cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.19242106
title: Additional file 27 of Dysbiosis of skin microbiome and gut microbiome in melanoma progression

description: Additional file 27. Predicted functional KEGGpathways at levels 1, 2 and 3 in the faecal microbiota of different animalmodels (white, crossbred, MeLiM piglets) at different disease stat (control,melanoma regression and melanoma regression)
DOI: 10.6084/m9.figshare.19242100
title: Additional file 26 of Dysbiosis of skin microbiome and gut microbiome in melanoma progression

description: Additional file 26. Predicted functional KEGGpathways at levels 1, 2 and 3 in the skin microbiome of several cutaneoussamples (healthy skin, melanoma surface and melanoma tissue) from differentanimal models (white, crossbred, MeLiM piglets) at different disease states(control, melanoma regression and melanoma regression).
DOI: 10.6084/m9.figshare.19242094
title: Additional file 25 of Dysbiosis of skin microbiome and gut microbiome in melanoma progression

description: Additional file 25. The relative abundances ofthe bacterial community in the faecal microbiota of different animal models atdifferent ages at phylum and genus levels.
DOI: 10.6084/m9.figshare.19242088
title: Additional file 24 of Dysbiosis of skin microbiome and gut microbiome in melanoma progression

description: Additional file 24. The relative abundances ofthe bacterial community in skin microbiota of several cutaneous samples fromdifferent animal models at different ages at phylum and genus levels.
DOI: 10.6084/m9.figshare.19242085
title: Additional file 23 of Dysbiosis of skin microbiome and gut microbiome in melanoma progression

description: Additional file 23. Pairwise comparison ofalpha diversity of faecal microbiota of animal models (white, crossbred, MeLiMpiglets) at different stat (control, melanoma regression and melanomaregression) at different ages (8, 10, 12 weeks) measured by Chao, Evenness,Shannon and Simpson index of diversity using Kruskal–Wallis pairwise test(p-value ≤ 0.05).
DOI: 10.6084/m9.figshare.19242079
title: Additional file 22 of Dysbiosis of skin microbiome and gut microbiome in melanoma progression

description: Additional file 22. Pairwise comparison ofalpha diversity of cutaneous bacterial communities of animal models (white,crossbred, MeLiM piglets) in different skin samples (healthy skin, melanoma surfaceand melanoma tissue), at different stat (control, melanoma regression andmelanoma regression) at different ages (8, 10, 12 weeks) measured by Chao,Evenness, Shannon and Simpson index of diversity using Kruskal–Wallis pairwisetest (p-value ≤ 0.05).
DOI: 10.5517/ccdc.csd.cc29cgrx
title: CCDC 2126189: Experimental Crystal Structure Determination

description: Related Article: Yuu Kajiwara, Hidetaka Nakai|2022|CrystEngComm|24|1437|doi:10.1039/D1CE01613J
DOI: 10.5517/ccdc.csd.cc29cgsy
title: CCDC 2126190: Experimental Crystal Structure Determination

description: Related Article: Yuu Kajiwara, Hidetaka Nakai|2022|CrystEngComm|24|1437|doi:10.1039/D1CE01613J
DOI: 10.5517/ccdc.csd.cc29fmv7
title: CCDC 2128269: Experimental Crystal Structure Determination

description: Related Article: Thomas Höllerhage, Thomas P. Spaniol, Ambre Carpentier, Laurent Maron, Jun Okuda|2022|Inorg.Chem.|61|3309|doi:10.1021/acs.inorgchem.1c03894
DOI: 10.5517/ccdc.csd.cc29fmzc
title: CCDC 2128273: Experimental Crystal Structure Determination

description: Related Article: Fang-Che Hsueh, Luciano Barluzzi, Megan Keener, Thayalan Rajeshkumar, Laurent Maron, Rosario Scopelliti, Marinella Mazzanti|2022|J.Am.Chem.Soc.|144|3222|doi:10.1021/jacs.1c13150
DOI: 10.5517/ccdc.csd.cc29fn0f
title: CCDC 2128274: Experimental Crystal Structure Determination

description: Related Article: Fang-Che Hsueh, Luciano Barluzzi, Megan Keener, Thayalan Rajeshkumar, Laurent Maron, Rosario Scopelliti, Marinella Mazzanti|2022|J.Am.Chem.Soc.|144|3222|doi:10.1021/jacs.1c13150
DOI: 10.5517/ccdc.csd.cc29fn2h
title: CCDC 2128276: Experimental Crystal Structure Determination

description: Related Article: Fang-Che Hsueh, Luciano Barluzzi, Megan Keener, Thayalan Rajeshkumar, Laurent Maron, Rosario Scopelliti, Marinella Mazzanti|2022|J.Am.Chem.Soc.|144|3222|doi:10.1021/jacs.1c13150
DOI: 10.5517/ccdc.csd.cc29fn1g
title: CCDC 2128275: Experimental Crystal Structure Determination

description: Related Article: Fang-Che Hsueh, Luciano Barluzzi, Megan Keener, Thayalan Rajeshkumar, Laurent Maron, Rosario Scopelliti, Marinella Mazzanti|2022|J.Am.Chem.Soc.|144|3222|doi:10.1021/jacs.1c13150
DOI: 10.5517/ccdc.csd.cc29fvh3
title: CCDC 2128475: Experimental Crystal Structure Determination

description: Related Article: Fang-Che Hsueh, Luciano Barluzzi, Megan Keener, Thayalan Rajeshkumar, Laurent Maron, Rosario Scopelliti, Marinella Mazzanti|2022|J.Am.Chem.Soc.|144|3222|doi:10.1021/jacs.1c13150
DOI: 10.5517/ccdc.csd.cc29fvg2
title: CCDC 2128474: Experimental Crystal Structure Determination

description: Related Article: Fang-Che Hsueh, Luciano Barluzzi, Megan Keener, Thayalan Rajeshkumar, Laurent Maron, Rosario Scopelliti, Marinella Mazzanti|2022|J.Am.Chem.Soc.|144|3222|doi:10.1021/jacs.1c13150
DOI: 10.5517/ccdc.csd.cc28mx0v
title: CCDC 2104497: Experimental Crystal Structure Determination

description: Related Article: Fang-Che Hsueh, Luciano Barluzzi, Megan Keener, Thayalan Rajeshkumar, Laurent Maron, Rosario Scopelliti, Marinella Mazzanti|2022|J.Am.Chem.Soc.|144|3222|doi:10.1021/jacs.1c13150
DOI: 10.5517/ccdc.csd.cc29hf9k
title: CCDC 2129988: Experimental Crystal Structure Determination

description: Related Article: Yu Cheng, Zheng Yin, Wei-Min Ma, Zhao-Xuan He, Xuan Yao, Wen-Yu Lv|2022|Inorg.Chem.|61|3327|doi:10.1021/acs.inorgchem.1c03982
DOI: 10.5281/zenodo.5915151
title: Multi-year dataset for groundwater level, temperature, and chemical and isotopic compositions of different water bodies in an alpine catchment on the northeastern Tibetan Plateau, China

description: Here we provide the multi-year dataset for groundwater level, temperature, and chemical and isotopic compositions of different water bodies in an alpine catchment on the northeastern Tibetan Plateau, China. The first file contains monitoring data, including groundwater levels and ground temperatures. The second file includes the results of the sample analyses as well as the numbers and locations of the sampling sites.
DOI: 10.5281/zenodo.6296057
title: Multi-year dataset for groundwater level, temperature, and chemical and isotopic compositions of different water bodies in an alpine catchment on the northeastern Qinghai-Tibet Plateau, China

description: Here we provide the multi-year dataset for groundwater level, temperature, and chemical and isotopic compositions of different water bodies in an alpine catchment on the northeastern Qinghai-Tibet Plateau, China. The first file contains monitoring data, including groundwater levels and ground temperatures. The second file includes the results of the sample analyses as well as the numbers and locations of the sampling sites.
DOI: 10.5281/zenodo.5184469
title: Multi-year dataset for groundwater level, temperature, and chemical and isotopic compositions of different water bodies in an alpine catchment on the northeastern Qinghai-Tibet Plateau, China

description: Here we provide the multi-year dataset for groundwater level, temperature, and chemical and isotopic compositions of different water bodies in an alpine catchment on the northeastern Qinghai-Tibet Plateau, China. The first file contains monitoring data, including groundwater levels and ground temperatures. The second file includes the results of the sample analyses as well as the numbers and locations of the sampling sites.
DOI: 10.6084/m9.figshare.13148516
title: Secondary metabolites from spice and herbs as potential multitarget inhibitors of SARS-CoV-2 proteins

description: Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has been responsible for the current global pandemic that has caused a death toll of &gt;1.12 million worldwide and number continues to climb in several countries. Currently, there are neither specific antiviral drugs nor vaccines for the treatment and prevention of COVID-19. We screened <i>in silico</i>, a group of natural spice and herbal secondary metabolites (SMs) for their inhibition efficacy against multiple target proteins of SARS-CoV-2 as well as the human angiotensin-converting enzyme 2 protein. Docking and simulation results indicated that epicatechin, embelin, hesperidin, cafestol, murrayanine and murrayaquinone-A have higher inhibition efficacy over at least one of the known antiviral drugs such as Hydroxychloroquine, Remdesivir and Ribavirin. Combination of these potentially effective SMs from their respective plant sources was analysed, and its absorption and acute oral toxicity were examined in Wistar rats and classified as category 5 as per the Globally Harmonized System. The identified SMs may be useful in the development of preventive nutraceuticals, food supplements and antiviral drugs. Communicated by Ramaswamy H. Sarma
DOI: 10.6084/m9.figshare.13148516.v1
title: Secondary metabolites from spice and herbs as potential multitarget inhibitors of SARS-CoV-2 proteins

description: Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has been responsible for the current global pandemic that has caused a death toll of &gt;1.12 million worldwide and number continues to climb in several countries. Currently, there are neither specific antiviral drugs nor vaccines for the treatment and prevention of COVID-19. We screened <i>in silico</i>, a group of natural spice and herbal secondary metabolites (SMs) for their inhibition efficacy against multiple target proteins of SARS-CoV-2 as well as the human angiotensin-converting enzyme 2 protein. Docking and simulation results indicated that epicatechin, embelin, hesperidin, cafestol, murrayanine and murrayaquinone-A have higher inhibition efficacy over at least one of the known antiviral drugs such as Hydroxychloroquine, Remdesivir and Ribavirin. Combination of these potentially effective SMs from their respective plant sources was analysed, and its absorption and acute oral toxicity were examined in Wistar rats and classified as category 5 as per the Globally Harmonized System. The identified SMs may be useful in the development of preventive nutraceuticals, food supplements and antiviral drugs. Communicated by Ramaswamy H. Sarma
DOI: 10.6084/m9.figshare.13141340
title: High-throughput virtual screening of drug databanks for potential inhibitors of SARS-CoV-2 spike glycoprotein

description: COVID-19, which is caused by a novel coronavirus known as SARS-CoV-2, has spread rapidly around the world, and it has infected more than 29 million individuals as recorded on 16 September 2020. Much effort has been made to stop the virus from spreading, and there are currently no approved pharmaceutical products to treat COVID-19. Here, we apply an <i>in silico</i> approach to investigate more than 3800 FDA approved drugs on the viral RBD S<sub>1</sub>-ACE2 interface as a target. The compounds were investigated through flexible ligand docking, ADME property calculations and protein–ligand interaction maps. Molecular dynamics (MD) simulations were also performed on eleven compounds to study the stability and the interactions of the protein–ligand complexes. The MD simulations show that bagrosin, chidamide, ebastine, indacaterol, regorafenib, salazosulfadimidine, silodosin and tasosartan are relatively stable near the C terminal domain (CTD1) of the S<sub>1</sub> subunit of the viral S protein. The relative MMGBSA binding energies show that silodosin has the best binding to the target. The constant velocity steered molecular dynamics (SMD) simulations show that silodosin preferentially interacts with the RBD S<sub>1</sub> and has potential to act as an interfering compound between viral spike–host ACE2 interactions. Communicated by Ramaswamy H. Sarma
DOI: 10.6084/m9.figshare.13148476
title: Understanding reactivity of a triazole derivative and its interaction with graphene and doped/undoped-coronene—a DFT study

description: In the present study, 4-[(<i>E</i>)-(2-chorobenzylidene)amino]-3-(2-chlorobenzyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione (CAC) was characterized by spectroscopic investigations. The complete vibrational assignments of frequencies based on PED analysis was determined by DFT through <i>ω</i>B97X-D method with the level of 6-31g(d) basis and compared with experimental values. Recently nanocluster based drug delivery systems have become the most skilful to study. Interaction mechanism of CAC over coronene (G), doped CAC-G-X (X = B/N/P) and with graphene were investigated. Variations in chemical descriptors are also noted to understand sensing property of CAC molecule-nanoclusters. The analysis of different properties demonstrates enhancement effect which makes it significant in detecting CAC in other products. Molecular electrostatic potential energy surface was employed to investigate the most reactive sites. Besides to gain better insight on structural features, HOMO-LUMO band gap energy and other chemical parameters was obtained. The anticancer activity of CAC against various inhibitors for different protein targets (4AT9, 6NE5, 5ZBQ, and 3A43) was studied using molecular docking. Communicated by Ramaswamy H. Sarma
DOI: 10.6084/m9.figshare.13141340.v1
title: High-throughput virtual screening of drug databanks for potential inhibitors of SARS-CoV-2 spike glycoprotein

description: COVID-19, which is caused by a novel coronavirus known as SARS-CoV-2, has spread rapidly around the world, and it has infected more than 29 million individuals as recorded on 16 September 2020. Much effort has been made to stop the virus from spreading, and there are currently no approved pharmaceutical products to treat COVID-19. Here, we apply an <i>in silico</i> approach to investigate more than 3800 FDA approved drugs on the viral RBD S<sub>1</sub>-ACE2 interface as a target. The compounds were investigated through flexible ligand docking, ADME property calculations and protein–ligand interaction maps. Molecular dynamics (MD) simulations were also performed on eleven compounds to study the stability and the interactions of the protein–ligand complexes. The MD simulations show that bagrosin, chidamide, ebastine, indacaterol, regorafenib, salazosulfadimidine, silodosin and tasosartan are relatively stable near the C terminal domain (CTD1) of the S<sub>1</sub> subunit of the viral S protein. The relative MMGBSA binding energies show that silodosin has the best binding to the target. The constant velocity steered molecular dynamics (SMD) simulations show that silodosin preferentially interacts with the RBD S<sub>1</sub> and has potential to act as an interfering compound between viral spike–host ACE2 interactions. Communicated by Ramaswamy H. Sarma
DOI: 10.6084/m9.figshare.13148476.v1
title: Understanding reactivity of a triazole derivative and its interaction with graphene and doped/undoped-coronene—a DFT study

description: In the present study, 4-[(<i>E</i>)-(2-chorobenzylidene)amino]-3-(2-chlorobenzyl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione (CAC) was characterized by spectroscopic investigations. The complete vibrational assignments of frequencies based on PED analysis was determined by DFT through <i>ω</i>B97X-D method with the level of 6-31g(d) basis and compared with experimental values. Recently nanocluster based drug delivery systems have become the most skilful to study. Interaction mechanism of CAC over coronene (G), doped CAC-G-X (X = B/N/P) and with graphene were investigated. Variations in chemical descriptors are also noted to understand sensing property of CAC molecule-nanoclusters. The analysis of different properties demonstrates enhancement effect which makes it significant in detecting CAC in other products. Molecular electrostatic potential energy surface was employed to investigate the most reactive sites. Besides to gain better insight on structural features, HOMO-LUMO band gap energy and other chemical parameters was obtained. The anticancer activity of CAC against various inhibitors for different protein targets (4AT9, 6NE5, 5ZBQ, and 3A43) was studied using molecular docking. Communicated by Ramaswamy H. Sarma
DOI: 10.6084/m9.figshare.13117724
title: Potential therapeutic effect of turmeric contents against SARS-CoV-2 compared with experimental COVID-19 therapies: in silico study

description: Inspired by the ‘There is no scientific evidence that turmeric prevents COVID-19’ statement made by WHO, the protective or therapeutic potential of the compounds in turmeric contents was investigated against COVID-19 with in silico methodology. The drugs used for experimental COVID-19 therapies were included in this study using the same method for comparison with turmeric components. The 30 turmeric compounds and nine drugs were performed in the docking procedure for vital proteins of COVID-19. With evaluations based on docking scores, the Prime MMGBSA binding free energy and protein-ligand interactions were identified in detail. The 100 ns MD simulations were also performed to assess the stability of the ligands at the binding site of the target proteins. The Root Mean Square Deviation (RMSD) is used to obtain the average displacement for a particular frame concerning a reference frame. The results of this study are suggesting that turmeric spice have a potential to inhibit the SARS-CoV-2 vital proteins and can be use a therapeutic or protective agent against SARS-CoV-2 via inhibiting key protein of the SARS-CoV-2 virus. The compound 4, 23 and 6 are the most prominent inhibitor for the main protease, the spike glycoprotein and RNA polymerase of virus, respectively. The MD simulation validated the stability of ligand-protein interactions. The compactness of the complexes was shown using a radius of gyration. ADME properties of featured compounds are in range of 95% drug molecules. It is hoped that the outputs of this study will contribute to the struggle of humanity with COVID-19. Communicated by Ramaswamy H. Sarma
DOI: 10.6084/m9.figshare.13200275.v1
title: Computationally validated SARS-CoV-2 CTL and HTL Multi-Patch vaccines, designed by reverse epitomics approach, show potential to cover large ethnically distributed human population worldwide

description: The SARS-CoV-2 (Severe Acute Respiratory Syndrome Coronavirus 2) is responsible for the COVID-19 outbreak. The highly contagious COVID-19 disease has spread to 216 countries in less than six months. Though several vaccine candidates are being claimed, an effective vaccine is yet to come. A novel reverse epitomics approach, ‘overlapping-epitope-clusters-to-patches’ method is utilized to identify the antigenic regions from the SARS-CoV-2 proteome. These antigenic regions are named as ‘Ag-Patch or Ag-Patches’, for Antigenic Patch or Patches. The identification of Ag-Patches is based on the clusters of overlapping epitopes rising from SARS-CoV-2 proteins. Further, we have utilized the identified Ag-Patches to design Multi-Patch Vaccines (MPVs), proposing a novel method for the vaccine design. The designed MPVs were analyzed for immunologically crucial parameters, physiochemical properties and cDNA constructs. We identified 73 CTL (Cytotoxic T-Lymphocyte) and 49 HTL (Helper T-Lymphocyte) novel Ag-Patches from the proteome of SARS-CoV-2. The identified Ag-Patches utilized to design MPVs cover 768 overlapping epitopes targeting 55 different HLA alleles leading to 99.98% of world human population coverage. The MPVs and Toll-Like Receptor ectodomain complex shows stable complex formation tendency. Further, the cDNA analysis favors high expression of the MPVs constructs in a human cell line. We identified highly immunogenic novel Ag-Patches from the entire proteome of SARS CoV-2 by a novel reverse epitomics approach and utilized them to design MPVs. We conclude that the novel MPVs could be a highly potential novel approach to combat SARS-CoV-2, with greater effectiveness, high specificity and large human population coverage worldwide. Communicated by Ramaswamy H. Sarma
DOI: 10.6084/m9.figshare.13200275
title: Computationally validated SARS-CoV-2 CTL and HTL Multi-Patch vaccines, designed by reverse epitomics approach, show potential to cover large ethnically distributed human population worldwide

description: The SARS-CoV-2 (Severe Acute Respiratory Syndrome Coronavirus 2) is responsible for the COVID-19 outbreak. The highly contagious COVID-19 disease has spread to 216 countries in less than six months. Though several vaccine candidates are being claimed, an effective vaccine is yet to come. A novel reverse epitomics approach, ‘overlapping-epitope-clusters-to-patches’ method is utilized to identify the antigenic regions from the SARS-CoV-2 proteome. These antigenic regions are named as ‘Ag-Patch or Ag-Patches’, for Antigenic Patch or Patches. The identification of Ag-Patches is based on the clusters of overlapping epitopes rising from SARS-CoV-2 proteins. Further, we have utilized the identified Ag-Patches to design Multi-Patch Vaccines (MPVs), proposing a novel method for the vaccine design. The designed MPVs were analyzed for immunologically crucial parameters, physiochemical properties and cDNA constructs. We identified 73 CTL (Cytotoxic T-Lymphocyte) and 49 HTL (Helper T-Lymphocyte) novel Ag-Patches from the proteome of SARS-CoV-2. The identified Ag-Patches utilized to design MPVs cover 768 overlapping epitopes targeting 55 different HLA alleles leading to 99.98% of world human population coverage. The MPVs and Toll-Like Receptor ectodomain complex shows stable complex formation tendency. Further, the cDNA analysis favors high expression of the MPVs constructs in a human cell line. We identified highly immunogenic novel Ag-Patches from the entire proteome of SARS CoV-2 by a novel reverse epitomics approach and utilized them to design MPVs. We conclude that the novel MPVs could be a highly potential novel approach to combat SARS-CoV-2, with greater effectiveness, high specificity and large human population coverage worldwide. Communicated by Ramaswamy H. Sarma
DOI: 10.6084/m9.figshare.30021925
title: Chagan Nuur_pollen data

description: This dataset comprises original pollen percentage data alongside regional vegetation coverage estimates corrected using the REVEALS model, derived from sediments of Chagan Nuur in eastern Inner Mongolia, covering the past ~11,600 years. Utilizing these data, we provide a comprehensive record of vegetation succession spanning ~11,600 years within the forest–steppe ecotone of northern China.
DOI: 10.6084/m9.figshare.30021925.v1
title: Chagan Nuur_pollen data

description: This dataset comprises original pollen percentage data alongside regional vegetation coverage estimates corrected using the REVEALS model, derived from sediments of Chagan Nuur in eastern Inner Mongolia, covering the past ~11,600 years. Utilizing these data, we provide a comprehensive record of vegetation succession spanning ~11,600 years within the forest–steppe ecotone of northern China.
DOI: 10.5281/zenodo.17011885
title: Wildfire model benchmarking input files

description: This is the set of input files for the Farsite, Prometheus, ELMFIRE, EPD, EPD-ConvLSTM, and FDS LS wildfire spread models, to conduct a benchmarkign study. It is written by Nikolaos Kalogeropoulos and Guillermo Rein, Imperial College London, UK, and it is based on the journal paper under review:

N. Kalogeropoulos, G Rein, Benchmarking Wildfire Spread Models: Semi-Empirical, Machine Learning, and an Ensemble Approach, Fire Technology, 2025.

Contact authors at g.rein@imperial.ac.uk and reingu@gmail.comWork funded by Engineering and Physical Sciences Research CouncilFile published under a Creative Commons license CC BY 4.0