RNAGCN: RNA tertiary structure assessment with a graph convolutional network

RNAs play crucial and versatile roles in cellular biochemical reactions. Since experimental approaches of determining their three-dimensional (3D) structures are costly and less efficient, it is greatly advantageous to develop computational methods to predict RNA 3D structures. For these methods, designing a model or scoring function for structure quality assessment is an essential step but this step poses challenges. In this study, we designed and trained a deep learning model to tackle this problem. The model was based on a graph convolutional network (GCN) and named RNAGCN. The model provided a natural way of representing RNA structures, avoided complex algorithms to preserve atomic rotational equivalence, and was capable of extracting features automatically out of structural patterns. Testing results on two datasets convincingly demonstrated that RNAGCN performs similarly to or better than four leading scoring functions. Our approach provides an alternative way of RNA tertiary structure assessment and may facilitate RNA structure predictions. RNAGCN can be downloaded from https://gitee.com/dcw-RNAGCN/rnagcn.     

Design,synthesis and evaluation of novel dehydroabietic acid-dithiocarbamate hybrids as potential multi-targeted compounds for tumor cytotoxicity

In the present study, novel representatives of the important group of biologically-active, dehydroabietic acid-bearing dithiocarbamate moiety, were synthesized and characterized by ¹H NMR, ¹³C NMR, HR-MS. The in vitro antiproliferative activity evaluation (MTT) indicated that these compounds exhibited potent inhibitory activities in various cancer cell lines (HepG-2, MCF-7, HeLa, T-24, MGC-803). Particularly, compound III-b possessed extraordinary cytotoxicity with low micromolar IC₅₀ values ranging from 4.07 to 38.84 µM against tested cancer cell lines, while displayed weak cytotoxicity on two normal cell lines (LO-2 and HEK 293 T). Subsequently, the potential mechanisms of representative compound III-b were elementarily investigated by Transwell experiment, which showed III-b can inhibit cancer cells migration. Annexin-V/PI dual staining showed that the compound can induce HepG-2 cells apoptosis in a dose-dependent manner. Meanwhile this apoptosis may be related to the upregulated protein expression of cleaved-caspase 3, cleaved-caspase 9, Bax and downregulated of Bcl-2 indicated by Western Blot. Later study further confirmed that ROS levels in HepG-2 cells increased significantly with the rise of concentrations. In addition, through the network pharmacology data analyzing, the core targets and signaling pathways of compound III-b for treatment of liver neoplasms were forecasted. Molecular docking model showed that compound III-b had high affinity with hub targets (CASP3, EGFR, HSP90AA1, MAPK1, ERBB2, MDM2), suggesting that compound III-b might target the hub protein to modulate signaling activity. Taken together, these data indicated that dehydroabietic acid structural modification following the “Molecular hybridization” principle is a feasible way to discover the potential multi-targeted antitumor compounds.     

Electronic structures of CO adsorbed Pt-skin surface on Pt–Co and Pt–Ni alloys

By using angle resolved photoemission spectroscopy, we investigate the electronic structures of Pt-skin layer of Pt–Co and Pt–Ni alloys with CO molecules on the surface. Measured Fermi surface maps and band dispersions reflect the signatures of chemical bonding between Pt-skin layer and CO molecules. Furthermore, the degree of chemical bonding strength of CO molecules, estimated from the energy shift of the participating bands, is found to be reduced on both Pt bimetallic alloys. Our results show how the surface band structure of Pt bimetallic alloys is modified with molecular orbitals of CO molecules on the surface, revealing the important role of the electronic structure in the determination of chemical properties of bimetallic alloys.     

p-Adic函数空间上Hardy型算子的多线性交换子估计

在p-adic域上研究分数次Hardy型算子与CMO(Q_p~n)函数生成的多线性交换子,建立了交换子在Lebesgue空间和Herz空间上的有界性.对Hardy算子的多线性交换子也得到了相应的结果.     

1,3,5-三(羧基甲氧基)苯镍配位聚合物的合成、晶体结构及性质研究

采用溶剂热法,1,3,5-三(羧基甲氧基)苯为定向配体和乙酸镍反应构筑了一个新型的金属配位聚合物[Ni(TB)₂(H₂O)₂]_n·2H₂O,其中H₃TB=1,3,5-三(羧基甲氧基)苯,通过元素分析、IR及X射线单晶衍射对配合物结构进行表征,并研究其荧光性质、热稳定性及Hirshfeld表面作用力。单晶结构分析表明,该配合物属于三斜晶系,空间群$P \overline{1}$,配合物中心离子Ni(Ⅱ)分别与来自两个水分子上的氧原子及四个不同1,3,5-三(羧基甲氧基)苯配体的羧酸氧原子配位,形成六配位的NiO₆八面体构型,并通过与1,3,5-三(羧基甲氧基)苯配体的氧原子配位不断延伸形成具有孔洞结构的一维链状构型。配合物具有良好的荧光性能和热稳定性。Hirshfeld表面作用分析表明配合物分子中O…H/H…O作用占主导且占比为39.0%,而H…H的作用力占比为25.9%,O…O的作用力占比为13.6%。     

(Sm0.5Gd0.2Nd0.3)2(Hf0.3Ce0.7)2O7复合氧化物的热物理性能

为寻求新型热障涂层用陶瓷材料,本文采用高温固相烧结法制备了(Sm_0.5Gd_0.2Nd_0.3)₂(Hf_0.3Ce_0.7)₂O₇复合氧化物。利用XRD分析了其晶体结构,SEM分析其显微组织,膨胀仪测试其热膨胀性能,激光热导仪测试其热扩散系数。结果表明,成功制备了具有单一萤石晶体结构的(Sm_0.5Gd_0.2Nd_0.3)₂(Hf_0.3Ce_0.7)₂O₇复合氧化物。其显微组织结构致密,晶界清晰无其他相存在。由于复杂的元素组成和较大的原子量,其热导率明显低于7YSZ和Sm₂Ce₂O₇。其较低的热膨胀系数则归因于B位离子较小的离子半径,但其热膨胀系数依然满足热障涂层的要求。