cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc22zx66
title: CCDC 1936328: Experimental Crystal Structure Determination

description: Related Article: Jiazhuo Chen, Takashi Kikuchi, Kazuhiro Takagi, Hiromasa Kiyota, Kiyohiro Adachi, Takaaki Mitsuhashi, Makoto Fujita|2022|Chem.Lett.|51|85|doi:10.1246/cl.210613
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc22zxbb
title: CCDC 1936332: Experimental Crystal Structure Determination

description: Related Article: Jiazhuo Chen, Takashi Kikuchi, Kazuhiro Takagi, Hiromasa Kiyota, Kiyohiro Adachi, Takaaki Mitsuhashi, Makoto Fujita|2022|Chem.Lett.|51|85|doi:10.1246/cl.210613
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc22zxcc
title: CCDC 1936333: Experimental Crystal Structure Determination

description: Related Article: Jiazhuo Chen, Takashi Kikuchi, Kazuhiro Takagi, Hiromasa Kiyota, Kiyohiro Adachi, Takaaki Mitsuhashi, Makoto Fujita|2022|Chem.Lett.|51|85|doi:10.1246/cl.210613
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc22zxdd
title: CCDC 1936334: Experimental Crystal Structure Determination

description: Related Article: Jiazhuo Chen, Takashi Kikuchi, Kazuhiro Takagi, Hiromasa Kiyota, Kiyohiro Adachi, Takaaki Mitsuhashi, Makoto Fujita|2022|Chem.Lett.|51|85|doi:10.1246/cl.210613
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc22zxff
title: CCDC 1936335: Experimental Crystal Structure Determination

description: Related Article: Jiazhuo Chen, Takashi Kikuchi, Kazuhiro Takagi, Hiromasa Kiyota, Kiyohiro Adachi, Takaaki Mitsuhashi, Makoto Fujita|2022|Chem.Lett.|51|85|doi:10.1246/cl.210613
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc22zxgg
title: CCDC 1936336: Experimental Crystal Structure Determination

description: Related Article: Jiazhuo Chen, Takashi Kikuchi, Kazuhiro Takagi, Hiromasa Kiyota, Kiyohiro Adachi, Takaaki Mitsuhashi, Makoto Fujita|2022|Chem.Lett.|51|85|doi:10.1246/cl.210613
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc22zxhh
title: CCDC 1936337: Experimental Crystal Structure Determination

description: Related Article: Jiazhuo Chen, Takashi Kikuchi, Kazuhiro Takagi, Hiromasa Kiyota, Kiyohiro Adachi, Takaaki Mitsuhashi, Makoto Fujita|2022|Chem.Lett.|51|85|doi:10.1246/cl.210613
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc22zxjj
title: CCDC 1936338: Experimental Crystal Structure Determination

description: Related Article: Jiazhuo Chen, Takashi Kikuchi, Kazuhiro Takagi, Hiromasa Kiyota, Kiyohiro Adachi, Takaaki Mitsuhashi, Makoto Fujita|2022|Chem.Lett.|51|85|doi:10.1246/cl.210613
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc239bb3
title: CCDC 1945384: Experimental Crystal Structure Determination

description: Related Article: Lian Zhou, Wei Meng, Lin Sun, Lin Du, Xiaopeng Xuan, Jun Zhang|2022|CrystEngComm|24|231|doi:10.1039/D1CE01441B
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc20rmxb
title: CCDC 1869762: Experimental Crystal Structure Determination

description: Related Article: Satoshi Kurumada, Shuhei Takamori, Makoto Yamashita|2020|Nature Chemistry|12|36|doi:10.1038/s41557-019-0365-z
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc20rmzd
title: CCDC 1869764: Experimental Crystal Structure Determination

description: Related Article: Satoshi Kurumada, Shuhei Takamori, Makoto Yamashita|2020|Nature Chemistry|12|36|doi:10.1038/s41557-019-0365-z
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.17028/rd.lboro.21982757
title: Supplementary information files for Community perceptions on the factors in the social food environment that influence dietary behaviour in cities of Kenya and Ghana: a Photovoice study

description: Supplementary files for article Community perceptions on the factors in the social food environment that influence dietary behaviour in cities of Kenya and Ghana: a Photovoice study Objective To explore communities' perspectives on the factors in the social food environment that influence dietary behaviours in African cities. <br> Design A qualitative study using participatory photography (Photovoice). Participants took and discussed photographs representing factors in the social food environment that influence their dietary behaviours. Follow-up in-depth interviews allowed participants to tell the 'stories' of their photographs. Thematic analysis was conducted, using data driven and theory-driven (based on the socio-ecological model) approaches. <br> Setting Three low-income areas of Nairobi (n=48) in Kenya, and Accra (n=62) and Ho (n=32) in Ghana. Participants Adolescents and adults, male and female aged ≥13 years. <br> Results The 'people' who were the most commonly reported as influencers of dietary behaviours within the social food environment included family members, friends, health workers and food vendors. They mainly influenced food purchase, preparation and consumption, through 1) considerations for family members' food preferences, 2) considerations for family members' health and nutrition needs, 3) social support by family and friends, 4) provision of nutritional advice and modelling food behaviour by parents and health professionals, 5) food vendors' services and social qualities. <br> Conclusions The family presents an opportunity for promoting healthy dietary behaviours between family members. Peer groups could be harnessed to promote healthy dietary behaviours among adolescents and youth. Empowering food vendors to provide healthier and safer food options could enhance healthier food sourcing, purchasing and consumption in African low-income urban communities.
DOI: 10.17028/rd.lboro.21982757.v1
title: Supplementary information files for Community perceptions on the factors in the social food environment that influence dietary behaviour in cities of Kenya and Ghana: a Photovoice study

description: Supplementary files for article Community perceptions on the factors in the social food environment that influence dietary behaviour in cities of Kenya and Ghana: a Photovoice study Objective To explore communities' perspectives on the factors in the social food environment that influence dietary behaviours in African cities. <br> Design A qualitative study using participatory photography (Photovoice). Participants took and discussed photographs representing factors in the social food environment that influence their dietary behaviours. Follow-up in-depth interviews allowed participants to tell the 'stories' of their photographs. Thematic analysis was conducted, using data driven and theory-driven (based on the socio-ecological model) approaches. <br> Setting Three low-income areas of Nairobi (n=48) in Kenya, and Accra (n=62) and Ho (n=32) in Ghana. Participants Adolescents and adults, male and female aged ≥13 years. <br> Results The 'people' who were the most commonly reported as influencers of dietary behaviours within the social food environment included family members, friends, health workers and food vendors. They mainly influenced food purchase, preparation and consumption, through 1) considerations for family members' food preferences, 2) considerations for family members' health and nutrition needs, 3) social support by family and friends, 4) provision of nutritional advice and modelling food behaviour by parents and health professionals, 5) food vendors' services and social qualities. <br> Conclusions The family presents an opportunity for promoting healthy dietary behaviours between family members. Peer groups could be harnessed to promote healthy dietary behaviours among adolescents and youth. Empowering food vendors to provide healthier and safer food options could enhance healthier food sourcing, purchasing and consumption in African low-income urban communities.
DOI: 10.18112/openneuro.ds004400.v1.0.2
title: Number comparison task
DOI: 10.6084/m9.figshare.21981065
title: computation results

description: Computation results of case 1 (b0.13), case 4 (b0.07) and case 5 (b0.06).
DOI: 10.6084/m9.figshare.21981065.v1
title: computation results

description: Computation results of case 1 (b0.13), case 4 (b0.07) and case 5 (b0.06).
DOI: 10.48758/ufz.13388
title: Dataset of "Triple-element stable isotope analysis of chloromethane...", Hartmann et al.

description: data set for "Triple-Element Stable Isotope Analysis of Chloromethane Emitted by Royal Fern and Degraded by Club Moss" by S. Christoph Hartmann, Frank Keppler, Markus Greule, Rebekka Lauer, Axel Horst 

The file contains 3 worksheets with the following content:

- S. kraussiana degradation: experimental data for CH3Cl degradation experiment with club moss including date, experiment, incubation time, and concentration data

- O. regalis emission: experimental data for CH3Cl emission experiment with royal fern including date, experiment, incubation time, and concentration data

- Isotopic data: isotope ratios of CH3Cl (d2H, d13C, d37Cl) measured for samples from degradation experiment and calculated Rayleigh parameters; isotopic ratios of CH3Cl (d2H, d13C, d37Cl) measured for samples from emission experiments
DOI: 10.23701/sr
title: EPOS horizontal strain rates

description: Strain rates calculated from GNSS-derived velocities with the software package StrainTool (https://dsolab.github.io/StrainTool/). The strain-rate product is updated whenever a new official EPOS velocity field is made available through the EPOS Data Portal. This will be done within four weeks after the velocity field can be accessed. Available versions are linked from this website.
DOI: 10.34740/kaggle/dsv/4926435
title: Egypt Gold Prices | Daily Updated
DOI: 10.6084/m9.figshare.17874764
title: Synthesis, spectroscopic characterization, molecular docking and in vitro cytotoxicity investigations on 8-Amino-6-Methoxy Quinolinium Picrate: a novel breast cancer drug

description: Density Functional Theory (DFT) studies of the 8-Amino-6-Methoxy Quinolinium Picrate (8A6MQP) molecule have been carried out with extensive and accurate investigations of detailed vibrational and spectroscopic investigations as well as validated experimentally. The 8A6MQP sample was synthesized and characterized using FT-IR, FT-Raman, FT-NMR and UV-Vis spectroscopic techniques. Subsequently, the optimized molecular structure and harmonic resonance frequencies of the molecule were computed based on DFT/B3LYP method with a 6-311G++(d,p) basis set using the Gaussian 09 program. The experimental and calculated vibrational wavenumbers were assigned. The absorption spectrum of the molecule was computed in the liquid phase (ethanol), which exhibits n to л* electronic transition and compared with the observed UV-Vis spectrum. Frontier molecular orbital analysis shows the molecular reactivity and kinetic stability of the molecule. The Mulliken atomic charge distribution and molecular electrostatic potential surface analysis of the molecule validate the reactive site of the molecule. The natural bond orbital analysis proves the bioactivity of the molecule. Molecular docking analysis indicates that the 8A6MQP molecule inhibits the action of DNA topoisomerase 2-alpha protein, which is associated with breast cancer. In addition, the in vitro cytotoxicity analysis of the 8A6MQP molecule against human cervical cancer cell lines (ME180) and human breast cancer cell lines (MDA MB 231) were determined by MTT assay, which evidences that the title molecule exhibits higher inhibition against the breast cancer cell lines compared to that of cervical cancer cell lines. Hence, the present study paves the way for the development of novel drugs in the treatment of breast cancer. Communicated by Ramaswamy H. Sarma
DOI: 10.6084/m9.figshare.17874764.v2
title: Synthesis, spectroscopic characterization, molecular docking and in vitro cytotoxicity investigations on 8-Amino-6-Methoxy Quinolinium Picrate: a novel breast cancer drug

description: Density Functional Theory (DFT) studies of the 8-Amino-6-Methoxy Quinolinium Picrate (8A6MQP) molecule have been carried out with extensive and accurate investigations of detailed vibrational and spectroscopic investigations as well as validated experimentally. The 8A6MQP sample was synthesized and characterized using FT-IR, FT-Raman, FT-NMR and UV-Vis spectroscopic techniques. Subsequently, the optimized molecular structure and harmonic resonance frequencies of the molecule were computed based on DFT/B3LYP method with a 6-311G++(d,p) basis set using the Gaussian 09 program. The experimental and calculated vibrational wavenumbers were assigned. The absorption spectrum of the molecule was computed in the liquid phase (ethanol), which exhibits n to л* electronic transition and compared with the observed UV-Vis spectrum. Frontier molecular orbital analysis shows the molecular reactivity and kinetic stability of the molecule. The Mulliken atomic charge distribution and molecular electrostatic potential surface analysis of the molecule validate the reactive site of the molecule. The natural bond orbital analysis proves the bioactivity of the molecule. Molecular docking analysis indicates that the 8A6MQP molecule inhibits the action of DNA topoisomerase 2-alpha protein, which is associated with breast cancer. In addition, the in vitro cytotoxicity analysis of the 8A6MQP molecule against human cervical cancer cell lines (ME180) and human breast cancer cell lines (MDA MB 231) were determined by MTT assay, which evidences that the title molecule exhibits higher inhibition against the breast cancer cell lines compared to that of cervical cancer cell lines. Hence, the present study paves the way for the development of novel drugs in the treatment of breast cancer. Communicated by Ramaswamy H. Sarma
DOI: 10.6084/m9.figshare.17874756.v1
title: Identification of SARS-CoV-2 main protease inhibitors from FDA-approved drugs by artificial intelligence-supported activity prediction system

description: Although a certain level of efficacy and safety of several vaccine products against severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) have been established, unmet medical needs for orally active small molecule therapeutic drugs are still very high. As a key drug target molecule, SARS-CoV-2 main protease (M<sup>pro</sup>) is focused and large number of <i>in-silico</i> screenings, a part of which were supported by artificial intelligence (AI), have been conducted to identify M<sup>pro</sup> inhibitors both through drug repurposing and drug discovery approaches. In the many drug-repurposing studies, docking simulation-based technologies have been mainly employed and contributed to the identification of several M<sup>pro</sup> binders. On the other hand, because AI-guided INTerprotein’s Engine for New Drug Design (AI-guided INTENDD), an AI-supported activity prediction system for small molecules, enables to propose the potential binders by proprietary AI scores but not docking scores, it was expected to identify novel potential M<sup>pro</sup> binders from FDA-approved drugs. As a result, we selected 20 potential M<sup>pro</sup> binders using AI-guided INTENDD, of which 13 drugs showed M<sup>pro</sup>-binding signal by surface plasmon resonance (SPR) method. Six (6) compounds among the 13 positive drugs were identified for the first time by the present study. Furthermore, it was verified that vorapaxar bound to M<sup>pro</sup> with a K<sub>d</sub> value of 27 µM by SPR method and inhibited virus replication in SARS-CoV-2 infected cells with an EC<sub>50</sub> value of 11 µM. Communicated by Ramaswamy H. Sarma
DOI: 10.6084/m9.figshare.17874764.v1
title: Synthesis, spectroscopic characterization, molecular docking and in vitro cytotoxicity investigations on 8-Amino-6-Methoxy Quinolinium Picrate: a novel breast cancer drug

description: Density Functional Theory (DFT) studies of the 8-Amino-6-Methoxy Quinolinium Picrate (8A6MQP) molecule have been carried out with extensive and accurate investigations of detailed vibrational and spectroscopic investigations as well as validated experimentally. The 8A6MQP sample was synthesized and characterized using FT-IR, FT-Raman, FT-NMR and UV-Vis spectroscopic techniques. Subsequently, the optimized molecular structure and harmonic resonance frequencies of the molecule were computed based on DFT/B3LYP method with a 6-311G++(d,p) basis set using the Gaussian 09 program. The experimental and calculated vibrational wavenumbers were assigned. The absorption spectrum of the molecule was computed in the liquid phase (ethanol), which exhibits n to л* electronic transition and compared with the observed UV-Vis spectrum. Frontier molecular orbital analysis shows the molecular reactivity and kinetic stability of the molecule. The Mulliken atomic charge distribution and molecular electrostatic potential surface analysis of the molecule validate the reactive site of the molecule. The natural bond orbital analysis proves the bioactivity of the molecule. Molecular docking analysis indicates that the 8A6MQP molecule inhibits the action of DNA topoisomerase 2-alpha protein, which is associated with breast cancer. In addition, the in vitro cytotoxicity analysis of the 8A6MQP molecule against human cervical cancer cell lines (ME180) and human breast cancer cell lines (MDA MB 231) were determined by MTT assay, which evidences that the title molecule exhibits higher inhibition against the breast cancer cell lines compared to that of cervical cancer cell lines. Hence, the present study paves the way for the development of novel drugs in the treatment of breast cancer. Communicated by Ramaswamy H. Sarma
DOI: 10.6084/m9.figshare.17874756
title: Identification of SARS-CoV-2 main protease inhibitors from FDA-approved drugs by artificial intelligence-supported activity prediction system

description: Although a certain level of efficacy and safety of several vaccine products against severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) have been established, unmet medical needs for orally active small molecule therapeutic drugs are still very high. As a key drug target molecule, SARS-CoV-2 main protease (M<sup>pro</sup>) is focused and large number of <i>in-silico</i> screenings, a part of which were supported by artificial intelligence (AI), have been conducted to identify M<sup>pro</sup> inhibitors both through drug repurposing and drug discovery approaches. In the many drug-repurposing studies, docking simulation-based technologies have been mainly employed and contributed to the identification of several M<sup>pro</sup> binders. On the other hand, because AI-guided INTerprotein’s Engine for New Drug Design (AI-guided INTENDD), an AI-supported activity prediction system for small molecules, enables to propose the potential binders by proprietary AI scores but not docking scores, it was expected to identify novel potential M<sup>pro</sup> binders from FDA-approved drugs. As a result, we selected 20 potential M<sup>pro</sup> binders using AI-guided INTENDD, of which 13 drugs showed M<sup>pro</sup>-binding signal by surface plasmon resonance (SPR) method. Six (6) compounds among the 13 positive drugs were identified for the first time by the present study. Furthermore, it was verified that vorapaxar bound to M<sup>pro</sup> with a K<sub>d</sub> value of 27 µM by SPR method and inhibited virus replication in SARS-CoV-2 infected cells with an EC<sub>50</sub> value of 11 µM. Communicated by Ramaswamy H. Sarma