Search

Iodine was relatively enriched in the sedimentary phosphorite that formed during the Doushantuo period of Late Ediacaran, South China, especially in the Central of Guizhou Province, Southwest China. The resources of the associated iodine in the phosphorite are extremely high. The analysis and test of elements such as iodine in the phosphorus-bearing rock series reveal that iodine occurs only in the phosphorite and the iodine has positive correlation with PO and CaO which are the main components of apatite, while has negative correlation with major oxides including MgO, NaO, FeO, TiO and KO, which showed that the iodine is mainly rich in phosphorite. Meanwhile, it was observed that the iodine content is the highest in the gray-white clastic phosphorite, but is relatively low in the gray-black carbonaceous phosphorite. Discussion of the sedimentary environment in the research area showed that the gray, gray-white nest-like, particle-like, and fragmental algae-enriched phosphorite feature the most abundant iodine element, with the average content of 59 mg kg and the maximum value of 98 mg kg. The compacted blocky phosphorite deposited in the neritic marine basin facies only has trace iodine, maybe due to the impact on the iodine absorption caused by the inhibition of algae propagation under anaerobic and reduction conditions. Results of correlation analysis illustrate that the relationship between iodine and the number of algae was suggested. Based on the aforementioned regulations and conditions for the iodine concentration in the phosphorite of the Late Edicanran Doushantuoian, the main iodine-enriched of ore, ore type, and facies belt were considered biogenic apatite, clastic phosphorite, and neritic marine platform facies, respectively. [ABSTRACT FROM AUTHOR]

The evolution of the global sulfur isotope curve was plotted based on the δ 34S values of evaporates resultant from oceanic evaporation. In the long period of geological history the δ 34S values showed obvious peaks for three times during the process of ancient oceans’ sulfur isotope evolution, namely the Early Cambrian (+30‰), the Late Devonian (+25‰) and the Permian-Triassic transition interval (+17‰), but the causes of the abnormal rise of sulfur isotopic values during the geological period are still in question. In this paper, 18 samples collected from a large Devonian barite deposit from Zhenning County were analyzed to determine their δ 34S values, revealing that the 18 samples have very high δ 34S values (δ 34S=41.88‰–+68.39‰), with an average close to 56.30‰, which are higher than the isotopic values of contemporary sulfates (+17‰–+25‰). A comparative analysis was conducted of the emerging of high δ 34S barite deposits (from Cambrian and Devonian) and the δ 34S variation curves of the ancient oceans. The results indicate that the time when the obvious peaks of δ 34S values appeared and the time of massive sedimentation of high δ 34S barite deposits are very close to each other, which, in our opinion, is not a coincidence. There may exist some correlations between the sulfur isotope evolution of ancient oceans during the diverse periods of geological history and the massive sedimentation of high δ 34S barite deposits. Therefore, it is inferred that perhaps it was the massive sedimentation of high δ 34S barites that caused the sharp rise of δ 34S values in a short period of time. [ABSTRACT FROM AUTHOR]

The Nibao gold deposit, which includes both fault-controlled and strata-bound gold orebodies, constitutes an important part of the Yunnan–Guizhou–Guangxi "Golden Triangle" region. Defining the mineralization age of these gold orebodies may provide additional evidence for constraining the formation ages of low-temperature orebodies and their metallogenic distribution in South China. Petrographic studies of gold-bearing pyrites and ore-related quartz veins indicate that these pyrites coexist with quartz or filled in vein-like quartz, which suggests a possible genetic relationship between the two from Nibao gold deposit. Minerals chemistry shows that Rb and Sr are usually hosted in fluid inclusions in quartz ranging from 0.0786 to 2.0760 ppm and 0.1703 to 2.1820 ppm, respectively. The Rb–Sr isotopic composition of gold-bearing quartz-hosted fluid inclusions from the Nibao gold deposit were found to have Rb–Sr isochron ages of 142 ± 3 and 141 ± 2 Ma for both fault-controlled and strata-bound orebodies, respectively, adding more evidence to previous studies and thus revealing a regional gold mineralization age of 148–134 Ma. These results also confirm the Middle-Late Yanshanian mineralizing events of Carlin-type gold deposits in Yunnan, Guizhou, and Guangxi Provinces of Southwest China. In addition, previous studies indicated that antimony deposits in the region which were formed at ca. 148–126 Ma have a close affinity with gold deposits. This illustrates that the regional low-temperature hydrothermal gold mineralization is related in space and time to the Yanshanian (ca. 146–115 Ma) magmatic activity. Specifically, the large-scale gold and antimony mineralization are considered to be inherently related to mantle-derived mafic and ultramafic magmatic rocks associated with an extensional tectonic environment. Based on the initial 87Sr/86Sr ratios of 0.70844 ± 0.00022 (2σ) and 0.70862 ± 0.00020 (2σ) for gold-bearing quartz veins from fault-controlled and strata-bound gold orebodies, respectively, at the Nibao gold deposit, as well as the C, H, O, and S isotopic characteristics of gold deposits located in the Golden Triangle region, we suggest that the mantle-derived material can be involved in the formation of the Nibao gold deposit and that the ore-forming fluid can be derived from a mixed crust–mantle source. [ABSTRACT FROM AUTHOR]

Treatments of inflammatory bowel disease (IBD) are diverse, but their efficacy is limited, and it is therefore urgent to find better therapies. Controlling mucosal inflammation is a must in IBD drug treatment. The occurrence of anti-tumor necrosis factor α (TNF-α) monoclonal antibodies has provided a safer and more efficacious therapy. However, this kind of treatment still faces failure in the form of loss of response. β-Carboline alkaloids own an anti-inflammatory pharmacological activity. While Kumujan B contains β-carboline, its biological activity remains unknown. In this study, we attempted to determine the anti-inflammatory effects of Kumujan B using both the TNF-α- induced in vitro inflammation and DSS-induced in vivo murine IBD models. Our data show that Kumujan B attenuated the expression of interleukin 1β (IL-1β) and interleukin 6 (IL-6) induced by TNF-α in mouse peritoneal macrophages. Kumujan B suppressed c-Jun N-terminal protein kinases (JNK) signaling, especially c-Jun, for anti-inflammatory response. Furthermore, Kumujan B promoted K11-linked ubiquitination and degradation of c-Jun through the proteasome pathway. In an in vivo study, Kumujan B inhibited the expression of IL-1β, IL-6, and TNF-α and improved the colon barrier function in dextran sulfate sodium salt (DSS)-induced experimental mice colitis. Kumujan B exhibited in vivo and in vitro anti-inflammatory effects, making it a potential therapeutic candidate for treating IBD., Competing Interests: The authors declare that the research was conducted in the absence of any commercial or financial relationships that could be construed as a potential conflict of interest., (Copyright © 2024 Li, Di, Li, Zhao, Wu, Xiao, Tang, Huang, Chen, Chen, Gao, Gao, Xiao and Chen.)

Structure-based drug design depends on the detailed knowledge of the three-dimensional (3D) structures of protein-ligand binding complexes, but accurate prediction of ligand-binding poses is still a major challenge for molecular docking due to deficiency of scoring functions (SFs) and ignorance of protein flexibility upon ligand binding. In this study, based on a cross-docking dataset dedicatedly constructed from the PDBbind database, we developed several XGBoost-trained classifiers to discriminate the near-native binding poses from decoys, and systematically assessed their performance with/without the involvement of the cross-docked poses in the training/test sets. The calculation results illustrate that using Extended Connectivity Interaction Features (ECIF), Vina energy terms and docking pose ranks as the features can achieve the best performance, according to the validation through the random splitting or refined-core splitting and the testing on the re-docked or cross-docked poses. Besides, it is found that, despite the significant decrease of the performance for the threefold clustered cross-validation, the inclusion of the Vina energy terms can effectively ensure the lower limit of the performance of the models and thus improve their generalization capability. Furthermore, our calculation results also highlight the importance of the incorporation of the cross-docked poses into the training of the SFs with wide application domain and high robustness for binding pose prediction. The source code and the newly-developed cross-docking datasets can be freely available at https://github.com/sc8668/ml_pose_prediction and https://zenodo.org/record/5525936 , respectively, under an open-source license. We believe that our study may provide valuable guidance for the development and assessment of new machine learning-based SFs (MLSFs) for the predictions of protein-ligand binding poses., (© 2021. The Author(s).)

Proteolysis-targeting chimeras (PROTACs), which selectively degrade targeted proteins by the ubiquitin-proteasome system, have emerged as a novel therapeutic technology with potential advantages over traditional inhibition strategies. In the past few years, this technology has achieved substantial progress and two PROTACs have been advanced into phase I clinical trials. However, this technology is still maturing and the design of PROTACs remains a great challenge. In order to promote the rational design of PROTACs, we present PROTAC-DB, a web-based open-access database that integrates structural information and experimental data of PROTACs. Currently, PROTAC-DB consists of 1662 PROTACs, 202 warheads (small molecules that target the proteins of interest), 65 E3 ligands (small molecules capable of recruiting E3 ligases) and 806 linkers, as well as their chemical structures, biological activities, and physicochemical properties. Except the biological activities of warheads and E3 ligands, PROTAC-DB also provides the degradation capacities, binding affinities and cellular activities for PROTACs. PROTAC-DB can be queried with two general searching approaches: text-based (target name, compound name or ID) and structure-based. In addition, for the convenience of users, a filtering tool for the searching results based on the physicochemical properties of compounds is also offered. PROTAC-DB is freely accessible at http://cadd.zju.edu.cn/protacdb/., (© The Author(s) 2020. Published by Oxford University Press on behalf of Nucleic Acids Research.)

Inhibitors that form covalent bonds with their targets have traditionally been considered highly adventurous due to their potential off-target effects and toxicity concerns. However, with the clinical validation and approval of many covalent inhibitors during the past decade, design and discovery of novel covalent inhibitors have attracted increasing attention. A large amount of scattered experimental data for covalent inhibitors have been reported, but a resource by integrating the experimental information for covalent inhibitor discovery is still lacking. In this study, we presented Covalent Inhibitor Database (CovalentInDB), the largest online database that provides the structural information and experimental data for covalent inhibitors. CovalentInDB contains 4511 covalent inhibitors (including 68 approved drugs) with 57 different reactive warheads for 280 protein targets. The crystal structures of some of the proteins bound with a covalent inhibitor are provided to visualize the protein-ligand interactions around the binding site. Each covalent inhibitor is annotated with the structure, warhead, experimental bioactivity, physicochemical properties, etc. Moreover, CovalentInDB provides the covalent reaction mechanism and the corresponding experimental verification methods for each inhibitor towards its target. High-quality datasets are downloadable for users to evaluate and develop computational methods for covalent drug design. CovalentInDB is freely accessible at http://cadd.zju.edu.cn/cidb/., (© The Author(s) 2020. Published by Oxford University Press on behalf of Nucleic Acids Research.)

We report an approach to the chemical engineering of the single-walled carbon nanotube (SWNT)-polymer interfacial interaction in a nylon 6 graft copolymer composite which is based on the degree of SWNT functionality. Continuous fibers are drawn from composites fabricated from the in situ polymerization of caprolactam with SWNTs possessing a range of carboxylic acid (SWNT-COOH) and amide (SWNT-CONH(2)) functionalities. Mechanical performance evaluation of the composite fibers shows that a high concentration of the carboxylic acid functional groups leads to a stronger SWNT-nylon interfacial interaction, as reflected in greater values of the Young's modulus and mechanical strength. Replacement of the COOH group by CONH(2) in the SWNT starting material changes the grafting polymerization chemistry, thereby leading to the covalent attachment of longer graft copolymer chains to the SWNTs, and alters the composite morphology while increasing the composite flexibility and toughness.