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Background: Anti-Müllerian hormone (AMH) is secreted by granulosa cells in preantral follicles and small antral follicles. There is limited information about whether serum AMH levels are related to pregnancy outcomes during in vitro fertilization and embryo transfer (IVF-ET). The aim of this study was to provide a theoretical basis for improving pregnancy outcomes. Methods: A retrospective cohort study was conducted on infertile women who were treated at the Reproductive Centre of the Affiliated Hospital of Southwest Medical University between September 2018 and September 2019. The sample included 518 participants from Southwest China. The participants were divided into 2 groups according to their AMH level. Their data were retrieved from the medical records: days and dosage of gonadotropin (Gn) (one bottle equals 75 IU), the number of oocytes obtained, the number of oocytes in metaphase II (MII) and the number of high-quality embryos. The pregnancy outcomes were followed up and divided into two groups according to whether they were pregnant or not, with statistical analysis of the parameters related to the in vitro fertilization process performed separately. Results: Compared to a lower AMH level (AMH ≤ 1.1), a higher AMH level (AMH > 1.1) resulted in less total Gn (bottle) (P = 0.00 < 0.05) and a lower starting Gn (IU) (P = 0.00 < 0.05), while the number of oocytes obtained,MII,cleavages and high-quality embryos were higher (P = 0.00 < 0.05). The participants' pregnancy outcomes (ectopic pregnancy, miscarriage, singleton, twin, multiple births) were found to not be predictable by AMH through ROC curves (P = 0.980, 0.093, 0.447, 0.146, 0.526, and 0.868 > 0.05). For participants in the pregnancy group, although AMH was lower in the nonpregnant participants(P = 0.868 > 0.05), the difference was not statistically significant, and the correlation coefficients between the two groups suggested no differences in the IVF process, except for the starting Gn (IU) (P = 0.038 < 0.05). Conclusion: AMH has clinical application value in predicting ovarian reserve function, providing guidance and suggestions for the specific formulation of ovulation promotion programs with assisted reproductive technology, but it cannot effectively predict the outcome of clinical pregnancy. Plain language summary: Compared with traditional parameters, including FSH, LH, E2, INH-B and AFC, for predicting outcomes of pregnancy during ART, AMH has good repeatability, strong stability and little fluctuation during different periods of the menstrual cycle, which has stronger clinical application value. However, there is limited information about whether serum AMH levels are related to pregnancy outcomes after in vitro fertilization and embryo transfer (IVF-ET). This research examined the ability of AMH levels to predict pregnancy outcomes following assisted reproductive techniques. A retrospective cohort study on 518 infertile women treated at the Affiliated Hospital of Southwest Medical University between September 2018 and September 2019 was conducted. The higher AMH (AMH > 1.1) group had less total Gn (bottle) (35 (25–44) vs. 42 (36–50.8), P = 0.00 < 0.05) and a lower starting Gn (IU) ((225 (150–300) vs. 300 (225–300), P = 0.00 < 0.05), while the numbers of oocytes obtained,the numbers of MII,the numbers of cleavages and the numbers of high-quality embryos were greater (P = 0.00 < 0.05).The participants' pregnancy outcome (ectopic pregnancy, miscarriage, singleton, twin, multiple births) could not be predicted by AMH as shown through ROC curves (P > 0.05). For participants in the pregnancy group, the difference in the starting Gn (IU) was statistically significant (IU) (225 (150–300) vs. 225 (187.5–300), P = 0.038 < 0.05). Although AMH was lower in the nonpregnant participants (3.630 (1.940–6.110) vs. 3.750 (1.960–5.885), P = 0.868 > 0.05), the difference was not statistically significant, and the correlation coefficients between the two groups suggested no difference in the IVF process. These findings suggest that AMH has clinical application value in predicting ovarian reserve function, providing guidance and suggestions for the specific IVF protocol, but it cannot effectively predict the outcome of clinical pregnancy. [ABSTRACT FROM AUTHOR]

Low-dimensional hybrid lead halides have emerged as new-generation optoelectronic materials due to their compelling photoluminescence properties, and it is significant to explore new type of hybrid halides to diversify the photophysical performances. Herein, by using different kinds of organic cations as structural decoration strategies, we designed two new lead bromides, namely [MeBAPIm]2Pb3Br12 (1) ([MeBAPIm] = 2-methyl-1,3-bis (3-aminopropyl) imidazolidine) and [PMDPTA]2Pb3Br12 (2) (PMDPTA = pentamethyldipropene triamine), via a facile solvothermal reaction. Both the structures of these hybrids contain the same linear [Pb3Br12]6− trimers based on face-shared [PbBr6] octahedrons. Upon UV light excitation, compound 1 displays broadband yellow light emission covering the entire visible spectra with a promising photoluminescence quantum efficiency (PLQE) of 4.57%. The broadband light emission can be ascribed to the self-trapped excitons based on systematical characterizations including steady-state, temperature-dependent and time-resolved emission spectra. The white light emitting device can also be easily fabricated by coating the sample of compound 1 on a blue light chip. [ABSTRACT FROM AUTHOR]

Abstract: Two cobalt(II) oxaporphyrins (OTPPCoCl and OTPPCoSbF6) are synthesized in this work and are characterized, including by X‐ray crystallography. Both complexes are tested as catalysts in the copolymerization of propylene oxide (PO)/cyclohexene oxide (CHO) and CO2. Polycarbonate is obtained in CHO/CO2 copolymerization with OTPPCoCl as a catalyst, whereas in the case of PO, cyclic carbonate (CC) is majorly formed. An anion exchange from Cl− to SbF6− of the cobalt(II) oxaporphyrin leads to a drastic change in the product selectivity: sole polyether is afforded for both epoxides. The polyether formation by OTPPCoSbF6 is postulated to proceed via a cationic mechanism. Further, an equivalent admixture of OTPPCoCl and OTPPCoSbF6 allows the formation of poly(propylene carbonate). In this copolymerization, the latter catalyst acts as a PO activator, while OTPPCoCl functions as the initiator. In addition, density functional theory (DFT) calculations reveal a lower ring‐opening energy of PO by OTPPCoSbF6, compared with the usual propagating species, OTPPCo‐alkoxides and OTPPCo‐carbonates. [ABSTRACT FROM AUTHOR]

Lewis pair polymerization is a powerful method for preparing soluble polymers bearing pendant active vinyl groups by directly polymerizing dissymmetric divinyl polar monomers. Herein, we present a strategy for synthesizing block and brush copolymers via tandem Lewis pair polymerization of methacrylates, “thiol-ene” click reaction and organocatalytic ring-opening polymerization of lactide. [ABSTRACT FROM AUTHOR]

Abstract: As an extremely important and ubiquitous post-translational lipid modification, palmitoylation plays a significant role in a variety of biological and physiological processes. Unlike other lipid modifications, protein palmitoylation and depalmitoylation are highly dynamic and can regulate both protein function and localization. The dynamic nature of palmitoylation is poorly understood because of the limitations in current assay methods. The in vivo or in vitro experimental identification of palmitoylation sites is both time consuming and expensive. Due to the large volume of protein sequences generated in the post-genomic era, it is extraordinarily important in both basic research and drug discovery to rapidly identify the attributes of a new protein''s palmitoylation sites. In this work, a new computational method, WAP-Palm, combining multiple feature extraction, has been developed to predict the palmitoylation sites of proteins. The performance of the WAP-Palm model is measured herein and was found to have a sensitivity of 81.53%, a specificity of 90.45%, an accuracy of 85.99% and a Matthews correlation coefficient of 72.26% in 10-fold cross-validation test. The results obtained from both the cross-validation and independent tests suggest that the WAP-Palm model might facilitate the identification and annotation of protein palmitoylation locations. The online service is available at http://bioinfo.ncu.edu.cn/WAP-Palm.aspx. [Copyright &y& Elsevier]

Abstract: Many proteins exist in vivo as oligomers with different quaternary structural attributes rather than as individual chains. These proteins are the structural components of various biological functions, including cooperative effects, allosteric mechanisms and ion-channel gating. With the dramatic increase in the number of protein sequences submitted to the public databank, it is important for both basic research and drug discovery research to acquire the knowledge about possible quaternary structural attributes of their interested proteins in a timely manner. A high-throughput method (DWT_SVM), fusing discrete wavelet transform (DWT) and support vector machine (SVM) classifier algorithm with various physicochemical features, has been developed to predict protein quaternary structure. The accuracy in distinguishing candidate proteins as homo-oligomer or hetero-oligomer using the dataset R2720 was 85.95% and 85.49% respectively by jackknife, showing that DWT_SVM is guide promising in predicting protein quaternary structures. The online service is available at http://bioinfo.ncu.edu.cn/Services.aspx. Protein sequences in FASTA format can be directly fed to the system OligoPred. The processed results will be presented in a diagram that includes the information of feature extraction and the classification error rate. [Copyright &y& Elsevier]

It remains significant to explore new types of hybrid lead halides to realize the diversifications of structural and luminescence properties due to the excellent optoelectronic performances of perovskites. Herein, by choosing various organic molecules as cationic templates, we constructed a series of new one-dimensional (1D) lead halide perovskites, namely, [DMEDA]Pb2Br6·H2O (1), [ATMPD]Pb2Br6·H2O (2) and [TMPrDA]2Pb3X10 (3: X = Br; 4: X = Cl). The crystal structures of compounds 1–4 contain 1D [Pb2Br6]2− and [Pb3X10]4− chains based on [Pb4X16] tetramer clusters as basic building units, respectively. Remarkably, compound 2 displays broadband yellow light emissions spanning the entire visible spectral range and centered at 534 nm, which can be ascribed to self-trapped excitons based on systematic characterization including time-resolved PL emission and theoretical studies. This work provides a series of new low-dimensional hybrid lead halides as prototypes to enrich the halide chemistry including crystal engineering and optoelectronic performance. [ABSTRACT FROM AUTHOR]

Abstract: Lysine acetylation and methylation are two major post-translational modifications of lysine residues. They play vital roles in both biological and pathological processes. Specific lysine residues in H3 histone protein tails appear to be targeted for either acetylation or methylation. Hence it is very challenging to distinguish between acetylated and methylated lysine residues using computational methods. This work presents a method that incorporates protein sequence information, secondary structure and amino acid properties to differentiate acetyl-lysine from methyl-lysine. We apply an encoding scheme based on grouped weight and position weight amino acid composition to extract sequence information and physicochemical properties around lysine sites. The proposed method achieves an accuracy of 93.3% using a jackknife test. Feature analysis demonstrates that the prediction model with multiple features can take full advantage of the supplementary information from different features to improve classification performance and prediction robustness. Analysis of the characteristics of lysine residues which can be either methylated or acetylated shows that they are more similar to methyl-lysine than to acetyl-lysine. [Copyright &y& Elsevier]

Abstract: In vivo, some proteins exist as monomers (single polypeptide chains) and others as oligomers. Not like monomers, oligomers are composed of two or more chains (subunits) that are associated with each other through non-covalent interactions and, occasionally, through disulfide bonds. These proteins are the structural components of various biological functions, including cooperative effects, allosteric mechanisms and ion-channel gating. However, with the dramatic increase in the number of protein sequences submitted to the public data bank, it is important for both basic research and drug discovery research to acquire the possible knowledge about homo-oligomeric attributes of their interested proteins in a timely manner. In this paper, a high-throughput method, combined support vector machines with discrete wavelet transform, has been developed to predict the protein homo-oligomers. The total accuracy obtained by the re-substitution test, jackknife test and independent dataset test are 99.94%, 96.17% and 96.18%, respectively, showing that the proposed method of extracting feature from the protein sequences is effective and feasible for predicting homo-oligomers. The online service is available at http://bioinfo.ncu.edu.cn/Services.aspx. [Copyright &y& Elsevier]

Abstract: It is very challenging and complicated to predict protein locations at the sub-subcellular level. The key to enhancing the prediction quality for protein sub-subcellular locations is to grasp the core features of a protein that can discriminate among proteins with different subcompartment locations. In this study, a different formulation of pseudoamino acid composition by the approach of discrete wavelet transform feature extraction was developed to predict submitochondria and subchloroplast locations. As a result of jackknife cross-validation, with our method, it can efficiently distinguish mitochondrial proteins from chloroplast proteins with total accuracy of 98.8% and obtained a promising total accuracy of 93.38% for predicting submitochondria locations. Especially the predictive accuracy for mitochondrial outer membrane and chloroplast thylakoid lumen were 82.93% and 82.22%, respectively, showing an improvement of 4.88% and 27.22% when other existing methods were compared. The results indicated that the proposed method might be employed as a useful assistant technique for identifying sub-subcellular locations. We have implemented our algorithm as an online service called SubIdent (http://bioinfo.ncu.edu.cn/services.aspx). [Copyright &y& Elsevier]

One new type of 3D pillared-layer MOF has been synthesized based on single organic linker with high adsorption capabilities for various hydrocarbon gas and promising CO 2 /CH 4 selectivity. • One new type of 3D pillared-layer framework was prepared by using single indazole-carboxyl liand. • The organic connects metal trimer into 2D layer and further bridges 2D layer resulting in 3D framework. • The unique framework architecture displays high gas adsorption and promising CO 2 /CH 4 selectivity. Herein, by well-designing one bifunctional organic ligand as distinct bridging nodes, one new three-dimensional (3D) pillar-layer MOF, namely as Co 3 (IDCA) 4 (IDCA = 1-H-indazole-5-carboxyle acid), has been synthesized and structurally characterized. The 3D Co 3 (IDCA) 4 framework is composed of linear metal trimer and parazole-carboxyl group with one-dimensional (1D) tetragonal channel. Despite of absence of open metal sites as molecule binding positions, this 3D framework displays promising uptake capacity and separation ability for various hydrocarbon gas molecules. [ABSTRACT FROM AUTHOR]

In recent years, low-dimensional organic–inorganic hybrid lead halide perovskites have been explored as photoluminescent (PL) materials with high photoluminescence quantum efficiencies and tunable band structures arising from the structural regulating functions of organic cations. Herein, by using a simple solution reaction, we prepared one new type of one-dimensional (1D) hybrid lead halide, namely [DMEDA]PbCl4 (DMEDA = N,N′-dimethylethylenediamine). The compound contains 1D edge sharing octahedral lead chloride [PbCl4]2− anionic chains, which are surrounded and separated by organic cations of [DMEDA]2+. This 1D structure enables the formation of self-trapped excited states that give bright yellow emission with a photoluminescence quantum efficiency (PLQE) of approximately 4.81%. A white light emitting device can also be easily fabricated by coating a sample of [DMEDA]PbCl4 on a blue light chip. Its PL stability and nature are also investigated by using various experiments. This work provides a new type of structural model to probe the PL properties and understand the structure–property relationship of low-dimensional lead halide perovskites. [ABSTRACT FROM AUTHOR]

Abstract: Tyrosine sulfation is a ubiquitous posttranslational modification that regulates extracellular protein–protein interactions, intracellular protein transportation modulation, and protein proteolytic process. However, identifying tyrosine sulfation sites remains a challenge due to the lability of sulfation sequences. In this study, we developed a method called PredSulSite that incorporates protein secondary structure, physicochemical properties of amino acids, and residue sequence order information based on support vector machine to predict sulfotyrosine sites. Three types of encoding algorithms—secondary structure, grouped weight, and autocorrelation function—were applied to mine features from tyrosine sulfation proteins. The prediction model with multiple features achieved an accuracy of 92.89% in 10-fold cross-validation. Feature analysis showed that the coil structure, acidic amino acids, and residue interactions around the tyrosine sulfation sites all contributed to the sulfation site determination. The detailed feature analysis in this work can help us to understand the sulfation mechanism and provide guidance for the related experimental validation. PredSulSite is available as a community resource at http://www.bioinfo.ncu.edu.cn/inquiries_PredSulSite.aspx. [Copyright &y& Elsevier]

Abstract: Knowing the subcellular localization of proteins within the cell is an important step in elucidating its role in biological processes, its function and its potential as a drug target for disease diagnosis. As the number of complete genomes rapidly increases, accurate and efficient methods that automatically predict the subcellular localizations become more urgent. In the current paper, we developed a novel method that coupled the discrete wavelet transform with support vector machine based on the amino acid polarity to predict the subcellular localizations of prokaryotic and eukaryotic proteins. The results obtained by the jackknife test were quite promising, and indicated that the proposed method remarkably improved the prediction accuracy of subcellular locations, and could be as an effective and promising high-throughput method in the subcellular localization research. [Copyright &y& Elsevier]

By using in situ N-alkylating [(Me) 2 -2,2-bipy]2+ organic cation as structural-directing agent (SDA), two new types of organic-inorganic hybrid cuprous halides, namely, [(Me) 2 -2,2-bipy]Cu 3 I 5 (1) and [(Me) 2 -bipy)] 2 Cu 7 Br 9 I 2 (2) , have been solvothermally synthesized and structurally characterized. The compound 1 crystallizes in the monoclinic space group P 2 1 / n (No. 147) and features one-dimensional (1D) anionic [Cu 3 I 5 2- chains separated by [(Me) 2 -2,2-bipy]2+ cations. The structure of compound 2 contains a 1D [Cu 7 Br 9 I 2 2- anionic chain, which belongs to the first hybrid cuprous halide with mixed halogen elements. The UV–vis absorption optical measurement reveals that the compounds possesses narrow band gaps of 1.95–2.14 ​eV, which leads to stable photocatalytic degradation activity over organic pollutant under visible light irradiation. The possible photocatalytic mechanism and reason of photochemical stability is also proposed based on experimental results and electronic band structural calculation. By using photosensitivity conjugated organic cations as structural template, we prepared two types of cuprous halides, namely as, [(Me) 2 -2,2-bipy]Cu 3 I 5 and [(Me) 2 -bipy)] 2 Cu 7 Br 9 I 2 , with one-dimensional anionic [Cu 3 I 5 2- and [Cu 7 Br 9 I 2 2- anionic chains charge balanced by [(Me) 2 -2,2-bipy]2+ cations. The photosensitization of conjugated organic cations leads to narrow band gaps of 1.95 eV–2.13 ​eV, which result in stable photocatalytic degradation activity over organic pollutant under visible light irradiation. Image 1 • Two new types of one-dimensional hybrid cuprous halides were prepared and characterized. • The [(Me) 2 -2,2-bipy]Cu 3 I 5 and [(Me) 2 -bipy)] 2 Cu 7 Br 9 I 2 have narrow band gaps of 1.95 eV–2.13 ​eV. • The cuprous halides result in stable photocatalytic properties under visible light irradiation. [ABSTRACT FROM AUTHOR]