BATMAN-TCM 2.0: an enhanced integrative database for known and predicted interactions between traditional Chinese medicine ingredients and target proteins.

Traditional Chinese medicine (TCM) is increasingly recognized and utilized worldwide. However, the complex ingredients of TCM and their interactions with the human body make elucidating molecular mechanisms challenging, which greatly hinders the modernization of TCM. In 2016, we developed BATMAN-TCM 1.0, which is an integrated database of TCM ingredient-target protein interaction (TTI) for pharmacology research. Here, to address the growing need for a higher coverage TTI dataset, and using omics data to screen active TCM ingredients or herbs for complex disease treatment, we updated BATMAN-TCM to version 2.0 (http://bionet.ncpsb.org.cn/batman-tcm/). Using the same protocol as version 1.0, we collected 17 068 known TTIs by manual curation (with a 62.3-fold increase), and predicted ∼2.3 million high-confidence TTIs. In addition, we incorporated three new features into the updated version: (i) it enables simultaneous exploration of the target of TCM ingredient for pharmacology research and TCM ingredients binding to target proteins for drug discovery; (ii) it has significantly expanded TTI coverage; and (iii) the website was redesigned for better user experience and higher speed. We believe that BATMAN-TCM 2.0, as a discovery repository, will contribute to the study of TCM molecular mechanisms and the development of new drugs for complex diseases.

The use of a semi-flexible bipyrimidyl ligand for the construction of azide-based coordination polymers: structural diversities and magnetic properties.

Using a semi-flexible quadritopic N-donor ligand, 5,5'-bipyrimidine (bpym), four new azide-based coordination polymers, {[Co2(bpym)(N3)4]·MeCN}n (1), [Co(bpym)(N3)2]n (2), [Mn(bpym)(N3)2]n (3) and {[Ni3(bpym)3(N3)6]·2H2O}n (4) were synthesized and structurally characterized. With bpym aciting as a planar µ4-bridging ligand, the resulting compound, 1, comprised a net-to-net 3D framework composed of two grid-like 44-subnets, Co(EE-N3)2-based and Co2(bpym)-based sheets, with a (4,6)-connected (42·64)(48·66·8)2 topology. Compound 2 adopted a 3D pillared-layer framework with a pts topology based on six-connected Co(ii) centers and four-connected twisted µ4-bpym ligands, while compound 3 adopted a 3D pillared-layer structure with a bcu topology based on Co(EE-N3)2-based 44-layers and two-connected twisted µ2-bpym pillars. In contrast, compound 4 had a 2D layered structure composed of 1D Ni(ii) chains with alternating double EE-N3 and double EO-N3 bridges in an EE-EE-EO sequence and two-connected bpym linkers. The magnetic properties of 1-4 were investigated. The findings indicate that 1 showed weak ferromagnetism due to spin-canted antiferromagnetism and long-range magnetic ordering with a critical temperature, TC = 12.6 K. In contrast, compound 2 exhibited weak ferromagnetism due to spin-canted antiferromagnetism and antiferromagnetic ordering. In compound 3, antiferromagnetic interactions dominated between the Mn(ii) centers through the EE-N3 bridges. In compound 4, the antiferromagnetic and ferromagnetic interactions were transmitted through double EE-N3 and double EO-N3 bridges, respectively, resulting in an AF-AF-F topological ferrimagnetic Ni(ii) chain. Furthermore, field-induced magnetic phase transitions of metamagnetism for 2 and 4 were also observed below TN = 3.6 K and 8.2 K, respectively.

Two New Three-Dimensional Pillared-Layer Co(II) and Cu(II) Frameworks Involving a [M2(EO-N3)2] Motif from a Semi-Flexible N-Donor Ligand, 5,5'-Bipyrimidin: Syntheses, Structures and Magnetic Properties.

Two new three-dimensional (3D) Co(II)- and Cu(II)-azido frameworks, [Co2(N3)4(bpym)2]n (1) and [Cu2(N3)4(bpym)]n (2), were successfully synthesized by introducing a semi-flexible N-donor ligand, 5,5'-bipyrimidin (bpym), with different bridging modes and orientations. Compounds 1 and 2 were structurally characterized by X-ray crystallography, IR spectroscopy, thermogravimetry and elemental analysis. Compounds 1 and 2 are 3D pillared-layer frameworks with double end-on (EO) azido bridged dinuclear motifs, [M2(EO-N3)2]. In Compound 1, the bpym ligands show trans µ2-bridging mode and the role as pillars to connect the Co(II)-azido layers, composed of [Co2(EO-N3)2] motifs and single end-to-end (EE) azido bridges, to a 3D network with BN topology. In contrast, in 2, the bpym ligand adopts a twisted µ4-bridging mode, which not only connects the adjacent [Cu2(EO-N3)2] units to a layer, but also functions as a pillar for the layers of the 3D structure. The structural diversities between the two types of architectures can be attributed to the coordination geometry preference of the metal ions (octahedral for Co2+ and square pyramidal for Cu2+). Magnetic investigations revealed that Compound 1 exhibits ferromagnetic-like magnetic ordering due to spin canting with a critical temperature, TC = 33.0 K, and furthers the field-induced magnetic transitions of metamagnetism at temperatures below TC. Compound 2 shows an antiferromagnetic ordering with TN = 3.05 K and a field-induced magnetic transition of spin-flop at temperatures below the TN.