cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.29103516.v1
title: Pharmacophore modeling, 2D-QSAR, molecular docking and ADME studies for the discovery of inhibitors of PBP2a in MRSA

description: Methicillin-resistant <i>Staphylococcus aureus</i> (MRSA) is considered to be a worldwide threat to human health and the global spread of MRSA has been associated with the emergence of different types of infections and resultant selection pressure due to exposure to many antibiotics. In the current era characterized by incessant antibiotic resistance, assessment of multiple molecular targets represents notable therapeutic opportunities in the medical and pharmaceutical industry and can aid in the discovery of novel molecules that inhibit various receptors effectively to replace the current weak antimicrobial agents. Penicillin binding protein 2a (PBP2a) of MRSA is a major determinant of resistance to β-lactam antibiotics. The activity of PBP2a is not inhibited by β-lactam antibiotics, allowing the strain to survive in the presence of β-lactams leading to resistance to β-lactam antibiotics. The study aimed at identifying potential inhibitors of PBP2a receptor of MRSA through ligand-based pharmacophore modeling, 2D-QSAR, molecular docking, ADMET screening as well as molecular dynamic (MD) simulations. The study led to the development of a satisfactory, predictive and significant 2D-QSAR model for predicting anti-MRSA activity of compounds and also led to the identification of two molecules: C<sub>21</sub>H<sub>25</sub>N<sub>7</sub>O<sub>4</sub>S<sub>2</sub> (ChEMBL30602) and C<sub>20</sub>H<sub>17</sub>NO<sub>6</sub>S (ChEMBL304837) with favorable pharmacophore features and ADME properties with potential to bind strongly to PBP2a receptor of MRSA. MD simulation analysis showed that the interactions of C<sub>20</sub>H<sub>17</sub>NO<sub>6</sub>S (ChEMBL304837) with PBP2a over 100 ns was more stable and similar to the interaction of ceftobiprole with PBP2a and may become potential drug candidate against MRSA which has developed a lot of resistance to current antibiotics.
DOI: 10.25549/inscriptifact-ouc110806912
title: Mesha Inscription, KAI 181, Mesha' Inscription, Mesha'-Inschrift, Mesha Stela, Mesha' Stela

description: [Text Description:] Commemoration of military actions and building projects of Mesha, King of Moab ❧ [Text or Publication Number Note:] KAI 181 ❧ [Excavation Description:] Discovered in 1868 by a German missionary in Diban (Dhiban) ❧ [Medium:] Stone ❧ [Script Note:] Moabite ❧ [Physical Object Description:] Basalt Stone, 1.1 meters high, 60-68 cm wide (or 1.15 m x 60 cm), rounded at the top ❧ [Physical Object Note:] Present stele has been restored from fragments, and missing text reconstructed based on paper squeezes
DOI: 10.25549/inscriptifact-ouc110806922
title: Mesha Inscription, KAI 181, Mesha' Inscription, Mesha'-Inschrift, Mesha Stela, Mesha' Stela

description: [Text Description:] Commemoration of military actions and building projects of Mesha, King of Moab ❧ [Text or Publication Number Note:] KAI 181 ❧ [Excavation Description:] Discovered in 1868 by a German missionary in Diban (Dhiban) ❧ [Medium:] Stone ❧ [Script Note:] Moabite ❧ [Physical Object Description:] Basalt Stone, 1.1 meters high, 60-68 cm wide (or 1.15 m x 60 cm), rounded at the top ❧ [Physical Object Note:] Present stele has been restored from fragments, and missing text reconstructed based on paper squeezes
DOI: 10.6084/m9.figshare.29039522
title: Exploring the mechanism of <i>Cynanchum paniculatum</i> (Bunge) Kitag’s therapeutic strategy for rheumatoid arthritis: integrating network pharmacology, molecular docking and <i>in vivo</i> experiments

description: Rheumatoid arthritis (RA) is a chronic inflammatory disorder characterized by joint swelling, cartilage degradation, and joint deformity. The traditional Chinese herb <i>Cynanchum paniculatum</i> (Bunge) Kitag has been utilized in the management of RA, but the underlying mechanisms are unknown. This study utilized network pharmacology analysis to identify 26 active compounds associated with RA treatment and elucidate their interactions with 23 critical targets linked to RA. Subsequently, molecular docking studies revealed eight compounds with the capacity to bind to multiple key targets, with butyl isobutyl phthalate and geranyl acetone emerging as the most promising candidates based on their drug-likeness properties. To validate these findings, a rat model of adjuvant-induced arthritis was employed. Oral administration of geranyl acetone led to a significant reduction in paw swelling and pro-inflammatory markers, including TNF-α, IL-6, IL-1β, and MPO. Furthermore, it resulted in histological improvements in ankle tissues, all without adverse effects on weight or immune organs. Mechanistically, geranyl acetone was found to impede the progression of RA by modulating the TLR4/MyD88/NF-κB signaling pathway. In conclusion, <i>C. paniculatum</i> demonstrates substantial therapeutic potential for RA due to its multi-target and multi-pathway activities. Moreover, geranyl acetone, when used as a standalone agent, exhibits significant promise in alleviating RA symptoms, offering a compelling avenue for further research and potential clinical applications. 26 active <i>C. paniculatum</i> compounds interact with 23 RA targets Network pharmacology and molecular docking identifies RA candidates Geranyl acetone alleviates RA symptoms without side effects Geranyl acetone mitigates RA via TLR4/MyD88/NF-κB pathway modulation
DOI: 10.6084/m9.figshare.29039522.v1
title: Exploring the mechanism of <i>Cynanchum paniculatum</i> (Bunge) Kitag’s therapeutic strategy for rheumatoid arthritis: integrating network pharmacology, molecular docking and <i>in vivo</i> experiments

description: Rheumatoid arthritis (RA) is a chronic inflammatory disorder characterized by joint swelling, cartilage degradation, and joint deformity. The traditional Chinese herb <i>Cynanchum paniculatum</i> (Bunge) Kitag has been utilized in the management of RA, but the underlying mechanisms are unknown. This study utilized network pharmacology analysis to identify 26 active compounds associated with RA treatment and elucidate their interactions with 23 critical targets linked to RA. Subsequently, molecular docking studies revealed eight compounds with the capacity to bind to multiple key targets, with butyl isobutyl phthalate and geranyl acetone emerging as the most promising candidates based on their drug-likeness properties. To validate these findings, a rat model of adjuvant-induced arthritis was employed. Oral administration of geranyl acetone led to a significant reduction in paw swelling and pro-inflammatory markers, including TNF-α, IL-6, IL-1β, and MPO. Furthermore, it resulted in histological improvements in ankle tissues, all without adverse effects on weight or immune organs. Mechanistically, geranyl acetone was found to impede the progression of RA by modulating the TLR4/MyD88/NF-κB signaling pathway. In conclusion, <i>C. paniculatum</i> demonstrates substantial therapeutic potential for RA due to its multi-target and multi-pathway activities. Moreover, geranyl acetone, when used as a standalone agent, exhibits significant promise in alleviating RA symptoms, offering a compelling avenue for further research and potential clinical applications. 26 active <i>C. paniculatum</i> compounds interact with 23 RA targets Network pharmacology and molecular docking identifies RA candidates Geranyl acetone alleviates RA symptoms without side effects Geranyl acetone mitigates RA via TLR4/MyD88/NF-κB pathway modulation
DOI: 10.25549/inscriptifact-ouc110806908
title: Mesha Inscription, KAI 181, Mesha' Inscription, Mesha'-Inschrift, Mesha Stela, Mesha' Stela

description: [Text Description:] Commemoration of military actions and building projects of Mesha, King of Moab ❧ [Text or Publication Number Note:] KAI 181 ❧ [Excavation Description:] Discovered in 1868 by a German missionary in Diban (Dhiban) ❧ [Medium:] Stone ❧ [Script Note:] Moabite ❧ [Physical Object Description:] Basalt Stone, 1.1 meters high, 60-68 cm wide (or 1.15 m x 60 cm), rounded at the top ❧ [Physical Object Note:] Present stele has been restored from fragments, and missing text reconstructed based on paper squeezes
DOI: 10.25549/inscriptifact-ouc110805681
title: Proto-Sinaitic Inscription 347, Sinai 347, Sass 18, Sass 20, Sass 21

description: [Text Description:] Possibly connected with goddess Hathor, inscription reads tnt ❧ [Text or Publication Number Note:] Sinai 347 ❧ [Medium:] Stone ❧ [Script Note:] Early Alphabetic ❧ [Physical Object Description:] Stone bust, 13.5 x 8.7 x 7 cm
DOI: 10.6084/m9.figshare.27643943
title: Potential mechanism of <i>Laportea bulbifera</i> on treating inflammation and tumor via metabolomics, network pharmacology and molecular docking

description: This study aimed to utilize metabolomics, network pharmacology, and molecular docking techniques to identify the major active components of <i>Laportea bulbifera</i> and investigate their anti-inflammatory and potential anti-tumor mechanisms. The metabolic constituents of <i>L. bulbifera</i> were examined utilizing UPLC-ESI-MS/MS. PPI networks and compound-target-pathway networks were established using resources such as TCMSP, Swiss Target Prediction, DAVID, STRING database, and Cytoscape software. Molecular docking analysis of the most important compounds and targets was conducted using Autodock4, followed by validation of the molecular docking results’ stability using GROMACS. The UPLC–ESI–MS/MS analysis identified a total of 798 compounds. A network pharmacology-based analysis was conducted, revealing that eight compounds and four molecular targets—namely, TNF, IL6, PIK3CA, and HDAC1—were enriched in the network. Pathway analysis of the identified targets demonstrated enrichment in 217 KEGG pathways. Molecular docking analysis and molecular dynamics simulations demonstrated strong therapeutic potential of N-feruloyltyramine, N-feruloylagmatine, and Ellagic acid against various inflammatory and tumor diseases. This study, for the first time, employed an integrated strategy of metabolomics, network pharmacology, molecular docking, and molecular dynamics, elucidating the mechanisms underlying the anti-inflammatory and potential anti-tumor effects of <i>L. bulbifera</i>, laying the foundation for subsequent drug development endeavors.
DOI: 10.6084/m9.figshare.27643943.v1
title: Potential mechanism of <i>Laportea bulbifera</i> on treating inflammation and tumor via metabolomics, network pharmacology and molecular docking

description: This study aimed to utilize metabolomics, network pharmacology, and molecular docking techniques to identify the major active components of <i>Laportea bulbifera</i> and investigate their anti-inflammatory and potential anti-tumor mechanisms. The metabolic constituents of <i>L. bulbifera</i> were examined utilizing UPLC-ESI-MS/MS. PPI networks and compound-target-pathway networks were established using resources such as TCMSP, Swiss Target Prediction, DAVID, STRING database, and Cytoscape software. Molecular docking analysis of the most important compounds and targets was conducted using Autodock4, followed by validation of the molecular docking results’ stability using GROMACS. The UPLC–ESI–MS/MS analysis identified a total of 798 compounds. A network pharmacology-based analysis was conducted, revealing that eight compounds and four molecular targets—namely, TNF, IL6, PIK3CA, and HDAC1—were enriched in the network. Pathway analysis of the identified targets demonstrated enrichment in 217 KEGG pathways. Molecular docking analysis and molecular dynamics simulations demonstrated strong therapeutic potential of N-feruloyltyramine, N-feruloylagmatine, and Ellagic acid against various inflammatory and tumor diseases. This study, for the first time, employed an integrated strategy of metabolomics, network pharmacology, molecular docking, and molecular dynamics, elucidating the mechanisms underlying the anti-inflammatory and potential anti-tumor effects of <i>L. bulbifera</i>, laying the foundation for subsequent drug development endeavors.
DOI: 10.6084/m9.figshare.25265840
title: Mechanistic QSAR modeling derived virtual screening, drug repurposing, ADMET and <i>in</i>-<i>vitro</i> evaluation to identify anticancer lead as lysine-specific demethylase 5a inhibitor

description: A lysine-specific demethylase is an enzyme that selectively eliminates methyl groups from lysine residues. KDM5A, also known as JARID1A or RBP2, belongs to the KDM5 Jumonji histone demethylase subfamily. To identify novel molecules that interact with the LSD5A receptor, we created a quantitative structure-activity relationship (QSAR) model. A group of 435 compounds was used in a study of the quantitative relationship between structure and activity to guess the IC50 values for blocking LASD5A. We used a genetic algorithm-multilinear regression-based quantitative structure-activity connection model to forecast the bioactivity (<sub>P</sub>IC<sub>50</sub>) of 1615 food and drug administration pharmaceuticals from the zinc database with the goal of repurposing clinically used medications. We used molecular docking, molecular dynamic simulation modelling, and molecular mechanics generalised surface area analysis to investigate the molecule’s binding mechanism. A genetic algorithm and multi-linear regression method were used to make six variable-based quantitative structure-activity relationship models that worked well (<i>R</i><sup>2</sup> = 0.8521, <i>Q</i><sup>2</sup><sub>LOO</sub> = 0.8438, and <i>Q</i><sup>2</sup><sub>LMO</sub> = 0.8414). ZINC000000538621 was found to be a new hit against LSD5A after a quantitative structure-activity relationship-based virtual screening of 1615 zinc food and drug administration compounds. The docking analysis revealed that the hit molecule 11 in the KDM5A binding pocket adopted a conformation similar to the pdb-6bh1 ligand (docking score: −8.61 kcal/mol). The results from molecular docking and the quantitative structure-activity relationship were complementary and consistent. The most active lead molecule 11, which has shown encouraging results, has good absorption, distribution, metabolism, and excretion (ADME) properties, and its toxicity has been shown to be minimal. In addition, the MTT assay of ZINC000000538621 with MCF-7 cell lines backs up the in silico studies. We used molecular mechanics generalise borne surface area analysis and a 200-ns molecular dynamics simulation to find structural motifs for KDM5A enzyme interactions. Thus, our strategy will likely expand food and drug administration molecule repurposing research to find better anticancer drugs and therapies.
DOI: 10.6084/m9.figshare.25265840.v1
title: Mechanistic QSAR modeling derived virtual screening, drug repurposing, ADMET and <i>in</i>-<i>vitro</i> evaluation to identify anticancer lead as lysine-specific demethylase 5a inhibitor

description: A lysine-specific demethylase is an enzyme that selectively eliminates methyl groups from lysine residues. KDM5A, also known as JARID1A or RBP2, belongs to the KDM5 Jumonji histone demethylase subfamily. To identify novel molecules that interact with the LSD5A receptor, we created a quantitative structure-activity relationship (QSAR) model. A group of 435 compounds was used in a study of the quantitative relationship between structure and activity to guess the IC50 values for blocking LASD5A. We used a genetic algorithm-multilinear regression-based quantitative structure-activity connection model to forecast the bioactivity (<sub>P</sub>IC<sub>50</sub>) of 1615 food and drug administration pharmaceuticals from the zinc database with the goal of repurposing clinically used medications. We used molecular docking, molecular dynamic simulation modelling, and molecular mechanics generalised surface area analysis to investigate the molecule’s binding mechanism. A genetic algorithm and multi-linear regression method were used to make six variable-based quantitative structure-activity relationship models that worked well (<i>R</i><sup>2</sup> = 0.8521, <i>Q</i><sup>2</sup><sub>LOO</sub> = 0.8438, and <i>Q</i><sup>2</sup><sub>LMO</sub> = 0.8414). ZINC000000538621 was found to be a new hit against LSD5A after a quantitative structure-activity relationship-based virtual screening of 1615 zinc food and drug administration compounds. The docking analysis revealed that the hit molecule 11 in the KDM5A binding pocket adopted a conformation similar to the pdb-6bh1 ligand (docking score: −8.61 kcal/mol). The results from molecular docking and the quantitative structure-activity relationship were complementary and consistent. The most active lead molecule 11, which has shown encouraging results, has good absorption, distribution, metabolism, and excretion (ADME) properties, and its toxicity has been shown to be minimal. In addition, the MTT assay of ZINC000000538621 with MCF-7 cell lines backs up the in silico studies. We used molecular mechanics generalise borne surface area analysis and a 200-ns molecular dynamics simulation to find structural motifs for KDM5A enzyme interactions. Thus, our strategy will likely expand food and drug administration molecule repurposing research to find better anticancer drugs and therapies.
DOI: 10.25549/inscriptifact-ouc110806893
title: Mesha Inscription, KAI 181, Mesha' Inscription, Mesha'-Inschrift, Mesha Stela, Mesha' Stela

description: [Text Description:] Commemoration of military actions and building projects of Mesha, King of Moab ❧ [Text or Publication Number Note:] KAI 181 ❧ [Excavation Description:] Discovered in 1868 by a German missionary in Diban (Dhiban) ❧ [Medium:] Stone ❧ [Script Note:] Moabite ❧ [Physical Object Description:] Basalt Stone, 1.1 meters high, 60-68 cm wide (or 1.15 m x 60 cm), rounded at the top ❧ [Physical Object Note:] Present stele has been restored from fragments, and missing text reconstructed based on paper squeezes
DOI: 10.25549/inscriptifact-ouc110805678
title: Proto-Sinaitic Inscription 347, Sinai 347, Sass 18, Sass 20, Sass 21

description: [Text Description:] Possibly connected with goddess Hathor, inscription reads tnt ❧ [Text or Publication Number Note:] Sinai 347 ❧ [Medium:] Stone ❧ [Script Note:] Early Alphabetic ❧ [Physical Object Description:] Stone bust, 13.5 x 8.7 x 7 cm
DOI: 10.25549/inscriptifact-ouc110806898
title: Mesha Inscription, KAI 181, Mesha' Inscription, Mesha'-Inschrift, Mesha Stela, Mesha' Stela

description: [Text Description:] Commemoration of military actions and building projects of Mesha, King of Moab ❧ [Text or Publication Number Note:] KAI 181 ❧ [Excavation Description:] Discovered in 1868 by a German missionary in Diban (Dhiban) ❧ [Medium:] Stone ❧ [Script Note:] Moabite ❧ [Physical Object Description:] Basalt Stone, 1.1 meters high, 60-68 cm wide (or 1.15 m x 60 cm), rounded at the top ❧ [Physical Object Note:] Present stele has been restored from fragments, and missing text reconstructed based on paper squeezes
DOI: 10.25549/inscriptifact-ouc110805671
title: Part of painted plaster wall

description: [Text Description:] Red, blue and black decoration with lines, circles and rosettes. ❧ [Excavation Description:] Ziyaret Tepe Archaeological Project, an international collaboration led by Prof. Tim Matney of the University of Akron, Ohio ❧ [Medium:] Plaster ❧ [Script Note:] Non-Text ❧ [Physical Object Description:] Assemblage of painted wall plaster
DOI: 10.25549/inscriptifact-ouc1sto800958
title: InscriptiFact -- an image database of inscriptions and artifacts

description: The InscriptiFact Collection is designed to allow access via the Internet to high-resolution images of ancient inscriptions and artifacts, primarily from the Near Eastern and Mediterranean Worlds. The targeted inscriptions constitute some of the world’s earliest written records, which are mostly housed in a number of international museums and libraries, as well as field projects where inscriptions still remain in situ. Included, for example, are, selected Dead Sea Scrolls; cuneiform tablets from Mesopotamia, Persia, Canaan and Egypt; early Jewish papyri from Egypt; lapidary inscriptions, primarily from Jordan, Lebanon and Cyprus; inscriptions on a variety of hard media (e.g., ostraca, copper, semi-precious stones, jar handles) mostly written in early Canaanite, Phoenician, Hebrew, Aramaic, Ammonite and Edomite; and much more. These ancient texts are foundational documents that serve as a point of reference for Judaism, Christianity, Islam and the cultures out of which they emerged. The name "InscriptiFact" is intended to convey the concept of a scholarly archive based on "facts" about "inscriptions" and "artifacts." West Semitic Research Project (WSRP) under the auspices of the University of Southern California (USC) is broadly acknowledged as a leader in the application of photographic and digital technologies to capture and analyze data of ancient texts. The West Semitic Research image archive now contains approximately 1,500,000 images. Important! Search terms with more than one word or number need to be enclosed in quotation marks.Guide to Searching InscriptiFact
DOI: 10.25549/inscriptifact-ouc110805668
title: Part of painted plaster wall

description: [Text Description:] Red, blue and black decoration with lines, circles and rosettes. ❧ [Excavation Description:] Ziyaret Tepe Archaeological Project, an international collaboration led by Prof. Tim Matney of the University of Akron, Ohio ❧ [Medium:] Plaster ❧ [Script Note:] Non-Text ❧ [Physical Object Description:] Assemblage of painted wall plaster
DOI: 10.25549/inscriptifact-ouc15235263
title: Document of Wifehood

description: [Text or Publication Number Note:] TAD B3.3; Kraeling 2 ❧ [Excavation Description:] Found by farmers in tell on island of Elephantine; acquired by Charles Edwin Wilbour in 1893 ❧ [Medium:] Papyrus ❧ [Script Note:] Aramaic ❧ [Physical Object Description:] Papyrus, BM 47.218.89
DOI: 10.25549/inscriptifact-ouc110805665
title: Part of painted plaster wall

description: [Text Description:] Red, blue and black decoration with lines, circles and rosettes. ❧ [Excavation Description:] Ziyaret Tepe Archaeological Project, an international collaboration led by Prof. Tim Matney of the University of Akron, Ohio ❧ [Medium:] Plaster ❧ [Script Note:] Non-Text ❧ [Physical Object Description:] Assemblage of painted wall plaster
DOI: 10.25549/inscriptifact-ouc15235099
title: Jar Fragment

description: [Text or Publication Number Note:] Sachau 85/11; Sachau Pl. 72/11 ? [Excavation Description:] Excavation of tell on island of Elephantine, beginning 20th c. by Berlin Museums and Paris Academie des Inscriptions et Belles Lettres ? [Medium:] Clay ? [Script Note:] Phoenician ? [Physical Object Description:] Clay jar fragment, P11445
DOI: 10.25549/ias-ouc113864430
title: Catholicos of all Armenians Vazken I, Allan Jendian, and choir director, Hal in Pasadena, Calif in 1960

description: Photograph of Catholicos of all Armenians Vazken I, Allan Jendian, and choir director, Hal during Vazken I's visit to California
DOI: 10.25549/inscriptifact-ouc15235094
title: Fragments from Document of Withdrawal

description: [Text or Publication Number Note:] TAD B5.2; Cowley 65/3, 67/3,5; Sachau Pl. 58/3, 60/3,5; Sachau 71/3, 73/5; ❧ [Excavation Description:] Excavation of tell on island of Elephantine, beginning 20th c. by Berlin Museums and Paris Academie des Inscriptions et Belles Lettres ❧ [Medium:] Papyrus ❧ [Script Note:] Aramaic ❧ [Physical Object Description:] Papyrus, P13448, frgs 13448/3,5
DOI: 10.57760/sciencedb.j00133.00373
title: The Chinese medical terminology standardization dataset
title: 中文医疗术语标准化数据集

description: 中国医学术语标准化数据集Yidu-N7k提供了来自中国电子病历的真实手术原始术语，这些术语用于在第五届中国健康信息处理大会评估竞赛（CHIP5）上公开公布的中国医学术语标准化任务。医务人员对任务进行了注释，以将其与相应的手术标准实体相匹配。
description: 中国医学术语标准化数据集Yidu-N7k提供了来自中国电子病历的真实手术原始术语，这些术语用于在第五届中国健康信息处理大会评估竞赛（CHIP5）上公开公布的中国医学术语标准化任务。医务人员对任务进行了注释，以将其与相应的手术标准实体相匹配。
DOI: 10.57760/sciencedb.14107
title: Supplemental Rcode with original results and images
title: Blood Metabolomic and Preeclampsia A Mendelian Randomization Study

description: 带有原始结果和图像的补充 Rcode
description: 带有原始结果和图像的补充 Rcode