Journal of molecular graphics & modelling最新文献

{"title":"COVID-19 detection via isobutyric acid biomarker: A DFT computational study on beryllium-doped C60 fullerene","authors":"Stève-Jonathan Koyambo-Konzapa ,&nbsp;Ali Oubella ,&nbsp;Ali Altharawi ,&nbsp;Taibah Aldakhil","doi":"10.1016/j.jmgm.2025.108987","DOIUrl":"10.1016/j.jmgm.2025.108987","url":null,"abstract":"<div><div>The COVID-19 pandemic has underscored the urgent need for rapid, accurate, and non-invasive diagnostic methods. This study explores the potential of beryllium-doped C₆₀ fullerene as a sensor for detecting COVID-19 via isobutyric acid (ISO-But), a biomarker found in the breath of infected individuals. By employing Density Functional Theory (DFT), we analyze the electronic and structural properties of pristine and metal-doped C60 fullerenes (Beryllium (Be) and Calcium (Ca)), focusing on their interactions with isobutyric acid. Our findings reveal that BeC₅₉, combined with isobutyric acid, displays a colorimetric response within the visible spectrum, indicating its suitability for point-of-care diagnostics. With rapid recovery and strong interaction properties, this sensor design promises to advance non-invasive COVID-19 detection, making it accessible and feasible for real-time applications.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"137 ","pages":"Article 108987"},"PeriodicalIF":2.7,"publicationDate":"2025-02-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143465025","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Drug likeliness, pharmacokinetics profiling and efficacy of Polyscias fulva bioactive compounds in the management of uterine fibroids; An integrative in silico and in vivo approach","authors":"Kenedy Kiyimba ,&nbsp;Lincoln Munyendo ,&nbsp;Samuel Baker Obakiro ,&nbsp;Yahaya Gavamukulya ,&nbsp;Ayaz Ahmed ,&nbsp;Mohammed Iqbal Choudhary ,&nbsp;Muhammad Shafiq ,&nbsp;Zaheer Ul-Haq ,&nbsp;Eric Guantai","doi":"10.1016/j.jmgm.2025.108984","DOIUrl":"10.1016/j.jmgm.2025.108984","url":null,"abstract":"<div><div><em>Polyscias fulva</em> is traditionally used in Uganda for the management of Uterine fibroids (UF). However, there is paucity of data regarding its efficacy, biological targets and potential mechanisms of action hence prompting scientific validation process through insilico and invivo approaches. In this study, we utilized network pharmacology, molecular docking, molecular dynamic simulations and invivo assays to investigate the drug likeliness, pharmacokinetics and efficacy of <em>Polyscias fulva</em> against Uterine fibroids.</div><div>Four <em>Polyscias fulva</em> bioactive compounds; pinoresinol, lichexanthone, methyl atarate, β-sitosterol exhibited drug likeness properties with moderate safety profiles. Forty-eight (48) uterine fibroid targets were identified as potential targets for the eleven <em>Polyscias fulva compounds</em>. Protein-protein interaction (PPI) analysis revealed four key targets (HIF1A, ESR1, EGFR, and CASP3). The KEGG pathway and GO enrichment analyses revealed that these key targets play significant roles in regulating the positive regulation of cyclin-dependent protein serine/threonine kinase activity, positive regulation of nitric-oxide synthase activity and positive regulation of transcription, DNA-templated. β-sitosterol demonstrated the strongest binding affinity with the four targets, showing particularly strong affinities for EGFR (−9.75 kcal/mol) and HIF1A (−9.21 kcal/mol). Molecular dynamics (MD) simulations revealed high stability in these protein-ligand complexes, with CASP3 displaying the lowest deviation and most consistent RMSD (0.14 nm) of the protein, followed by EGFR (0.25), HIF1A (0.29), and ESR1 (0.79). In-vivo evaluation on female Wistar rats with <em>Polyscias fulva</em> ethanolic extract showed an ameliorative effect of the extracts against monosodium glutamate-induced (MSG) UF. Treated animals exhibited a decrease in serum proteins, cholesterol, estrogen, and progesterone levels (P &lt; 0.05) and the extract preserved uterine tissue histoachitecture as compared to controls. In conclusion, <em>Polyscias fulva</em> demonstrates potential ameliorative activity against UF with promising pharmacokinetic properties and safety profiles.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"137 ","pages":"Article 108984"},"PeriodicalIF":2.7,"publicationDate":"2025-02-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143487077","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Charge transfer and photophysical properties of DSSCs based on different π-conjugated bridges: DFT and TD-DFT study","authors":"Yi Yang ,&nbsp;Xin Miao ,&nbsp;Chuanlong Liu ,&nbsp;Yuwen Huang ,&nbsp;Linhan Li ,&nbsp;Lingpeng Zeng ,&nbsp;Jiajun Li ,&nbsp;Heyang Sun ,&nbsp;Mingjianshuo Gong","doi":"10.1016/j.jmgm.2025.108986","DOIUrl":"10.1016/j.jmgm.2025.108986","url":null,"abstract":"<div><div>Dye-sensitized solar cells (DSSCs) are photovoltaic devices that directly convert solar radiation into current, in which the dye sensitizer serves as a critical structure that plays a significant role in determining the performance and conversion efficiency of DSSCs devices. In this paper, a series of D-A-π-A type dyes are designed, in which 2,2′-bithiophene, 1,1′-biphenyl as well as C=C and azo groups are used as π-conjugated bridges to transport electrons, respectively. The ground and excited state properties of several molecules were analyzed by density functional theory (DFT) and time-dependent density functional theory (TD-DFT). The results show that the thiophene-based π-bridges have smaller frontier molecular orbital energy gaps and more red-shifted UV–vis absorption peaks, which are mainly attributed to the higher electron cloud density in the thiophene ring. At the same time, the addition of azo groups could further redshift the absorption peaks, mainly due to the existence of a large number of π-electrons in the azo bonds, which can reduce the energy required for electron transitions. In addition, it is also equally concluded that better photophysical properties are obtained by combining π-bridges of thiophenes with azo groups by means of transition density matrix, chemical reactivity parameters, photovoltaic parameter calculations and so on.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"137 ","pages":"Article 108986"},"PeriodicalIF":2.7,"publicationDate":"2025-02-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143445552","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Molecular modelling of 6-oxo-5-Sulfanyl-1H-Pyridine-3-Carboxylic acid and its adsorption with the silver complex: Structural, optical, charge transference, dynamics and docking to nipah virus","authors":"R. Sravanthi ,&nbsp;S. Mahalakshmi ,&nbsp;Jayavelu Udaya Prakash ,&nbsp;S. Sakthivel","doi":"10.1016/j.jmgm.2025.108978","DOIUrl":"10.1016/j.jmgm.2025.108978","url":null,"abstract":"<div><div>This investigation employs DFT to evaluate the structural, molecular, and electronic feature variations of 6-oxo-5-sulfanyl-1H-pyridine-3-carboxylic acid in gas alongside various solvent media. The complex interactions occurring within the molecule are recognised using the Independent gradient model. The application of various electric fields are used to determine the electrical properties of the compound. The topographical inspection shows extreme electron-dense zones to display a good electron reception character of the molecule. The intense covalence nature is maximal between the aromatic zone's C-C and C-N regions. The compound possesses a maximum interaction with the (LP) → π∗ and π → π∗ transitions. The optical and absorbance property shows an upright enhancement in the addition of the solvents. The significant transference of charges inside the compound is signified using the D and H index values and heat maps. The thermal assessment established that the compound is sustainable at varied temperatures with the pressure at 1 atm. The carboxylate ion of 6O5S1HP3CA interacts with the Ag + clusters and its adsorption characteristics are confirmed by the SERS spectrum. The complex's stability is determined by the MD simulations at various speeds. The physiological scrutiny demonstrates that both the compound and complex are benign and the antiviral activities were studied for Nipah virus for the proteins 7pno and 7skt.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"136 ","pages":"Article 108978"},"PeriodicalIF":2.7,"publicationDate":"2025-02-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143430176","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Supercapacitor Materials Database Generated using Web Scrapping and Natural Language Processing","authors":"Tikam C. Soni ,&nbsp;M.K. Manoj ,&nbsp;M.L. Verma ,&nbsp;Manwendra. K. Tripathi","doi":"10.1016/j.jmgm.2025.108980","DOIUrl":"10.1016/j.jmgm.2025.108980","url":null,"abstract":"<div><div>Electrochemical energy storage plays a vital role in achieving environmental sustainability. Supercapacitors emerge as promising alternatives to batteries due to their high-power density and extended lifespan. Extensive scholarly research has been conducted on supercapacitor energy storage, providing valuable insights into materials and performance parameters. This study presents a comprehensive supercapacitor materials database, created by web scraping the article abstracts from the Scopus database and processing them using Regular Expressions, the BatteryBERT Language Model, and the ChemDataExtractor Python package. The final database comprises 28,269 recorded entries across 21 relevant fields, including metadata, electrode and electrolyte materials, and seven key device performance parameters. This initiative aims to establish a novel database that can support the prediction and design of advanced supercapacitors.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"136 ","pages":"Article 108980"},"PeriodicalIF":2.7,"publicationDate":"2025-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143430175","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Efficiency of QM/MM optimization and fragment molecular orbital calculations for investigating interactions between zinc metalloprotease and its inhibitors","authors":"Haruna Sabishiro,&nbsp;Yoshinobu Nagura,&nbsp;Nagomi Chimura,&nbsp;Masayuki Yuguchi,&nbsp;Chisato Nakatani,&nbsp;Shuta Takenaka,&nbsp;Himena Sugizaki,&nbsp;Noriyuki Kurita","doi":"10.1016/j.jmgm.2025.108977","DOIUrl":"10.1016/j.jmgm.2025.108977","url":null,"abstract":"<div><div>In this study, we analyzed the binding characteristics of the zinc (Zn) metalloprotease pseudolysin (PLN) derived from <em>Pseudomonas aeruginosa</em> and its inhibitors at the electronic level to elucidate their interactions with PLN and propose novel inhibitors against PLN. A PLN contains a Zn ion in its active site, and describing the electronic states around the Zn ion accurately using conventional molecular mechanics (MM) calculations is challenging. Therefore, we applied a quantum mechanics/molecular mechanics (QM/MM) hybrid approach to optimize the structures of PLN−inhibitor complexes and verified that the structure obtained by QM/MM closely resembled the experimental one. Furthermore, using the <em>ab initio</em> fragment molecular orbital (FMO) method, we performed a high-precision analysis of specific interactions at the electronic level between PLN amino acid residues and each inhibitor, achieving computational results that reproduced the trend of inhibitory effectiveness observed in previous experiments. Based on the FMO results, we propose a new inhibitor with higher binding affinity for PLN, which is potentially capable of effectively inhibiting its enzymatic function.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"137 ","pages":"Article 108977"},"PeriodicalIF":2.7,"publicationDate":"2025-02-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143445553","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Computational study of interaction of calixarene with ebola virus structural proteins and its potential therapeutic implications","authors":"Qazi Mohammad Sajid Jamal ,&nbsp;Mohammad Azam Ansari ,&nbsp;Ali H. Alharbi ,&nbsp;Mohammad N. Alomary ,&nbsp;Yahya F. Jamous ,&nbsp;Tanmoy Dutta ,&nbsp;Atanu Maity ,&nbsp;Varish Ahmad","doi":"10.1016/j.jmgm.2025.108976","DOIUrl":"10.1016/j.jmgm.2025.108976","url":null,"abstract":"<div><div>Ebola virus (EBOV) is a negative-strand RNA virus that causes hemorrhagic fever and fatal illness in humans. According to WHO, the Ebola virus caused 28,646 fatal cases and 11,323 deaths in West Africa due to hemorrhagic fever and deadly disease in humans between 2013 and 2016. Between 1976 and 2022, approximately 15,409 fatalities caused by EBOV took place worldwide. Unfortunately, no effective vaccine or drugs are available to prevent this deadly disease. In the present study, State-of-the-art tools based on in-silico methods were used to elucidate the interaction pattern of calixarene (CAL) with seven EBOV structural proteins, i.e., GP1,2, nucleoprotein (NP), polymerase cofactor (VP35), (VP40), transcription activator (VP30), VP24, and RNA-dependent RNA polymerase (L). CAL is a cage-like compound with supramolecular features. The molecular docking lead analysis using AutoDock tool has been performed to find out the binding pattern of CAL with EBOV proteins. Obtained results revealed efficient inhibitory properties of calixarene (CAL) against seven Ebola virus structural proteins i.e., GP1,2, nucleoprotein (NP), polymerase cofactor (VP35), (VP40), transcription activator (VP30), VP24, and RNA-dependent RNA polymerase (L). Molecular docking analysis shows that the interaction of CAL with VP24 was highest with the total binding energy −12.47 kcal/mol and 26.90 nM inhibitions constant. Molecular Dynamics study has also quantified the efficiency of CAL against VP24. In conclusion, the present study suggests that CAL and its derivatives could be used as inhibitors to counter EBOV infection. Furthermore, in vitro and in vivo laboratory experimentation is required to establish CAL and its derivatives as a potential inhibitor against EBOV.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"136 ","pages":"Article 108976"},"PeriodicalIF":2.7,"publicationDate":"2025-02-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143419273","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Coupling effects of F-doping and Se-vacancies on SnSe2 as an anode for LIBs guided by first-principles calculations","authors":"Yanbing Liao,&nbsp;Zhiling Xu ,&nbsp;Jiayi Guan,&nbsp;Kaihui Lin,&nbsp;Yuda Lin,&nbsp;Shenghui Zheng","doi":"10.1016/j.jmgm.2025.108979","DOIUrl":"10.1016/j.jmgm.2025.108979","url":null,"abstract":"<div><div>SnSe₂, as a anode material with a theoretical specific capacity of up to 813 mAh g⁻¹ and a unique wide-spaced lamellar structure, has been regarded as a potential stock of anode for lithium-ion batteries. However, its inherent low electronic conductivity and bulk effect have been the key factors hindering its electrochemical performance. In this study, focusing on enhancing the intrinsic conductivity of SnSe₂, we innovatively introduced F-doping and Se-vacancies into its structure, successfully constructed F-SnSe_2-x crystals, and deeply explored the structural features and lithium storage properties of the crystals using first-principles calculation. Firstly, the phonon spectra and AIMD calculations verify the rationality and excellent thermal stability of the structure of F-SnSe_2-x. Besides, the F-SnSe_2-x crystal exhibits fast electron/lithium-ion transport kinetics, with a band gap value of 0.05 eV and a lithium-ion diffusion barrier of 0.24 eV, which predicts its excellent rate performance. In addition, the strong interaction between F-SnSe_2-x and lithium ions, manifested by a charge transfer of 0.53 eV and an adsorption energy of −8.3 eV, contributes to the cycling stability of the material. Finally, each F-SnSe_2-x molecule is capable of storing up to 4.5 Li atoms and corresponds to an average open-circuit voltage reaches 0.75 V, which provides a promising prospect for its application in high-energy-density lithium-ion batteries. This study is an important reference and inspiration for optimizing the lithium storage performance of SnSe₂ as well as other metal Se compounds.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"137 ","pages":"Article 108979"},"PeriodicalIF":2.7,"publicationDate":"2025-02-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143509933","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"DFT and machine learning integration to predict efficiency of modified metal-free dyes in DSSCs","authors":"Mohammed Madani Taouti ,&nbsp;Naceur Selmane ,&nbsp;Ali Cheknane ,&nbsp;Noureddine Benaya ,&nbsp;Hikmat S. Hilal","doi":"10.1016/j.jmgm.2025.108975","DOIUrl":"10.1016/j.jmgm.2025.108975","url":null,"abstract":"<div><div>Power conversion efficiency (PCE) prediction in dye-sensitized solar cells (DSSCs) increasingly relies on computation and machine learning, lowering experimental demands and accelerating materials discovery. In this work we incorporated quantum-chemical descriptors, computed via density-functional theory (DFT), with cheminformatic descriptors generated using the Mordred library to train two machine learning models. The Random Forest and XGBoost models were trained on a dataset of 40 dyes, together with their literature experimental PCEs. The model stabilities were investigated using multiple random state configurations (30, 38, 42 and 50). The trained models were used to evaluate newly engineered dyes, and then validated through electronic structure analysis. The novel dyes are derivatives of: (E)-10-methyl-9-(3-(10-methylacridin-9(10H)-ylidene)prop-1-en-1-yl)acridin-10-ium (C-PE3), 10-methyl-9-((1E,3E)-5-(10-methylacridin-9(10H)-ylidene)penta-1,3-dien-1-yl)acridin-10-ium (C-PE5) and 10-methyl-9-((1E,3E,5E)-7-(10-methylacridin-9(10H)-ylidene)hepta-1,3,5-trien-1-yl)acridin-10-ium (C-PE7). A <em>R</em>² = 0.8904 and RMSE = 0.0038 for XGBoost as performer under the random state of 38 were achieved. Both models, XGBoost and RF identified C3-PE5 and C3-PE7 as top promising candidates, with predicted PCEs of 5.49 % and 5.43 %, respectively. By integrating DFT/cheminformatics and machine learning techniques, this study enabled PCE prediction with no need for experimental input.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"136 ","pages":"Article 108975"},"PeriodicalIF":2.7,"publicationDate":"2025-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143387833","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Thermodynamics of homolytic C–H bond cleavage in proteinogenic α-amino acids: Zwitterions in aqueous solution","authors":"Dagmar Štellerová,&nbsp;Erik Klein,&nbsp;Vladimír Lukeš","doi":"10.1016/j.jmgm.2025.108974","DOIUrl":"10.1016/j.jmgm.2025.108974","url":null,"abstract":"<div><div>This work provides the systematic M06-2X theoretical study of C–H bond dissociation enthalpies (BDE) in aqueous solution for 21 proteinogenic α-amino acids present in eukaryotes. The results reveal that the formation of zwitterions in an aqueous solution significantly affects the thermodynamics of the homolytic C–H bond cleavage for alpha, beta, and gamma carbon atoms. We have found that zwitterions show significantly greater stability against a free radical attack due to considerably higher enthalpies of the hydrogen atom abstraction from the C_α atom. This kind of stabilization can be beneficial during the synthesis of proteins in cells. Compared to the canonical forms, the average increase in BDE is ca. 60 kJ mol⁻¹. For all amino acids, the BDE of the most labile C–H bond was calculated using the <em>ab initio</em> G4 and G4(MP2) composite methods, as well.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"136 ","pages":"Article 108974"},"PeriodicalIF":2.7,"publicationDate":"2025-02-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143387834","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"生物学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}