MOESM2 of Cheminformatics analysis of the AR agonist and antagonist datasets in PubChem

Additional file 2: Table S2. Exclusive active scaffolds for the AR agonists and antagonists

DataSheet1_Active crustal deformation model of the Fen–Wei rift zone, North China: Integration of geologic, geodetic, and stress direction datasets.docx

The Fen–Wei rift zone (FWRZ) of North China is an important zone of active crustal deformation representing a transition from extrusion tectonics related to the Tibetan Plateau to subduction tectonics related to the potential far-field influence of the west Pacific plate. In this study, we determined the kinematic constraints of active crustal deformation in the FWRZ, which are fundamental for forecasting seismicity. NeoKinema, a kinematic finite-element model, was employed to estimate the long-term fault slip rates, distributed crustal deformation field, and on- and off-fault strain-rate fields in the FWRZ by fitting updated geological fault slip rate, geodetic GPS velocity, and principal compressive stress direction datasets. Our results show that the FWRZ is a characteristic low-strain kinematic setting, with most active faults exhibiting slip rates of less than 1 mm/a. The total sinistral shear rate from the southern Ordos block to the Qinling Mountains is approximately 1 mm/a, indicating limited tectonic extrusion along the EW-trending Qinling Mountains. Additionally, the central Shanxi rift exhibits prominent dextral shear of ∼0.5 mm/a that decreases toward its north and south ends, corresponding to crustal extension of 1.1–1.2 mm/a in the Datong and Yuncheng basins, respectively. However, this significant crustal extension cannot be solely attributed to terminal effects caused by dextral shear in the central Shanxi rift. A comparison between predicted seismicity and historical earthquake records reveals some remarkable seismic gaps, particularly in the Datong, Hancheng, and Yuncheng basins, indicating higher seismic potential in these locations. This study provides insights into the long-term crustal deformation processes and regional seismic potential of the FWRZ.</p

MOESM4 of Cheminformatics analysis of the AR agonist and antagonist datasets in PubChem

Additional file 4: Table S4. Compounds reported as active in both AR agonist and antagonist screens

Additional file 2 of Genome-wide survey of the dehydrin genes in bread wheat (Triticum aestivum L.) and its relatives: identification, evolution and expression profiling under various abiotic stresses

Additional file 2

Table1_Deep Electrical Structure of the Langshan Mountain-Linhe Basin Area on the Northwest Edge of the Ordos Block, China.DOCX

A series of fault depression structures have developed around the Ordos Block. The Langshan Mountain-Linhe Basin area (LLA), located on the northwest edge of the Ordos Block, is a typical, normal tension fault system. A geological survey shows that the Langshan Piedmont fault (LPF) in this area has a large slip rate and indicates risk of earthquake preparation. Broadband magnetotelluric (MT) exploration research was recently carried out across the LLA in the NW–SE direction, and the three-dimensional deep electrical structure thus obtained revealed that the LPF in the LLA is an evident electrical boundary zone on the whole crustal scale and is the main boundary fault of the primary structural block of the Alxa and Ordos Blocks. The MT results also show that the Linhe Basin and Ordos Block belong to the same tectonic basement. The Linhe and Dengkou faults belong to the internal faults of the Ordos Block. The upper crust of the Langshan Mountain on the west side of LPF is characterized by high-resistivity, the middle and lower crust have a low-resistivity layer, and the Linhe Basin on the east side has a Cenozoic low-resistivity sedimentary layer of approximately 10 km thick, which reveals that the Linhe Basin is a faulted basin with sedimentary thickness around the Ordos Block. This indicates that the LLA has experienced continuous and strong tension, normal fault depression sedimentary activities since the Cenozoic era. The current Global Positioning System velocity field shows that there is an apparent NW–SE acceleration zone in the LLA. The leveling data indicate that Linhe Basin shows a subsidence trend relative to the Ordos Block, indicating that the area is undergoing continuous NW–SE tension and faulting. It is speculated that there is a risk of earthquake preparation in the LPF.</p

DataSheet1_Deep Electrical Structure of the Langshan Mountain-Linhe Basin Area on the Northwest Edge of the Ordos Block, China.ZIP

A series of fault depression structures have developed around the Ordos Block. The Langshan Mountain-Linhe Basin area (LLA), located on the northwest edge of the Ordos Block, is a typical, normal tension fault system. A geological survey shows that the Langshan Piedmont fault (LPF) in this area has a large slip rate and indicates risk of earthquake preparation. Broadband magnetotelluric (MT) exploration research was recently carried out across the LLA in the NW–SE direction, and the three-dimensional deep electrical structure thus obtained revealed that the LPF in the LLA is an evident electrical boundary zone on the whole crustal scale and is the main boundary fault of the primary structural block of the Alxa and Ordos Blocks. The MT results also show that the Linhe Basin and Ordos Block belong to the same tectonic basement. The Linhe and Dengkou faults belong to the internal faults of the Ordos Block. The upper crust of the Langshan Mountain on the west side of LPF is characterized by high-resistivity, the middle and lower crust have a low-resistivity layer, and the Linhe Basin on the east side has a Cenozoic low-resistivity sedimentary layer of approximately 10 km thick, which reveals that the Linhe Basin is a faulted basin with sedimentary thickness around the Ordos Block. This indicates that the LLA has experienced continuous and strong tension, normal fault depression sedimentary activities since the Cenozoic era. The current Global Positioning System velocity field shows that there is an apparent NW–SE acceleration zone in the LLA. The leveling data indicate that Linhe Basin shows a subsidence trend relative to the Ordos Block, indicating that the area is undergoing continuous NW–SE tension and faulting. It is speculated that there is a risk of earthquake preparation in the LPF.</p

Additional file 1 of Genome-wide survey of the dehydrin genes in bread wheat (Triticum aestivum L.) and its relatives: identification, evolution and expression profiling under various abiotic stresses

Additional file 1

Combined 3D-QSAR, Molecular Docking, and Molecular Dynamics Study on Piperazinyl-Glutamate-Pyridines/Pyrimidines as Potent P2Y₁₂ Antagonists for Inhibition of Platelet Aggregation

An unusually large data set of 397 piperazinyl-glutamate-pyridines/pyrimidines as potent orally bioavailable P2Y12 antagonists for inhibition of platelet aggregation was studied for the first time based on the combination of three-dimensional quantitative structure–activity relationship (3D-QSAR), molecular docking, and molecular dynamics (MD) methods. The comparative molecular field analysis (CoMFA) and comparative molecular similarity index analysis (CoMSIA) studies have been performed with a training set of 317 compounds, estimating three superimposition methods. The best CoMFA and CoMSIA models, derived from superimposition I, shows leave-one-out cross-validation correlation coefficients (Q2) of 0.571 and 0.592 as well as the conventional correlation coefficients (R2ncv) of 0.814 and 0.834, respectively. In addition, the satisfactory results, based on the bootstrapping analysis and 10-fold cross-validation, further indicate the highly statistical significance of the optimal models. The external predictive abilities of these models were evaluated using a prediction set of 80 compounds, producing the predicted correlation coefficients (R2pred) of 0.664 and 0.668, respectively. The key amino acid residues were identified by molecular docking, and the stability and rationality of the derived molecular conformations were also validated by MD simulation. The good concordance between the docking results and CoMFA/CoMSIA contour maps provides helpful clues about the rational modification of molecules in order to design more potent P2Y12 antagonists. We hope the developed models could provide some instructions for further synthesis of highly potent P2Y12 antagonists

Combined 3D-QSAR, Molecular Docking, and Molecular Dynamics Study on Piperazinyl-Glutamate-Pyridines/Pyrimidines as Potent P2Y₁₂ Antagonists for Inhibition of Platelet Aggregation

An unusually large data set of 397 piperazinyl-glutamate-pyridines/pyrimidines as potent orally bioavailable P2Y12 antagonists for inhibition of platelet aggregation was studied for the first time based on the combination of three-dimensional quantitative structure–activity relationship (3D-QSAR), molecular docking, and molecular dynamics (MD) methods. The comparative molecular field analysis (CoMFA) and comparative molecular similarity index analysis (CoMSIA) studies have been performed with a training set of 317 compounds, estimating three superimposition methods. The best CoMFA and CoMSIA models, derived from superimposition I, shows leave-one-out cross-validation correlation coefficients (Q2) of 0.571 and 0.592 as well as the conventional correlation coefficients (R2ncv) of 0.814 and 0.834, respectively. In addition, the satisfactory results, based on the bootstrapping analysis and 10-fold cross-validation, further indicate the highly statistical significance of the optimal models. The external predictive abilities of these models were evaluated using a prediction set of 80 compounds, producing the predicted correlation coefficients (R2pred) of 0.664 and 0.668, respectively. The key amino acid residues were identified by molecular docking, and the stability and rationality of the derived molecular conformations were also validated by MD simulation. The good concordance between the docking results and CoMFA/CoMSIA contour maps provides helpful clues about the rational modification of molecules in order to design more potent P2Y12 antagonists. We hope the developed models could provide some instructions for further synthesis of highly potent P2Y12 antagonists

Ligand as Buffer for Improving Chemical Stability of Coordination Polymers

Chemical stability is one of the key concerns in coordination polymers (CPs). However, technologies to protect CPs against acidic or alkaline aqueous environments have yet to be implemented. Herein we demonstrate an approach for improving the pH stability by utilizing the ligand salt as buffering site to modify the unsaturated coordination sites of CPs. For the selective one-dimensional CP Eu–d-DBTA (d-H2DBTA = d-O,O′-dibenzoyltartaric acid) with a pH stability range of 6–8, the introduction of the ligand salt Na–d-DBTA extends the pH stability interval from 3 to 11. Crystallographic structure data reveal the formation of a Eu/Na–d-DBTA dynamic structure with Na–d-DBTA buffer sites on the Eu–O cluster of the Eu–d-DBTA skeleton. Benefiting from the dynamic single-crystal-to-single-crystal transformation, the buffer sites protect the skeleton from the impact of the acidic or alkaline aqueous environment. In addition, Eu/Na–d-DBTA produces stable photoluminescence properties and selective responses toward l-tryptophan (l-Trp) and further toward l-lysine (l-Lys) over the whole buffer capacity range of 3–11. Noticeably, other Ln/Na–d-DBTA CPs and star metal–organic frameworks also exhibit pH stability improvement when the ligand-as-buffer technology is used, which is significant for developing advanced inorganic–organic hybrid materials with superior functionality