Journal of molecular graphics & modelling最新文献

{"title":"A new insight of structures, bonding and electronic properties for 6-mercaptopurine adsorbed on M@Au12 (M=Au, Ag, Pd and Pt) Nanoclusters: a theoretical perspective","authors":"Hongjiang Ren ,&nbsp;Panpan Wang ,&nbsp;Gang Zhu ,&nbsp;Liuchang Wang ,&nbsp;Gang Wang ,&nbsp;Yaping He","doi":"10.1016/j.jmgm.2025.109097","DOIUrl":"10.1016/j.jmgm.2025.109097","url":null,"abstract":"<div><div>The metal complexes M@Au₁₂-6MP (M = Au, Ag, Pd and Pt) have been investigated theoretically using B3LYP//6–311++G (d, p) and M06-L//def2-TZVP methods. The electronic and energy properties were analyzed. The results show that either in the gas phase or aqueous phase, the stability of four complexes for the tautomer 6MP-7 with metal clusters is higher than that of 6MP-9. The adsorption energy <em>E</em>_ad including BSSE for Pt@Au₁₂-6MP-7 is the lowest with −1.41eV in the gas phase and that for Pd@Au₁₂-6MP-7 is the lowest with −1.12 eV in the aqueous phase. The electronic property, molecular orbital analysis, density of states, the second order perturbation energy in NBO explicit that Pt@Au₁₂-6MP-7 and Pd@Au₁₂-6MP-7 are better potential candidate for 6 MP drug delivery.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"140 ","pages":"Article 109097"},"PeriodicalIF":2.7,"publicationDate":"2025-05-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144204612","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":"Unveiling the chlorinated aliphatic hydrocarbon contaminants sensing properties of the biphenylene network through DFT calculations","authors":"Erwin García-Hernández","doi":"10.1016/j.jmgm.2025.109099","DOIUrl":"10.1016/j.jmgm.2025.109099","url":null,"abstract":"<div><div>Biphenylene, a recently synthesized graphene allotrope, has demonstrated potential for pollutant adsorption and sensing applications. In this study, we investigate the interactions between biphenylene and three chlorinated aliphatic hydrocarbons: dichloroethylene, trichloromethane, and tetrachloroethylene, utilizing density functional theory calculations. Geometrical analysis shows that all complexes exhibit interaction distances above 3.3 Å, indicating physisorption governed by van der Waals forces. The complex with tetrachloroethylene exhibits the strongest interaction (adsorption energy of −0.48 eV) due to π–π stacking, while the systems with trichloromethane and dichloroethylene exhibit weaker adsorption (−0.30 eV and −0.35 eV, respectively). Solvent effects slightly diminish adsorption stability by up to ∼6 %. Electronic analysis reveals that biphenylene retains its intrinsic properties upon complexation, with minimal changes in the HOMO-LUMO gap (1.00 eV) and chemical potential (−3.92 eV). However, the dipole moment increases significantly (up to 1.40 D for the trichloromethane complex), enhancing solubility. Rapid recovery times for the complexes with trichloromethane (1.33 × 10⁻⁷ s) and dichloroethylene (8.41 × 10⁻⁷ s) suggest excellent sensing capabilities, while the tetrachloroethylene system's longer desorption time (1.42 × 10⁻⁴ s) indicates potential for pollutant adsorption. These findings highlight biphenylene as a promising material for environmental applications, including the sensing and removal of chlorinated pollutants.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"140 ","pages":"Article 109099"},"PeriodicalIF":2.7,"publicationDate":"2025-05-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144189547","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":"Exploring the capabilities of metal-doped phthalocyanine (MPC, M = Co, Cu, Fe, Ni, Zn) for adsorption of CO2: A DFT study","authors":"Khalida Abaid Samawi ,&nbsp;Shaimaa Imad Ali ,&nbsp;Taghried A. Salman ,&nbsp;Belal A. Alshekhly","doi":"10.1016/j.jmgm.2025.109088","DOIUrl":"10.1016/j.jmgm.2025.109088","url":null,"abstract":"<div><div>Phthalocyanine-based covalent organic frameworks (PC-COFs) are a novel subclass of COFs that integrate phthalocyanine units to enhance electronic, optical, and catalytic properties. These frameworks are particularly effective in CO₂ adsorption due to their high surface area, tunable porosity, and exceptional stability. In this study, we have employed density functional theory (DFT) calculations to explore the electronic properties of phthalocyanine doped with various metal centers (Co, Cu, Fe, Ni, Zn) and their impact on CO₂ adsorption. The geometries of metal-doped phthalocyanines and their CO₂ complexes were optimized using the B3PW91 functional with the LANL2DZ basis set. Adsorption energies, electronic structures, and reactivity indices such as HOMO-LUMO gaps, ionization potentials, and electron affinities were analyzed. The findings revealed that Fe-doped phthalocyanines exhibited the highest reactivity and strongest CO₂ adsorption due to favorable charge transfer interactions. Additionally, aromaticity indices (HOMA and Bird) indicated enhanced aromatic character upon CO₂ adsorption. These insights provide a foundation for designing more efficient PC-COF materials for CO₂ capture, emphasizing the crucial role of electronic properties and metal center selection in optimizing adsorption performance.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"140 ","pages":"Article 109088"},"PeriodicalIF":2.7,"publicationDate":"2025-05-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144168064","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":"Thermal decomposition mechanism of HMX/DNAN at high temperatures by reactive molecular dynamics simulations","authors":"Tianhao Li ,&nbsp;Fang Chen ,&nbsp;Guoqi Guo ,&nbsp;Ling Dong ,&nbsp;Xiaofeng Yuan ,&nbsp;Linxiu Zhao ,&nbsp;Duanlin Cao","doi":"10.1016/j.jmgm.2025.109096","DOIUrl":"10.1016/j.jmgm.2025.109096","url":null,"abstract":"<div><div>This work investigated the thermal decomposition process of the HMX/DNAN melt-cast explosive system at high temperatures using reactive molecular dynamics. The initial reaction paths of the system and the effects of DNAN on the thermal decomposition of HMX were revealed. The findings indicated that the H atoms and nitro groups produced by the decomposition of DNAN were reacted with HMX and its intermediates, which in turn promoted the pyrolysis of HMX, while the OH radicals produced by the decomposition of HNO₂ continued to induce the decomposition of HMX. Calculations of activation energies showed that the addition of DNAN enhanced the sensitivity of HMX to thermal stimuli. In terms of products, the addition of DNAN significantly impacted the final product H₂O of HMX, while its impact on CO₂ is relatively small. At 2000 K–3500 K, the maximum number of clusters in mixed system showed a general decreased trend with increased temperature.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"140 ","pages":"Article 109096"},"PeriodicalIF":2.7,"publicationDate":"2025-05-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144168062","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":"Effect of isomerism, inter-ring torsion angle and chain length in structural and electronic properties of oligothiophenes: computational study","authors":"Belgacem Bezzina ,&nbsp;Safia Himri ,&nbsp;Mohamed Tayeb Abedghars ,&nbsp;Assia khelalfa ,&nbsp;Djameleddine Khatmi","doi":"10.1016/j.jmgm.2025.109085","DOIUrl":"10.1016/j.jmgm.2025.109085","url":null,"abstract":"<div><div>Density Functional Theory (DFT) and Time-Dependent DFT (TD-DFT) methods are employed to investigate the influence of isomerism and inter-ring torsion angle on the energetic, electronic, and structural properties of bithiophenes. Furthermore, the effect of the chain length of polythiophene (1–24 units) on their structural and electronic properties has been established.</div><div>The anti-gauche rotamer represents the most energetically favorable and reactive conformation in 2,2′-bithiophene, while the syn-gauche is the less stable rotamer in 3,3′-bithiophene. The inter-ring torsion energy profile for 2,2′-bithiophene reveals that the most stable conformer is twisted, exhibiting an optimized dihedral angle of 146.27° and a rotational barrier of approximately 1.48 kcal/mol. Increasing the length of the thiophene chain from one to 24 rings induces significant changes in their structural and electronic properties. The curvature behavior of oligothiophenes decreases as the oligomer size increases, from 0.0359 Å⁻¹ for T2 to 0.0270 Å⁻¹ for T24. The maximum absorption wavelengths of the oligothiophenes are red-shifted from 216.26 nm for T1 to 527.96 nm for T24. The orbital and optical band gaps of these oligothiophenes were calculated and plotted against 1/Tn. Linear relationships were obtained in both cases, with the optical band gap showing better agreement with experimental data. The extrapolated energy gap for infinitely long polythiophene is 2.15 eV in chloroform and 2.20 eV in the gas phase, consistent with the experimental values of 2.0–2.20 eV.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"140 ","pages":"Article 109085"},"PeriodicalIF":2.7,"publicationDate":"2025-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144124233","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":"A DFT study of pure and M-encapsulated (M=Na and K) B40 fullerenes as potential sensors for the flutamide drug","authors":"Zahra Bagherzadeh ,&nbsp;Sharieh Hosseini ,&nbsp;Mehdi Esrafili dizaji","doi":"10.1016/j.jmgm.2025.109084","DOIUrl":"10.1016/j.jmgm.2025.109084","url":null,"abstract":"<div><div>Recent research has illustrated that B40 fullerene can function as a sensor for detecting biological molecules, including drugs. This study examined the electron sensitivity of pure and metal-encapsulated (M = Na and K) B40 fullerenes about the anticancer drug flutamide (FLUT) by density functional theory (DFT). The findings revealed that the adsorption energy of FLUT on M@B40 fullerenes is −3.2 KCal/mol, slightly stronger than on the bare B40 fullerene in the gas phase. The dipole moment of the complexes increased significantly in both the gas and water phases. Thermodynamic parameters for the adsorption of FLUT indicated physical adsorption, which is exothermic and spontaneous at room temperature in both gas and water media. The energy gap of fullerenes after the adsorption of FLUT on B40 and Na@B40 decreased by 9 % and 3 %, respectively, resulting in increased electric conductivity and the generation of an electrical signal. Consequently, B40 and Na@B40 have the potential for sensing the FLUT anticancer drug.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"140 ","pages":"Article 109084"},"PeriodicalIF":2.7,"publicationDate":"2025-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144124232","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":"In silico discovery of multi-target small molecules and efficient siRNA design to overcome drug resistance in breast cancer via local therapy","authors":"Seyed Mohammad Javad Hashemi ,&nbsp;Hossein Ghalehnoei ,&nbsp;Ali Barzegar ,&nbsp;Mehran Feizi-Dehnayebi ,&nbsp;Javad Akhtari ,&nbsp;Amir Mellati","doi":"10.1016/j.jmgm.2025.109086","DOIUrl":"10.1016/j.jmgm.2025.109086","url":null,"abstract":"<div><div>In this study, we designed an efficient siRNA for PKMYT1 gene knockdown and evaluated the binding affinity of various natural small molecules to key proteins associated with breast cancer through molecular docking and molecular dynamics (MD) simulations. Subsequently, among these molecules, The small molecule, SCHEMBL7562664, was introduced as a “golden ligand” that showed potent multi‐target activity as an antagonist for aromatase, estrogen receptor α, HER2, and PARP10, and as an agonist for MT2 and STING. Next, MD simulations of six protein‐ golden ligand complexes (PDB IDs: 4QXQ, 5GS4, 5JL6, 5LX6, 6ME6, and 7PCD), performed with GROMACS over 100 ns at 298.15 K, provided valuable information about their structural dynamics. Analysis of the radius of gyration (Rg) revealed that, while five complexes (7PCD, 5GS4, 5LX6, 4QXQ, and 5JL6) maintained compact structures (Rg between 1.7 and 2.3 nm), the 6ME6 complex exhibited a more extended and flexible conformation (average Rg ∼3.4 nm). Complementary RMSD analysis confirmed that most complexes rapidly stabilized with minimal deviations (generally &lt;0.3 nm), whereas the 6ME6 complex showed higher variability, reaching up to 0.67 nm. Furthermore, Binding free energy calculations using MM-GBSA and PBSA methods further supported these findings, with energies ranging from −21.45 ± 2.28 kcal/mol (5LX6) to −39.79 ± 1.34 kcal/mol (6ME6), indicating an optimal balance between intrinsic interactions and desolvation costs in the 6ME6 and 5JL6 systems. Based on DFT results, the golden ligand showed higher stability and lower reactivity compared to control ligands such as aromatase, tamoxifen, and dacomitinib, potentially leading to reduced off-target interactions and a more favorable safety profile. The integration of these data underscores the therapeutic potential of SCHEMBL7562664 as a multi-target agent for breast cancer, with promising pharmacokinetic properties that can be optimized for local treatment by incorporation into a 3D scaffold.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"140 ","pages":"Article 109086"},"PeriodicalIF":2.7,"publicationDate":"2025-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144139292","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":"Adsorption of procarbazine anticancer drug over C24 and B12N12 nanocages: A comparative DFT study","authors":"Christian A. Celaya ,&nbsp;Carmen Martínez del Sobral Sinitsyna ,&nbsp;Luis Felipe Hernández-Ayala ,&nbsp;M. Solórzano ,&nbsp;Daniel G. Araiza ,&nbsp;Miguel Reina","doi":"10.1016/j.jmgm.2025.109087","DOIUrl":"10.1016/j.jmgm.2025.109087","url":null,"abstract":"<div><div>This research explores the interaction nature and adsorption energies of the anticancer agent procarbazine with C₂₄ and B₁₂N₁₂ nanocages using Density Functional Theory (DFT), A<em>b</em> <em>I</em><em>nitio</em> Molecular Dynamics simulations (AIMD), and docking studies. Both nanocages exhibited excellent structural stability and formed favorable interactions with procarbazine through chemisorption phenomena. These interactions ensure robust chemical attraction while preserving the structural integrity of the procarbazine. Thermodynamic analyses confirmed that the adsorption process is energetically favorable, and that B₁₂N₁₂ nanocage shows a stronger interaction compared to the C₂₄ system. Electronic property evaluations, including Density of States (DOS) and Molecular Electrostatic Potential (MEP), indicated that the nanocages do not negatively impact the electronic properties of procarbazine. Furthermore, HOMO-LUMO analyses revealed enhanced stability and change in the reactivity for the drug upon adsorption without compromising its anticancer efficacy. AIMD simulations at physiological temperature confirmed the structural stability of the procarbazine-nanocage complexes, with no dissociation observed. Additionally, the docking studies were conducted to evaluate the interaction potential of various compounds with a 16BP-DNA strand (CACTACAATGTTGCAAT) selected for its low guanine content (15 %). Blind docking of procarbazine revealed stable adducts with binding energies ranging from −4.08 to −5.95 kcal/mol. Procarbazine and other ligands demonstrated greater stability when forming adducts with guanine, suggesting that this interaction plays a critical role in stabilizing compound-DNA adducts. These findings underscore the potential of C₂₄ and B₁₂N₁₂ nanocages as promising candidates for biomedical applications.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"140 ","pages":"Article 109087"},"PeriodicalIF":2.7,"publicationDate":"2025-05-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144147985","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":"Evaluating the binding potency of the carbapenem (T208) ligand and modelled non-halogen (NH2 and SH) and halogen (Br, Cl, F) derivatives in Mycobacterium tuberculosis L. D-transpeptidase","authors":"Duraisamy Thirumeignanam ,&nbsp;Palanisamy Deepa ,&nbsp;Balasubramanian Sundarakannan","doi":"10.1016/j.jmgm.2025.109082","DOIUrl":"10.1016/j.jmgm.2025.109082","url":null,"abstract":"<div><div>Improvements in medication are required because number of tuberculosis (TB)-related deaths increase during COVID-19 pandemic. Reducing efficiency of current therapeutic agents require creation of novel medications that aim specific targets and avoid existing resistance mechanisms. In this study, we had focused on tuberculosis, most deadly infection, which threatens humanity in the 20th century after COVID-19, and world's leading cause of infection-related mortality. Our main goal in this study was to understand the stability and potency of carbapenem (T208) ligands and their modelled derivatives (Br, Cl, F, NH₂, and SH) through hydrogen and halogen bond interactions that holds ligand-amino acid contact in the hinge region. This information will provide a clear picture of structural and binding characteristics of protein-ligand interactions. Further, this will aid chemists in creating new carbapenem ligands, which are expected to reduce the action of β-lactamase enzyme and serve as anti-TB drugs. The binding strength of carbapenem ligands with interacting hinge region amino acid side chains: tryptophan (Trp-340), histidine (His-336), histidine (His-352), cystine (Cys 354), and tyrosine (Tyr 318) were analyzed through interaction energies calculated at HF, M062X, M06HF, B3PW91, and MP2 level of theories for various basis sets (6-311G∗∗, SDD). Overall, derivatives of halogen atoms (Br, Cl, and F) and NH₂ enhanced the binding strength of T208 in β-lactamase enzymes. This opened up a new and unique pathway for derivatives preference on ligand that perfectly encloses amino acid in the hinge region.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"139 ","pages":"Article 109082"},"PeriodicalIF":2.7,"publicationDate":"2025-05-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144105707","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":"Electronic structures, bonding aspects and photophysical properties of N-heterocyclic carbene manganese complexes: DFT and TDDFT exploration","authors":"Mukhtar Ahmed ,&nbsp;Manjeet Kumar ,&nbsp;Subodh ,&nbsp;Sumit Sahil Malhotra ,&nbsp;Abdullah Saad Alsubaie ,&nbsp;Manoj Kumar Gupta ,&nbsp;Azaj Ansari","doi":"10.1016/j.jmgm.2025.109083","DOIUrl":"10.1016/j.jmgm.2025.109083","url":null,"abstract":"<div><div>Here we explored the influence of axial ligands on the structural, electronic, and photophysical properties of Mn(II)(TPP)(1,3-Me₂Imd)(L) complexes, where L = -NH₃, -OCH₃, -SH, -Cl, and -NO₂, using density functional theory (DFT) and time-dependent DFT (TDDFT) methods. Frontier molecular orbital analysis was performed to assess the reactivity behavior of the complexes which exhibit strong nonlinear optical properties due to their high polarizability. The nature of bonding and charge distribution was further investigated through electrostatic potential mapping, quantum theory of atoms in molecules, electron localization function and localized orbital locator analyses. Natural bond orbital analysis was also conducted to identify stabilizing interactions within the species. Our calculations reveal that the complex with an NH₃ axial ligand (species 1) possesses a larger HOMO-LUMO energy gap and a more negative electrostatic potential, suggesting lower reactivity due to the electron-donating character of the ligand. Furthermore, TDDFT results indicate strong light-harvesting efficiencies in the visible region (575–735 nm), with species 4 demonstrating the highest efficiency and species 5 the lowest. These findings provide insights into the design of Mn-based complexes for optoelectronic applications.</div></div>","PeriodicalId":16361,"journal":{"name":"Journal of molecular graphics & modelling","volume":"139 ","pages":"Article 109083"},"PeriodicalIF":2.7,"publicationDate":"2025-05-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144105708","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}