltransferase (nsp16) enzyme that is crucial for effective translation of viral RNA and virus replication. For methylation of substrates, nsp16 utilizes S-adenosyl methionine (SAM). Binding of a small molecule in the protein site where SAM binds can disrupt the synthesis of viral proteins and, as a result, the replication of the virus. Here, we performed high-throughput docking into the SAM-binding site of nsp16 for almost 40 thousand structures, prepared for compounds from three libraries: Enamine Coronavirus Library, Enamine Nucleoside Mimetics Library, and Chemdiv Nucleoside Analogue Library. For the top scoring ligands, semi-empirical quantum-chemical calculations were performed, to better estimate protein–ligand binding enthalpy. Relying upon the calculated binding energies and predicted docking poses, we selected 21 compounds for experimental testing.     

Guajamers A-I,Rearranged Polycyclic Phloroglucinol Meroterpenoids from Psidium guajava Leaves and Their Antibacterial Activity

Main observation and conclusion Eight new polycyclic phloroglucinol meroterpenoids guajamers A-H (1-8),a methylated benzoylphloroglucinol meroterpenoid guajamer...     

Relaxation dynamics of stretched polymer chains traced by shear induced Shish‐Kebab structure

We have developed a morphologic method to investigate the relaxation processing of the stretched polymer chains in melts, in which an atomic force microscope probe was used to shear the surface of an isotactic polypropylene melt to obtain the isolated shish‐kebab structure. We present the results of the time dependence of length of the isolated shish‐kebab structure and the stress dependence of the kebab density along the direction of shish in this paper. Our results demonstrate that the shear‐oriented polymer melts show the relaxation dynamics of worm‐like chain where the length deficit of the isolated shish‐kebab structure is scaled with the relaxation time as a power of 1/3. The melting behavior of shish‐kebab structure was also investigated. © 2013 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2013, 51, 907–914     

High-performance Cu/ZnO/Al2O3 catalysts for methanol steam reforming with enhanced Cu-ZnO synergy effect via magnesium assisted strategy

Methanol steam reforming (MSR) is an attractive approach to produce hydrogen for fuel cells.Due to the limited catalyst loading volume and frequent start-ups an...     

单行安置的算法

对一j= LSI/VLSI具有积木块的单元，rt卞L给出单f7安置的算法一般来说，给出矩形单元的相对位置后，须从Zw个状态中选出最优解.我们证明在单行安置时可归结为N个状态的问题，得到一种很有效的算法.此算i?;曾用Fortran语言编程并在IBM-PC机上通行，结果令人满意.     

An efficient approach for total synthesis of aminopropyl functionalized ganglioside GM1b

A highly efficient protocol for the synthesis of aminopropyl functionalized ganglioside GM1b has been described. The full protected ganglioside GM1b was obtained in 71% yield within 5 h. The key feature of the synthetic approach was the use of sialic acid donor that was with a C-5 trichloroacetamide moiety and with a dibenzyl phosphite residue as leaving group at the anomeric carbon. The sialyl donor gave high yields and excellent α-anomeric selectivities with a wide variety of glycosyl acceptors ranging from C-3 or C-6 hydroxyls of galactoside to C-6 hydroxyl of glucosaminoside by using TMSOTf as catalyst in a mixture solution of acetonitrile and methylene chloride.     

Synthesis of mikto‐topology star polymer containing one cyclic arm

Well‐defined mikto‐topology star polystyrene composed of one cyclic arm and four linear arms was synthesized by a combination of atom transfer radical polymerization (ATRP) and Cu‐catalyzed azide‐alkyne cycloaddition (CuAAC) click reaction. First, the bromine‐alkyne α,ω‐linear polystyrenes containing four hydroxyl groups protected with acetone‐based ketal groups were synthesized by ATRP of styrene using a designed initiator. Then, the bromine end‐group was converted to the azide and the linear polystyrene was cyclized intra‐molecularly by the CuAAC reaction. The four hydroxyl groups were released by deprotection and then esterified with 2‐bromoisobutyryl bromide to produce a cyclic polymer bearing four ATRP initiating units. By subsequent ATRP of styrene to grow linear polymers with the cyclic polystyrene as a macroinitiator, the mikto‐topology star polymers were prepared. © 2012 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem, 2012