cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.6084/m9.figshare.21505984
title: Cholesteryl ester transfer protein inhibitory oxoacetamido-benzamide derivatives: Glide docking, pharmacophore mapping, and synthesis

description: Abstract Dyslipidemia is an abnormal lipid profile associated with many common diseases, including coronary heart disease and atherosclerosis. Cholesteryl ester transfer protein (CETP) is a hydrophobic plasma glycoprotein that is responsible for the transfer of cholesteryl ester from high-density lipoprotein athero-protective particles to pro-atherogenic very low-density lipoprotein and low-density lipoprotein particles. The requirement for new CETP inhibitors, which block this process has driven our current work. Here, the synthesis as well as the ligand-based and structure-based design of seven oxoacetamido-benzamides 9a-g with CETP inhibitory activity is described. An in vitro study demonstrated that most of these compounds have appreciable CETP inhibitory activity. Compound 9g showed the highest inhibitory activity against CETP with an IC50 of 0.96 μM. Glide docking data for compounds 9a-g and torcetrapib provide evidence that they are accommodated in the CETP active site where hydrophobic interactions drive ligand/CETP complex formation. Furthermore, compounds 9a-g match the features of known CETP active inhibitors, providing a rationale for their high docking scores against the CETP binding domain. Therefore, these oxoacetamido-benzamides show potential for use as novel CETP inhibitors.
DOI: 10.6084/m9.figshare.21505984.v1
title: Cholesteryl ester transfer protein inhibitory oxoacetamido-benzamide derivatives: Glide docking, pharmacophore mapping, and synthesis

description: Abstract Dyslipidemia is an abnormal lipid profile associated with many common diseases, including coronary heart disease and atherosclerosis. Cholesteryl ester transfer protein (CETP) is a hydrophobic plasma glycoprotein that is responsible for the transfer of cholesteryl ester from high-density lipoprotein athero-protective particles to pro-atherogenic very low-density lipoprotein and low-density lipoprotein particles. The requirement for new CETP inhibitors, which block this process has driven our current work. Here, the synthesis as well as the ligand-based and structure-based design of seven oxoacetamido-benzamides 9a-g with CETP inhibitory activity is described. An in vitro study demonstrated that most of these compounds have appreciable CETP inhibitory activity. Compound 9g showed the highest inhibitory activity against CETP with an IC50 of 0.96 μM. Glide docking data for compounds 9a-g and torcetrapib provide evidence that they are accommodated in the CETP active site where hydrophobic interactions drive ligand/CETP complex formation. Furthermore, compounds 9a-g match the features of known CETP active inhibitors, providing a rationale for their high docking scores against the CETP binding domain. Therefore, these oxoacetamido-benzamides show potential for use as novel CETP inhibitors.
DOI: 10.6084/m9.figshare.21505985
title: Clinical utility of Phototest via teleneuropsychology in Chilean rural older adults

description: ABSTRACT. The COVID-19 pandemic has shown the need for neuropsychological care for older adults with memory complaints in different contexts, including rural areas or areas with difficult access. Objective: This study aimed to analyze the clinical utility of the Phototest, through telemedicine, to identify mild cognitive impairment in rural older adults with memory complaints, during the COVID-19 pandemic. Methods: We performed a cross-sectional, case-control, and clinical utility comparison of brief cognitive tests (BCTs). The sample included 111 rural elderly people with mild cognitive impairment (MCI) and 130 healthy controls from the Los Lagos region, Chile. The instruments adopted were modified Mini-Mental State Examination (MMSEm) and adapted version of the Phototest (PT) for Chile. Results: To identify mild cognitive impairment, using a cutoff score of 27-28 points, the Phototest showed a sensitivity of 96.6% and a specificity of 81.8%; indicators superior to those of the MMSEm. Conclusions: The Phototest is more accurate than the MMSEm in identifying cognitive alterations in rural older adults with cognitive memory complaints through telemedicine. Therefore, its use in primary care is recommended in order to perform early detection of preclinical cognitive alterations in mild cognitive impairment or neurodegenerative diseases.
DOI: 10.6084/m9.figshare.21505985.v1
title: Clinical utility of Phototest via teleneuropsychology in Chilean rural older adults

description: ABSTRACT. The COVID-19 pandemic has shown the need for neuropsychological care for older adults with memory complaints in different contexts, including rural areas or areas with difficult access. Objective: This study aimed to analyze the clinical utility of the Phototest, through telemedicine, to identify mild cognitive impairment in rural older adults with memory complaints, during the COVID-19 pandemic. Methods: We performed a cross-sectional, case-control, and clinical utility comparison of brief cognitive tests (BCTs). The sample included 111 rural elderly people with mild cognitive impairment (MCI) and 130 healthy controls from the Los Lagos region, Chile. The instruments adopted were modified Mini-Mental State Examination (MMSEm) and adapted version of the Phototest (PT) for Chile. Results: To identify mild cognitive impairment, using a cutoff score of 27-28 points, the Phototest showed a sensitivity of 96.6% and a specificity of 81.8%; indicators superior to those of the MMSEm. Conclusions: The Phototest is more accurate than the MMSEm in identifying cognitive alterations in rural older adults with cognitive memory complaints through telemedicine. Therefore, its use in primary care is recommended in order to perform early detection of preclinical cognitive alterations in mild cognitive impairment or neurodegenerative diseases.
DOI: 10.5517/ccdc.csd.cc2c4pw3
title: CCDC 2179265: Experimental Crystal Structure Determination

description: Related Article: Yusuke Shibuya, Amane Matsunaga, Daisuke Kumaki, Shizuo Tokito, Hiroshi Katagiri|2022|Cryst.Growth Des.|22|6554|doi:10.1021/acs.cgd.2c00783
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.cc2c4px4
title: CCDC 2179266: Experimental Crystal Structure Determination

description: Related Article: Yusuke Shibuya, Amane Matsunaga, Daisuke Kumaki, Shizuo Tokito, Hiroshi Katagiri|2022|Cryst.Growth Des.|22|6554|doi:10.1021/acs.cgd.2c00783
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.cc2c4py5
title: CCDC 2179267: Experimental Crystal Structure Determination

description: Related Article: Yusuke Shibuya, Amane Matsunaga, Daisuke Kumaki, Shizuo Tokito, Hiroshi Katagiri|2022|Cryst.Growth Des.|22|6554|doi:10.1021/acs.cgd.2c00783
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.cc2byjmg
title: CCDC 2173336: Experimental Crystal Structure Determination

description: Related Article: Sanjukta Pahar, Vishal Sharma, Biplab Mahata, Christy P. George, Himanshu Sharma, Kumar Vanka, Sakya S. Sen|2022|Inorg.Chem.|61|17370|doi:10.1021/acs.inorgchem.2c03227
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.cc2chvf5
title: CCDC 2189977: Experimental Crystal Structure Determination

description: Related Article: Shasha Jin, Molly M. Haskins, Yassin H. Andaloussi, Ruiling Ouyang, Junbo Gong, Michael J. Zaworotko|2022|Cryst.Growth Des.|22|6390|doi:10.1021/acs.cgd.2c00861
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.cc2bd8st
title: CCDC 2156756: Experimental Crystal Structure Determination

description: Related Article: Sanjukta Pahar, Vishal Sharma, Biplab Mahata, Christy P. George, Himanshu Sharma, Kumar Vanka, Sakya S. Sen|2022|Inorg.Chem.|61|17370|doi:10.1021/acs.inorgchem.2c03227
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.cc2bdjfq
title: CCDC 2156993: Experimental Crystal Structure Determination

description: Related Article: Sanjukta Pahar, Vishal Sharma, Biplab Mahata, Christy P. George, Himanshu Sharma, Kumar Vanka, Sakya S. Sen|2022|Inorg.Chem.|61|17370|doi:10.1021/acs.inorgchem.2c03227
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.cc2bd8vw
title: CCDC 2156758: Experimental Crystal Structure Determination

description: Related Article: Sanjukta Pahar, Vishal Sharma, Biplab Mahata, Christy P. George, Himanshu Sharma, Kumar Vanka, Sakya S. Sen|2022|Inorg.Chem.|61|17370|doi:10.1021/acs.inorgchem.2c03227
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.cc2cl2tw
title: CCDC 2192128: Experimental Crystal Structure Determination

description: Related Article: Yidian Wang, Qian-Cheng Luo, Yuan-Qi Zhai, Peng-Bo Jin, Zhendong Fu, Qi Sun, Fan-Ni Li, Yan-Zhen Zheng|2022|Cryst.Growth Des.|22|6398|doi:10.1021/acs.cgd.2c00892
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.cc2cl2vx
title: CCDC 2192129: Experimental Crystal Structure Determination

description: Related Article: Yidian Wang, Qian-Cheng Luo, Yuan-Qi Zhai, Peng-Bo Jin, Zhendong Fu, Qi Sun, Fan-Ni Li, Yan-Zhen Zheng|2022|Cryst.Growth Des.|22|6398|doi:10.1021/acs.cgd.2c00892
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.cc2clrk9
title: CCDC 2192771: Experimental Crystal Structure Determination

description: Related Article: Luca Sironi, Silvia Rizzato, Leonardo Lo Presti|2022|Cryst.Growth Des.|22|6627|doi:10.1021/acs.cgd.2c00846
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.cc2cm9z9
title: CCDC 2193311: Experimental Crystal Structure Determination

description: Related Article: Evridiki Michaels, Izar Capel Berdiell, Hari Babu Vasili, Christopher M. Pask, Mark J. Howard, Oscar Cespedes, Malcolm A. Halcrow|2022|Cryst.Growth Des.|22|6809|doi:10.1021/acs.cgd.2c00980
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.cc2cmb0c
title: CCDC 2193312: Experimental Crystal Structure Determination

description: Related Article: Evridiki Michaels, Izar Capel Berdiell, Hari Babu Vasili, Christopher M. Pask, Mark J. Howard, Oscar Cespedes, Malcolm A. Halcrow|2022|Cryst.Growth Des.|22|6809|doi:10.1021/acs.cgd.2c00980
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.cc2cmb1d
title: CCDC 2193313: Experimental Crystal Structure Determination

description: Related Article: Evridiki Michaels, Izar Capel Berdiell, Hari Babu Vasili, Christopher M. Pask, Mark J. Howard, Oscar Cespedes, Malcolm A. Halcrow|2022|Cryst.Growth Des.|22|6809|doi:10.1021/acs.cgd.2c00980
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.cc2cmb2f
title: CCDC 2193314: Experimental Crystal Structure Determination

description: Related Article: Evridiki Michaels, Izar Capel Berdiell, Hari Babu Vasili, Christopher M. Pask, Mark J. Howard, Oscar Cespedes, Malcolm A. Halcrow|2022|Cryst.Growth Des.|22|6809|doi:10.1021/acs.cgd.2c00980
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.cc2cmb3g
title: CCDC 2193315: Experimental Crystal Structure Determination

description: Related Article: Evridiki Michaels, Izar Capel Berdiell, Hari Babu Vasili, Christopher M. Pask, Mark J. Howard, Oscar Cespedes, Malcolm A. Halcrow|2022|Cryst.Growth Des.|22|6809|doi:10.1021/acs.cgd.2c00980
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.cc2cnb9p
title: CCDC 2194282: Experimental Crystal Structure Determination

description: Related Article: Su-Su Meng, Yue-Ming Yu, Fan-Zhi Bu, Cui-Wei Yan, Zhi-Yong Wu, Yan-Tuan Li|2022|Cryst.Growth Des.|22|6735|doi:10.1021/acs.cgd.2c00896
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.cc2cpbm1
title: CCDC 2195253: Experimental Crystal Structure Determination

description: Related Article: Zebediah C. Girvin, Laura F. Cotter, Hyung Yoon, Steven J. Chapman, James M. Mayer, Tehshik P. Yoon, Scott J. Miller|2022|J.Am.Chem.Soc.|144|20109|doi:10.1021/jacs.2c09690
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: 10.6084/m9.figshare.21505987
title: Mapping of the venomous stingrays of the Potamotrygon genus in the Tietê River, São Paulo Sstate, Brazil

description: ABSTRACT Background: Freshwater stingrays are fish that have adapted to the rivers and lakes in South America. The expansion of the Potamotrygonidae family in the Paraná River began after the damming of the Sete Quedas Falls, reaching the mouth of the Paranapanema and Tietê rivers approximately 20 years ago via the locks of the hydroelectric power plants. They are not aggressive animals; however, they have one to four stingers on their tails covered by a venom-producing epithelium and can cause severe envenomation in fishermen and bathers if stepped on or manipulated. Methods: We conducted a descriptive, retrospective, and prospective study by monitoring the fishing of the Potamotrygon genus in the lower Tietê River, mapping the location of the rays as a fishery product of professional fishermen and/or recording images of the fish caught. Results: Sixteen stingrays of the Potamotrygon genus were mapped by monitoring fishermen's fish products in the extensive area between the municipalities of Pereira Barreto and Buritama, São Paulo state. Conclusions: The lower Tietê River is fully colonized by freshwater stingrays and this expansion likely continues upstream, reaching various sub-basins of the river. The advancement of these venomous fish in areas where they did not exist previously requires education programs and interaction with the community to avoid serious injuries in bathers and fishermen and the unreasonable extermination of the animals.
DOI: 10.6084/m9.figshare.21505987.v1
title: Mapping of the venomous stingrays of the Potamotrygon genus in the Tietê River, São Paulo Sstate, Brazil

description: ABSTRACT Background: Freshwater stingrays are fish that have adapted to the rivers and lakes in South America. The expansion of the Potamotrygonidae family in the Paraná River began after the damming of the Sete Quedas Falls, reaching the mouth of the Paranapanema and Tietê rivers approximately 20 years ago via the locks of the hydroelectric power plants. They are not aggressive animals; however, they have one to four stingers on their tails covered by a venom-producing epithelium and can cause severe envenomation in fishermen and bathers if stepped on or manipulated. Methods: We conducted a descriptive, retrospective, and prospective study by monitoring the fishing of the Potamotrygon genus in the lower Tietê River, mapping the location of the rays as a fishery product of professional fishermen and/or recording images of the fish caught. Results: Sixteen stingrays of the Potamotrygon genus were mapped by monitoring fishermen's fish products in the extensive area between the municipalities of Pereira Barreto and Buritama, São Paulo state. Conclusions: The lower Tietê River is fully colonized by freshwater stingrays and this expansion likely continues upstream, reaching various sub-basins of the river. The advancement of these venomous fish in areas where they did not exist previously requires education programs and interaction with the community to avoid serious injuries in bathers and fishermen and the unreasonable extermination of the animals.
DOI: 10.6084/m9.figshare.21505988
title: IMPACT OF THE SITTING POSITION ON LUMBAR LORDOSIS AND ITS CORRELATION WITH PELVIC PARAMETERS

description: ABSTRACT Objective: To evaluateboth the correlation between lumbar accommodation and pelvic parametersin different types of lordosis and the participation of different lumbar segments in the accommodation of lordosis in the standing and sitting positions. Methods: A retrospective study analyzingpatient images in standing and sitting positions. Correlations were conducted among the measured data: Cobb angle of the lumbar lordosis (LL,type of lordosis, pelvic incidence (PI),sacral slope (SS),pelvic tilt (PT), and the angulation of the L1-L2/L2-L3/L3-L4/L4-L5/L5-S1 segments. Results: Fortypatients were included, 20 men and 20 women. The mean age was 60.8 (±11.5). Of these patients, 10.3% were classified as Roussouly type 2, 35.9% as type 3, 25.6% as type 3A, and 28.2%as type 4.There was a weakcorrelation between LL and PT, however, an inverse correlation between the two (r=-0.183 and p=0.264) was observed. SS hadthe strongest correlation with LL (r&gt; 0.75). Only the correlation between LL and PI was stronger when sitting than standing (p=0.014). The pelvic parameters and angulations of the segments and lumbar discs when standing and sitting were different (p&lt;0.05). In both positions, there was a difference in the contribution of the segments to the LL (p&lt;0.001). On average, the differences in LL between standing and sitting wereequal among theRoussouly classifications (p=0.332). Conclusions: There was a correlation between the LL and the pelvic parameters, being more evident with the SS than with the other parameters. There was no difference in the accommodation of the LL in the different Roussouly types either standing or sitting. Regardless of the position,the L4-S1 segments were predominant in the composition of LL. Level of evidence IV; Retrospective.