cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.4204719.v1
title: Structure-based QSAR, molecule design and bioassays of protease-activated receptor 1 inhibitors

description: Quantitative structure–activity relationship (QSAR) studies were performed on a series of protease-activated receptor 1 (PAR1) inhibitors to identify the key structural features responsible for their biological activity. Induced-fit docking (IFD) was used to explore the active mechanisms of all PAR1 inhibitors at the active pocket of PAR1, and the best plausible conformation was determined by IFD for further QSAR studies. Based on the best plausible conformation, structure-based descriptors and ligand descriptors incorporating the ligand–receptor interaction were calculated. The random forest method was used to select important descriptors and build the 2D-QSAR model. The results of the 2D-QSAR model gave a squared correlation coefficient (<i>R</i><sup>2</sup>) of 0.937, a prediction squared correlation coefficient (<i>R</i><sup>2</sup><sub>pred</sub>) of 0.845 and a mean square error (MSE) of 0.056. Furthermore, a 3D-QSAR model was developed via topomer comparative molecular field analysis (Topomer CoMFA), resulting in an <i>R</i><sup>2</sup> of 0.938, a cross-validated <i>Q</i><sup>2</sup> of 0.503 and a <i>R</i><sup>2</sup><sub>pred</sub> of 0.758. Based on the developed QSAR model, Topomer search was used for virtual screening of the R2 fragment in lead-like inhibitors from the National Cancer Institute (NCI) database, which contains 260,000 molecules. Eighty-two compounds were designed with different R2 fragments, and four of these compounds were selected for further biological testing. All four compounds showed inhibitory potency against PAR1.
DOI: 10.6084/m9.figshare.4205274
title: Tip-assisted directional growth of atomically thin Ag islands

description: The growth and decay of metal nanostructures are important in many areas of physical science and catalytic chemistry. Here, we show the directional growth of Ag island stripes at room temperature via tip-assisted coarsening of hexagonal islands on Ag(111) using scanning tunneling microscope (STM). The mechanism of this process is attributed to the alignment of the adatom and vacancy islands along the scanning direction via tip-sample interaction during the process of the intrinsic decay of the metastable Ag islands. We find that this tip-assisted island growth is not directly related to the tunneling current and the bias voltage. Experiments performed using Ag tips and W tips show similar coarsening effects. The chamber pressure and the O<sub>2</sub> exposure also do not have systematic effects on the rate of island growth. The tip-assisted coarsening strongly depends on the tip morphology.
DOI: 10.6084/m9.figshare.4205274.v1
title: Tip-assisted directional growth of atomically thin Ag islands

description: The growth and decay of metal nanostructures are important in many areas of physical science and catalytic chemistry. Here, we show the directional growth of Ag island stripes at room temperature via tip-assisted coarsening of hexagonal islands on Ag(111) using scanning tunneling microscope (STM). The mechanism of this process is attributed to the alignment of the adatom and vacancy islands along the scanning direction via tip-sample interaction during the process of the intrinsic decay of the metastable Ag islands. We find that this tip-assisted island growth is not directly related to the tunneling current and the bias voltage. Experiments performed using Ag tips and W tips show similar coarsening effects. The chamber pressure and the O<sub>2</sub> exposure also do not have systematic effects on the rate of island growth. The tip-assisted coarsening strongly depends on the tip morphology.
DOI: 10.6084/m9.figshare.4205292
title: Identification of upstream transcription factors (TFs) for expression signature genes in breast cancer

description: Breast cancer is a common malignancy among women with a rising incidence. Our intention was to detect transcription factors (TFs) for deeper understanding of the underlying mechanisms of breast cancer. Integrated analysis of gene expression datasets of breast cancer was performed. Then, functional annotation of differentially expressed genes (DEGs) was conducted, including Gene Ontology (GO) enrichment and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment. Furthermore, TFs were identified and a global transcriptional regulatory network was constructed. Seven publically available GEO datasets were obtained, and a set of 1196 DEGs were identified (460 up-regulated and 736 down-regulated). Functional annotation results showed that cell cycle was the most significantly enriched pathway, which was consistent with the fact that cell cycle is closely related to various tumors. Fifty-three differentially expressed TFs were identified, and the regulatory networks consisted of 817 TF-target interactions between 46 TFs and 602 DEGs in the context of breast cancer. Top 10 TFs covering the most downstream DEGs were SOX10, NFATC2, ZNF354C, ARID3A, BRCA1, FOXO3, GATA3, ZEB1, HOXA5 and EGR1. The transcriptional regulatory networks could enable a better understanding of regulatory mechanisms of breast cancer pathology and provide an opportunity for the development of potential therapy.
DOI: 10.6084/m9.figshare.4205292.v1
title: Identification of upstream transcription factors (TFs) for expression signature genes in breast cancer

description: Breast cancer is a common malignancy among women with a rising incidence. Our intention was to detect transcription factors (TFs) for deeper understanding of the underlying mechanisms of breast cancer. Integrated analysis of gene expression datasets of breast cancer was performed. Then, functional annotation of differentially expressed genes (DEGs) was conducted, including Gene Ontology (GO) enrichment and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment. Furthermore, TFs were identified and a global transcriptional regulatory network was constructed. Seven publically available GEO datasets were obtained, and a set of 1196 DEGs were identified (460 up-regulated and 736 down-regulated). Functional annotation results showed that cell cycle was the most significantly enriched pathway, which was consistent with the fact that cell cycle is closely related to various tumors. Fifty-three differentially expressed TFs were identified, and the regulatory networks consisted of 817 TF-target interactions between 46 TFs and 602 DEGs in the context of breast cancer. Top 10 TFs covering the most downstream DEGs were SOX10, NFATC2, ZNF354C, ARID3A, BRCA1, FOXO3, GATA3, ZEB1, HOXA5 and EGR1. The transcriptional regulatory networks could enable a better understanding of regulatory mechanisms of breast cancer pathology and provide an opportunity for the development of potential therapy.
DOI: 10.6084/m9.figshare.24907428.v4
title: <b>Correlation of Prolonged Sitting Time and Sitting Posture on Low Back Pain: A Cross-Sectional Study among Medical Students at Universitas Sumatera Utara</b>

description: Background: Low Back Pain (LBP) is the most common musculoskeletal disorder in the world. Medical students, particularly those who use computers for study purposes, are more vulnerable to LBP due to prolonged sitting times and improper sitting posture during lectures. However, prior research showed that the prevalence of LBP among medical students appeared lower when they were enrolled during online pandemic learning. Hence, this research is performed to determine the correlation between the duration of sitting and sitting posture on the incidence of LBP among medical students in Universitas Sumatera Utara, Indonesia. Methods: A cross-sectional study with an analytical descriptive design was conducted in September 2023 among randomly selected 147 medical students at Universitas Sumatera Utara, Indonesia. The inclusion criteria of the research sample are students with BMI&lt; 23 kg/m2 while the exclusion criteria are students who have abnormalities and a history of trauma or spinal fractures. Data was obtained from filling out questionnaires of The Pain and Distress Scale (PAD) and Body Awareness of Postural Habit in Young People (BAPHY). A Chi-square test and logistic regression were used to analyze data with a p-value &lt; 0.05 was regarded as statistically significant. Results: The study's findings revealed that 40.1% of students reported having LBP problems, 72.1% reported sitting for more than seven hours each day, and 33.3% reported having a bad sitting posture. Chi-square analysis revealed a significant correlation between sitting duration and posture on complaints of lower back pain (RR = 1.69, p = 0.041 and RR = 1.69, p = 0.009). At a risk of 2,438 times, sitting posture is the main factor contributing to LBP among medical students at Universitas Sumatera Utara, Indonesia. Conclusions: This research showed a significant correlation between duration and sitting posture on the incidence of low back pain.
DOI: 10.6084/m9.figshare.4213002
title: Measuring the 'Great Unconformity' on the North China Craton using new detrital zircon age data

description: Sample descriptions, sampling GPS locations and a compiled dataset of detrital zircon U–Pb LA-ICP-MS dating results
DOI: 10.6084/m9.figshare.4213002.v1
title: Measuring the 'Great Unconformity' on the North China Craton using new detrital zircon age data

description: Sample descriptions, sampling GPS locations and a compiled dataset of detrital zircon U–Pb LA-ICP-MS dating results
DOI: 10.6084/m9.figshare.4220283
title: Alternative splicing and cell type diversity correcting for estimates and covariates of effective population size from Alternative splicing and the evolution of phenotypic novelty

description: Supplementary Table 1. Assessment of the correlation between alternative splicing and cell type diversity correcting for estimates and covariates of effective population size to include generation time, average age of sexual maturity and adult body weight.
DOI: 10.6084/m9.figshare.4220283.v1
title: Alternative splicing and cell type diversity correcting for estimates and covariates of effective population size from Alternative splicing and the evolution of phenotypic novelty

description: Supplementary Table 1. Assessment of the correlation between alternative splicing and cell type diversity correcting for estimates and covariates of effective population size to include generation time, average age of sexual maturity and adult body weight.
DOI: 10.6084/m9.figshare.4220439.v1
title: Late Palaeozoic tectonic setting of the southern Alxa Block, NW China: constrained by age and composition of diabase

description: The ages of diabase outcropping on the southern Alxa Block and in related tectonic setting are not well constrained, but are important for exploring the tectonic evolution of the southern Alxa Block. The ages of the zircons from the diabase intruding the Middle–Late Cambrian Xiangshan Group were measured using sensitive high-resolution ion microprobe II (SHRIMPII) and laser ablation inductively coupled plasma mass spectrometry (LA-ICP-MS), and the weighted mean ages of 276.8 ± 7.9 Ma and 276.2 ± 9.7 Ma were obtained, respectively. The major elements in the diabase indicate that it may belong to the tholeiitic series. With specific features of the rare earth elements (REEs) and trace elements, potentially affected by the continental crust based on the observed strong positive Pb anomaly, the diabase was produced in an intra-plate extension environment. Similar diabase/basalts were also found along the southern margin of the Alxa Block. Combined with sedimentary, palaeo-current, mafic, and felsic rocks in the southern Alxa Block, a back-arc extension environment potentially occurred in the southern Alxa Block during the Early–Middle Permian that resulted from the convergence between the North China Block (NCB) and the Yangtze Block.
DOI: 10.6084/m9.figshare.4220439
title: Late Palaeozoic tectonic setting of the southern Alxa Block, NW China: constrained by age and composition of diabase

description: The ages of diabase outcropping on the southern Alxa Block and in related tectonic setting are not well constrained, but are important for exploring the tectonic evolution of the southern Alxa Block. The ages of the zircons from the diabase intruding the Middle–Late Cambrian Xiangshan Group were measured using sensitive high-resolution ion microprobe II (SHRIMPII) and laser ablation inductively coupled plasma mass spectrometry (LA-ICP-MS), and the weighted mean ages of 276.8 ± 7.9 Ma and 276.2 ± 9.7 Ma were obtained, respectively. The major elements in the diabase indicate that it may belong to the tholeiitic series. With specific features of the rare earth elements (REEs) and trace elements, potentially affected by the continental crust based on the observed strong positive Pb anomaly, the diabase was produced in an intra-plate extension environment. Similar diabase/basalts were also found along the southern margin of the Alxa Block. Combined with sedimentary, palaeo-current, mafic, and felsic rocks in the southern Alxa Block, a back-arc extension environment potentially occurred in the southern Alxa Block during the Early–Middle Permian that resulted from the convergence between the North China Block (NCB) and the Yangtze Block.
DOI: 10.6084/m9.figshare.4224252
title: Social grooming among Indian short-nosed fruit bats

description: Videos
showing various aspects of social grooming.<br>Social grooming is conspicuous in group-living mammals. Bats are gregarious and may groom each other, but the motivation for such social behaviour remains unclear. Here, we describe patterns and infer function of social grooming in tent-making Indian short-nosed fruit bats. Combining field and captivity observations, we found that males and their harem of females mutually groom and apply bodily secretions to one another in tight clusters. Mutual grooming is more commonly initiated by females, before emergence flight at dusk, and during the non-mating season. The within-harem association pattern suggests males may recognize female reproductive status via social grooming. Chemical analysis of the secretions applied during grooming revealed volatile organic compounds that may be involved in chemosensory-mediated communication and/or mate choice. These fruit bat harems were previously seen as simple aggregations, with limited interactions among individuals. Our findings suggest social grooming is multi-functional, with potential implications for the bats’ social lives.
DOI: 10.6084/m9.figshare.4224356
title: Upregulating DAB2IP expression via EGR-1 inhibition, a new approach for overcoming fractionated-irradiation-induced cross-tolerance to ionizing radiation and mitomycin C in tumor cells

description: <b>Purpose:</b> To evaluate the effect of fractionated irradiation (FI) on tumor cells’ sensitivity to ionizing radiation (IR) and antineoplastic drugs, and examine the potential of early growth response-1 (EGR-1) inhibition to sensitize tumor cells to IR. <b>Materials and methods:</b> PC3 and HepG2 cells were subjected 10 times to γ-rays at 2 Gy. The surviving cells were named PC3/R and HepG2/R, respectively. The cells’ sensitivity to irradiation and chemotherapeutic drugs, including cisplatin (PT), doxorubicin (DOX), mitomycin C (MMC) and 5-fluorouracil (5-FU), were identified by colony formation assay and MMT method, respectively. Quantitative real-time polymerase chain reaction (RT-qPCR) analysis was utilized to compare the difference of gene expression between radioresistant cells and parental cells. The small interfering RNA system was implemented to inhibit endogenous EGR-1 expression in radiation<b>-</b>resistant cells. Western blot was employed to identify the possible mechanism by which EGR-1 regulates cells’ radiosensitivity. <b>Results:</b> FI induced cross-resistant to IR and MMC in tumor cells. Along with the reduction of ovarian cancer-2/disabled homolog 2 (DOC-2/DAB2) interactive protein (DAB2IP) expression, EGR-1 gene was upregulated in FI-treated cells. On the other hand, downregulation of EGR-1 gene expression sensitized radioresistant cells to IR accompanied by DAB2IP overexpression and STAT3 inactivation. In addition, NF-κB inhibitor, BAY11-7082 enhanced resistant cells’ radiosensitivity and chemosensitivity. <b>Conclusions:</b> Conventionally FI has a higher risk of forming acquired radioresistance (ARR) in vitro. EGR-1 gene-targeted drug design could be an effective strategy to overcome DAB2IP-dysregulation-induced ARR in tumor patients.
DOI: 10.6084/m9.figshare.4224356.v2
title: Upregulating DAB2IP expression via EGR-1 inhibition, a new approach for overcoming fractionated-irradiation-induced cross-tolerance to ionizing radiation and mitomycin C in tumor cells

description: <b>Purpose:</b> To evaluate the effect of fractionated irradiation (FI) on tumor cells’ sensitivity to ionizing radiation (IR) and antineoplastic drugs, and examine the potential of early growth response-1 (EGR-1) inhibition to sensitize tumor cells to IR. <b>Materials and methods:</b> PC3 and HepG2 cells were subjected 10 times to γ-rays at 2 Gy. The surviving cells were named PC3/R and HepG2/R, respectively. The cells’ sensitivity to irradiation and chemotherapeutic drugs, including cisplatin (PT), doxorubicin (DOX), mitomycin C (MMC) and 5-fluorouracil (5-FU), were identified by colony formation assay and MMT method, respectively. Quantitative real-time polymerase chain reaction (RT-qPCR) analysis was utilized to compare the difference of gene expression between radioresistant cells and parental cells. The small interfering RNA system was implemented to inhibit endogenous EGR-1 expression in radiation<b>-</b>resistant cells. Western blot was employed to identify the possible mechanism by which EGR-1 regulates cells’ radiosensitivity. <b>Results:</b> FI induced cross-resistant to IR and MMC in tumor cells. Along with the reduction of ovarian cancer-2/disabled homolog 2 (DOC-2/DAB2) interactive protein (DAB2IP) expression, EGR-1 gene was upregulated in FI-treated cells. On the other hand, downregulation of EGR-1 gene expression sensitized radioresistant cells to IR accompanied by DAB2IP overexpression and STAT3 inactivation. In addition, NF-κB inhibitor, BAY11-7082 enhanced resistant cells’ radiosensitivity and chemosensitivity. <b>Conclusions:</b> Conventionally FI has a higher risk of forming acquired radioresistance (ARR) in vitro. EGR-1 gene-targeted drug design could be an effective strategy to overcome DAB2IP-dysregulation-induced ARR in tumor patients.
DOI: 10.6084/m9.figshare.4224356.v1
title: Upregulating DAB2IP Expression via EGR-1 Inhibition, A New Approach for Overcoming Fractionated-irradiation-induced Cross-tolerance to Ionizing Radiation and Mitomycin C in Tumor Cells

description: <b>Purpose:</b> In this study, we evaluated the effect of fractionated irradiation (FI) on tumor cells sensitivity to ionizing radiation (IR) and antineoplastic drugs, and examined the potential of early growth response-1 (EGR-1) inhibition to sensitize tumor cells to IR. <b>Materials and methods:</b> PC3 and HepG2 cells were subjected to γ-rays at 2 Gy for ten times. Survived cells were named PC3/R and HepG2/R, respectively. Cells sensitivity to irradiation and chemotherapeutic drugs, including cisplatin (PT), doxorubicin (DOX), mitomycin C (MMC) and 5-fluorouracil (5-FU) were identified by colony formation assay and MMT method, respectively. Quantitative real-time polymerase chain reaction (RT-qPCR) analysis was utilized to compare the difference of gene expression between radioresistant cells and parental cells. The small interfering RNA system was implemented to inhibit endogenous EGR-1 expression in radiation resistant cells. Western blot was employed to identify the possible mechanism by which EGR-1 regulates cells radiosensitivity. <b>Results:</b> FI induced cross-resistant to IR and MMC in tumor cells. Along with the reduction of ovarian cancer-2/disabled homolog 2 (DOC-2/DAB2) interactive protein (DAB2IP) expression, EGR-1 gene was upregulated in FI-treated cells. On the other hand, downregulation of EGR-1 gene expression sensitized radioresistant cells to IR accompanied by DAB2IP overexpression and STAT3 inactivation. In addition, NF-κB inhibitor, BAY11-7082 enhanced resistant cells radiosensitivity and chemosensitity. <b>Conclusions:</b> Conventionally FI has a higher risk of forming acquired radioresistance (ARR) in vitro. EGR-1 gene-targeted drug design could be an effective strategy to overcome DAB2IP-dysregulation induced ARR in tumor patients.
DOI: 10.6084/m9.figshare.4225457
title: Simple and efficient approach for synthesis of hydrazones from carbonyl compounds and hydrazides catalyzed by meglumine

description: A simple, environmentally benign protocol for synthesis of hydrazones from carbonyl compounds and hydrazides has been developed in the presence of meglumine in aqueous-ethanol media at room temperature. The salient features of the present protocol are mild reaction conditions, short reaction time, high yields, operational simplicity, metal-free, applicability toward large-scale synthesis, and biodegradable and inexpensive catalyst.
DOI: 10.6084/m9.figshare.4225457.v2
title: Simple and efficient approach for synthesis of hydrazones from carbonyl compounds and hydrazides catalyzed by meglumine

description: A simple, environmentally benign protocol for synthesis of hydrazones from carbonyl compounds and hydrazides has been developed in the presence of meglumine in aqueous-ethanol media at room temperature. The salient features of the present protocol are mild reaction conditions, short reaction time, high yields, operational simplicity, metal-free, applicability toward large-scale synthesis, and biodegradable and inexpensive catalyst.
DOI: 10.6084/m9.figshare.4225457.v1
title: A simple and efficient approach for synthesis of hydrazones from carbonyl compounds and hydrazides catalyzed by meglumine

description: A simple, environmentally benign protocol for synthesis of hydrazones from carbonyl compounds and hydrazides has been developed in the presence of meglumine in aqueous-ethanol media at room temperature. The salient features of the present protocol are mild reaction conditions, short reaction time, high yields, operational simplicity, metal-free, applicability toward large-scale synthesis as well as the use of biodegradable and inexpensive catalyst.