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Electronic Structure, Reactivity, And Some Magnetic Properties of Paramagnetic Tetrahedral Di Nuclear Cobaltous Complexes. (Theoretical Study) 顺磁性四面体二钴核配合物的电子结构、反应性和一些磁性能。(理论研究)
Pub Date : 2023-11-05 DOI: 10.36329/jkcm/2023/v2.i10.12062
None Ali K. Almansori, None Falah S. Abd-Suhail
The tetrahedral paramagnetic di-cobaltous complex is an important class of coordination compounds that have many applications in various fields such as catalysis, single molecular magnet SMM, and spintronics[1], using BP86 functional[24] with def2-TZVP[25], basis set, while the broken symmetry theoretical method was conducted by B3LYP functional, the reactivity of the synthesized paramagnetic di cobaltous [Co2LI2OH] + complex[2] can be enhanced by the lowering HOMO-LUMO gap effect of oxo bridging ligand instead hydroxo ligand, also from the different theoretical approaches for calculating the exchange coupling constant to tetrahedral paramagnetic di-cobaltous complex, we found that the best approach was achieved by Noodlman treatment[3], also for such chemical environments the best calculated spin population was generated by Mulliken spin analysis.
四面体顺磁性二钴配合物是一类重要的配位化合物,在催化、单分子磁体SMM、自旋电子学等各个领域都有广泛的应用[1],采用BP86泛函[24],def2-TZVP[25],基集,而破缺对称性理论方法采用B3LYP泛函,合成的顺磁性二钴[Co2LI2OH] +配合物[2]的反应性可以通过降低氧桥接配体的HOMO-LUMO间隙效应而不是羟基配体来增强,并且从计算与四面体顺磁性二钴配合物交换偶联常数的不同理论方法中,我们发现采用noolman处理获得的方法最好[3]。对于这样的化学环境,用Mulliken自旋分析得到了最佳的自旋居数。
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引用次数: 0
The Theoretical Investigation by QTAIM Approach to Chemical Bonding of a Di-Rhenium Bis(Triphenylphosphine) Carbonyl Cluster Containing Sulfuric and Hydrido Bridge: [Re2(CO)6(μ-S)(μ-H)(PPh3)2] 含硫和氢氧桥[Re2(CO)6(μ-S)(μ-H)(PPh3)2]二铼双(三苯基膦)羰基团簇化学键的QTAIM理论研究
Pub Date : 2023-11-05 DOI: 10.36329/jkcm/2023/v2.i10.12211
Ahlam Hassan, None Nadia Ezzat Al-kirbasee1, None Manal A. Mohammed Al-Jabery2, None Murtadha Hussein Hasan3, None Muhsen A. Muhsen Al-Ibadi4
Scientists used the quantum theory of atoms in molecules (QTAIM) to calculate and interpret various electron density parameters for a di-rhenium bis(triphenylphosphine) carbonyl cluster containing sulfuric and hydrido bridge: [Re2(CO)6(μ-S)(μ-H)(PPh3)2]. They analyzed the bond critical points and compared them with data from previous organometallic system studies. The researchers were able to compare the topological processes of different atom-atom interactions based on these results. The calculations showed that there were no bond critical points or identical bond paths between Re-Re in the core of the cluster. The electron density distribution was affected by the position of bridging hydride and sulfur atoms coordinated to Re-Re, which significantly affected the bonds between these transition metal atoms. However, the calculations did confirm the presence of a 6c–8e bonding interaction delocalized over HRe2SP2 in the cluster. The scientists found that the Re-H and Re-S bonds in this cluster exhibited typical closed-shell interactions, with small values for ρ(b) and Laplacian ∇2ρ(b) above zero and small positive values for total energy density H(b). Similarly, the bond interactions between phosphine metal atoms and the C atoms of the phenyl ring ligands showed properties similar to open-shell interactions in the QTAIM classification.
科学家们利用分子中原子的量子理论(QTAIM)计算并解释了含有硫和氢化物桥的二铼二(三苯基膦)羰基簇的各种电子密度参数:[Re2(CO)6(μ-S)(μ-H)(PPh3)2]。他们分析了键临界点,并将其与以前有机金属系统研究的数据进行了比较。基于这些结果,研究人员能够比较不同原子-原子相互作用的拓扑过程。 计算表明,团簇核心Re-Re之间不存在键临界点,也不存在相同的键路径。与Re-Re配位的桥接氢化物和硫原子的位置影响了电子密度分布,显著影响了过渡金属原子之间的键。然而,计算确实证实了6c-8e键相互作用在团簇HRe2SP2上的非定域存在。科学家们发现,这个团簇中的Re-H和Re-S键表现出典型的闭壳相互作用,ρ(b)和拉普拉斯∇2ρ(b)大于零的值很小,总能量密度H(b)的值很小。同样,在QTAIM分类中,磷化氢金属原子与苯基环配体的C原子之间的键相互作用也表现出类似于开壳相互作用的性质。
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 The calculations showed that there were no bond critical points or identical bond paths between Re-Re in the core of the cluster. The electron density distribution was affected by the position of bridging hydride and sulfur atoms coordinated to Re-Re, which significantly affected the bonds between these transition metal atoms. However, the calculations did confirm the presence of a 6c–8e bonding interaction delocalized over HRe2SP2 in the cluster.
 The scientists found that the Re-H and Re-S bonds in this cluster exhibited typical closed-shell interactions, with small values for ρ(b) and Laplacian ∇2ρ(b) above zero and small positive values for total energy density H(b). Similarly, the bond interactions between phosphine metal atoms and the C atoms of the phenyl ring ligands showed properties similar to open-shell interactions in the QTAIM classification.","PeriodicalId":489104,"journal":{"name":"Journal of Kufa for Chemical Sciences","volume":"120 11","pages":"0"},"PeriodicalIF":0.0,"publicationDate":"2023-11-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"135724512","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Synthesis and Characterization of New benzimidazole-nitrone Derivatives, and Study of Their Effect as Anti-bacterial. 新型苯并咪唑-硝基衍生物的合成、表征及抗菌作用研究。
Pub Date : 2023-11-05 DOI: 10.36329/jkcm/2023/v2.i10.13347
None Meaad A. Fadel, None Hanaa K. Mousa, None Dawood S. Ali
New benzimidazole derivatives (benzimidazole-nitrone) were synthesized from the condensation of o-phenylene diamine with p-amino benzaldehyde in the presence of (P-TsOHEtOH). Then the benzimidazole compounds that containing an imine group were oxidized to obtain a nitrone group by used peracetic acid and identified by FT-IR, H1-NMR spectra, and elemental analysis. All compounds applied to the Escherichia coli and Staphylococcus aureus gave a different result. The compounds which have (OH, Br, Cl, OCH3) groups appeared activity as anti-bacterial while compound (2) when R=H don’t have activity for each type of bacteria that used
在(P-TsOHEtOH)存在下,邻苯二胺与对氨基苯甲醛缩合合成了新的苯并咪唑衍生物(苯并咪唑-硝基酮)。然后用过氧乙酸将含亚胺基的苯并咪唑类化合物氧化为硝酮基,并通过FT-IR、H1-NMR和元素分析对其进行鉴定。所有应用于大肠杆菌和金黄色葡萄球菌的化合物都给出了不同的结果。含有(OH, Br, Cl, OCH3)基团的化合物表现出抗菌活性,而当R=H时,化合物(2)对所使用的每种细菌都没有活性
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引用次数: 0
Synthesis, Characterization and Corrosion study of new Copolymers 新型共聚物的合成、表征及腐蚀研究
Pub Date : 2023-11-05 DOI: 10.36329/jkcm/2023/v2.i10.13887
None Aumaima.Hasin.N, None Mahmoud .Sh. Hussain
Two new copolymers (T1, T2) were prepared, namely (Undecyl acrylate). (Pentadecyl acrylate). With (2-acrylamido-2-methylpropane sulfonic acid) .The prepared compounds were identified by (FT-IR, 1H-NMR, 13C-NMR, CHN).The copolymers were study as corrosion inhibitors for carbon steel in (HCl) solution (1M) where the corrosion rate was measured by weight loss method. The weight loss measured indicate that the copolymers (T1, T2) were prevent and efficiently (93.3,97.3%) corrosion of inhibitors respectively at a time (2 h), concentration (1M) and a temperature of 30 °C.
制备了两种新型共聚物(T1, T2),即(丙烯酸十一酯)。(十五基丙烯酸酯)。用(2-丙烯酰胺-2-甲基丙烷磺酸)对合成的化合物进行了(FT-IR, 1H-NMR, 13C-NMR, CHN)鉴定。研究了共聚物作为碳钢在(HCl)溶液(1M)中的缓蚀剂,用失重法测定了其腐蚀速率。结果表明,在时间(2 h)、浓度(1M)和温度(30℃)下,共聚物(T1、T2)对缓蚀剂的腐蚀均有抑制作用(93.3、97.3%)。
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引用次数: 0
Investigated physical properties of novel type four deep eutectic solvent. 研究了新型四型深共晶溶剂的物理性质。
Pub Date : 2023-11-05 DOI: 10.36329/jkcm/2023/v2.i10.13366
None Azhar Y.M. Al-Murshedi, None Sahar Hussein Abd Allah
A deep eutectic solvent type four was created by combining 1:4 lithium chloride and 1,2 propanediol. The physical characteristics of pure DES and NiCl2.6H2O in DES with various additions such as H2O, Triton X100, Boric acid, and Nicotinic acid were examined. The results reveal that H2O and Triton X100 have a good improvement in increased conductivity and density, which is highly essential in electrodeposition applications. The UV-Vis spectra of 0.2 M NiCl2.6H2O solutions in DES in the presence and absence of additives were measured. In the absence of additives, we observed peaks at (402, 284, and 219) nm. When we added additives, we saw a blue shift. The results showed a blue shift when additives were added. Also the physical characteristics of CuCl2.2H2Oin DESs and with various additions such as Triton X100, Triton X114, Twien20 and Twien80. The results reveal that Twien80 and Triton X100 have a good improvement in increased conductivity and density, Too the UV-Vis spectra of 0.2 M CuCl2.2H2O solutions in DES in the presence and absence of additives were measured. Show that some of additives does not effect in UV-Vis spectrum such as twin 20 rather than other additives.
以1:4氯化锂和1,2丙二醇为溶剂,制备了4型深共晶溶剂。考察了不同添加物(H2O、Triton X100、硼酸、烟酸)对DES中纯DES和NiCl2.6H2O的物理特性。结果表明,H2O和Triton X100在提高电导率和密度方面有很好的改善,这在电沉积应用中是非常必要的。测定了0.2 M NiCl2.6H2O溶液在DES中添加和不添加添加剂时的紫外可见光谱。在不添加添加剂的情况下,我们在(402、284和219)nm处观察到峰。当我们添加添加剂时,我们看到了蓝移。结果显示,当添加添加剂时,蓝移。此外,还研究了cucl2.2 h2o2在DESs中的物理特性,以及各种添加物,如Triton X100, Triton X114, Twien20和Twien80。结果表明,Twien80和Triton X100在提高电导率和密度方面都有较好的改善,并测量了在添加和不添加添加剂的情况下,0.2 M CuCl2.2H2O溶液在DES中的紫外可见光谱。结果表明,与其他添加剂相比,某些添加剂对紫外可见光谱没有影响,如twin 20。
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引用次数: 0
Nanogold-Bound Copper Complexes and Their Various Applications: A Review Article 纳米金结合铜配合物及其各种应用综述
Pub Date : 2023-11-05 DOI: 10.36329/jkcm/2023/v2.i10.12497
None Enass J. Waheed1, None Ali M. A. Al-khazraji2, None Awf A. R. Ahmed3
The term "nano gold," also known as "gold nanoparticles," is commonly used. These particles are extremely small, with a diameter of less than 100 nm, which is only a fraction of the width of a human hair. Due to their tiny size, nano gold particles are often found in a colloidal solution, where they are suspended in a liquid stabilizer. This colloidal gold is essentially another name for nano gold. The main method for producing gold nanoparticles in a colloidal solution is the citrate synthesis technique, which involves combining different solutions to precipitate the gold nanoparticles[1-5]. In biological systems, copper complexes play a significant role at the active sites of many metalloproteins. These complexes have potential applications in various catalytic processes that occur in living organisms, such as electron transfer reactions and the activation of specific antitumor substances. These processes are relevant in the fields of medicinal chemistry and bioinorganic chemistry. The interaction of copper chelates with biological systems and their noteworthy activities against neoplastic, bacterial, fungal, and cancerous cells are also important. Many copper (II) N, S, O / N, N-donor chelators function as effective anticancer agents due to their ability to bind with DNA base pairs[6-10]. Using hydrophilic gold nanoparticles (AuNPs) as carriers for copper complexes is a novel and purposeful strategy that Could raise these compounds' stability and solubility in H2O aqueous., thus enhancing their bioavailability. The regulated release of Cu-complexes made possible by this method also creates the possibility for fruitful in vivo and in vitro tests. The definition, significance, and numerous applications of copper complexes in connection to nanogold are presented in this review study[11-15].
术语“纳米金”,也被称为“金纳米颗粒”,是常用的。这些颗粒非常小,直径不到100纳米,只有人类头发宽度的一小部分。由于其微小的尺寸,纳米金颗粒通常存在于胶体溶液中,它们悬浮在液体稳定剂中。这种胶体金本质上是纳米金的另一个名字。在胶体溶液中制备金纳米颗粒的主要方法是柠檬酸盐合成技术,该技术涉及将不同的溶液结合在一起沉淀金纳米颗粒[1-5]。在生物系统中,铜配合物在许多金属蛋白的活性位点起着重要的作用。这些配合物在生物体内发生的各种催化过程中有潜在的应用,如电子转移反应和特定抗肿瘤物质的激活。这些过程与药物化学和生物无机化学领域有关。铜螯合物与生物系统的相互作用及其对肿瘤、细菌、真菌和癌细胞的显著活性也很重要。许多铜(II) N, S, O / N, N供体螯合剂由于能够与DNA碱基对结合而成为有效的抗癌剂[6-10]。利用亲水金纳米颗粒(AuNPs)作为铜配合物的载体是一种新颖而有意义的策略,可以提高这些化合物在水中的稳定性和溶解度。,从而提高其生物利用度。通过这种方法使cu复合物的调节释放成为可能,也为有效的体内和体外试验创造了可能。本文综述了铜配合物与纳米金的定义、意义和众多应用[11-15]。
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引用次数: 0
Synthesis and Spectral identifications of new azo – Schiff base ligand(4Cl-2DIBP) derived from (para-aminobenzylamine) with its some metallic complexes 由(对氨基苄胺)及其金属配合物衍生的新型偶氮希夫碱配体(4Cl-2DIBP)的合成和光谱鉴定
Pub Date : 2023-11-05 DOI: 10.36329/jkcm/2023/v2.i10.12257
None Wafaa Jumaah Imran, None Ibtihal Kadhim Kareem, None Ruba Riyadh Jaafar
The New Heterocyclic ligand 4-chloro-2-(((4-((4,5-diphenyl-1H-imidazol-2-yl) diazenyl ) benzyl)imino)methyl) phenol (4Cl-2DIBP) was prepared from the condensation of para-aminobenzylamine with 4,5-diphenyl imidazole, followed by the condensation of the resulting compound with 5- chloro-2- hydroxy benzaldehyde. Different analytical and characterization techniques including (Mass,1HNMR, FT-IR and UV-Vis. spectroscopy and C.H.N elemental analysis) in the investigation of Newly prepared ligand. A series of Novel solid metal complexes of this ligand with Co (II), Ni (II), Cu (II), Zn ((II), Cd (II), and Hg (II) were prepared and all complexes were characterization by techniques above, excluding the Mass and the 1H-NMR spectroscopy of some prepared solid metal complexes and the use of flame atomic absorption spectroscopy to determine the percentages of metal ions in the prepared complexes also studied the magnetic susceptibility and molar conductivity of the metal complexes dissolved in DMSO at 1 × 10-3 M concentration laboratory temperature. The results of this studies showed that the coordination sites for the new Azo-Schiff base ligand with Co (II), Ni (II), Cu (II), Zn ((II) , Cd (II) and Hg(II) were to be through nitrogen of the imidazole ring, and the nitrogen of azo group,. The Electronic spectral and magnetic measurement data predict octahedral structure of the complexes. All complexes showed that Non-electrolytes properties.
以对氨基苄胺与4,5-二苯基咪唑缩合,再与5-氯-2-羟基苯甲醛缩合为原料,合成了4-氯-2-((4-((4,5-二苯基- 1h -咪唑-2-基)重氮基)苄基亚氨基)甲基)苯酚(4Cl-2DIBP)杂环配体。不同的分析和表征技术,包括(质量,1HNMR, FT-IR和UV-Vis。光谱学和碳离子元素分析)在新制备配体研究中的应用。该配体与Co (II)、Ni (II)、Cu (II)、Zn (II)、Cd (II)和Hg (II)制备了一系列新型固体金属配合物,并用上述技术对配合物进行了表征。除去所制备的一些固体金属配合物的质量和1H-NMR波谱,并利用火焰原子吸收光谱法测定所制备配合物中金属离子的百分比,还研究了在1 × 10-3 M浓度的实验室温度下溶解在DMSO中的金属配合物的磁化率和摩尔电导率。研究结果表明,Co (II)、Ni (II)、Cu (II)、Zn (II)、Cd (II)和Hg(II)等新型偶氮席夫碱配体的配位位点均通过咪唑环的氮和偶氮基的氮。电子光谱和磁测量数据预测了配合物的八面体结构。所有配合物均表现出非电解质性质。
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引用次数: 0
Genetic polymorphism of CTLA4 with functional thyroid tests in hypothyroid disease patients 甲状腺功能低下患者CTLA4基因多态性与甲状腺功能检测的关系
Pub Date : 2023-11-05 DOI: 10.36329/jkcm/2023/v2.i10.13409
None Shahad Tareq Rradeef, None Elham Abed Mahdi
Objective: To recognize the role of Cytotoxic T-Lymphocyte Antigen 4 CTLA4 gene polymorphism (rs231775A/G) in Hashimoto's thyroiditis (HT) patients and a study its correlation with other clinical data.Design and MethodsCase-control research was conducted on 200 females, with 100 patients with Hashimoto's thyroiditis aged 18-68 years and 100 age and gender-matched healthy volunteers. Patients were drawn from Al-Sadder Medical City in Al-Najaf Governorate. All participants underwent to medical examinations to ensure they were suffering from Hashimoto's thyroiditis. The Real-time-PCR method was used to analyze the genotyping of the CTLA4 gene, and the levels of T3, T4, TSH, Anti-TPO, and Anti-TG were assessed using an ELISA kit in all study groups
目的:了解细胞毒性t淋巴细胞抗原4 CTLA4基因多态性(rs231775A/G)在桥本甲状腺炎(HT)患者中的作用,并探讨其与其他临床资料的相关性。设计与方法对200名女性、100名年龄在18-68岁的桥本甲状腺炎患者和100名年龄和性别匹配的健康志愿者进行病例对照研究。患者来自纳杰夫省Al-Sadder医疗城。所有参与者都接受了医疗检查,以确保他们患有桥本甲状腺炎。采用Real-time-PCR方法对CTLA4基因进行分型分析,采用ELISA试剂盒检测各组患者T3、T4、TSH、Anti-TPO、Anti-TG水平
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引用次数: 0
Evaluation of Some Parameters to Detection of Type 2 Diabetes Induced Nephropathy in the Population Sample of Al Dewaniyah Province Al Dewaniyah省人群样本中2型糖尿病肾病检测参数的评价
Pub Date : 2023-11-05 DOI: 10.36329/jkcm/2023/v2.i10.13552
None Rasha Hasan Jasim, None Mohammed Abbas Khulaibus
Background: Diabetic nephropathy (DN is a dreaded consequence of Type2 diabetes mellitus (T2D), accounting for about 40% of end-stage renal disease (ESRD). Aim: finding a predictive and tracking function of kidney failure and generalizing it as a clinical diagnostic method effective, and finding related to the development of complications of this disease with age, gender, familiar History, smoking and area of residence. Subjects: Study was conducted at a single center in Iraq from the beginning of February to the end of July 2021,The 90 individual were divided into 2 groups, of which 50 were chronic renal failure patients with T2D, and 40 were age and sex matched controls.Methods: The Insulin and HbA1C% levels was measured by using sandwich ELISA technique and a sandwich immune detection method respectively, A spectrophotometric method was applied to measure concentrations of urea, creatinine and glucose, in serum samples, then the urea-creatinine ratio and HOMA-IR were calculated mathematically. Results: There were significant elevated differences (p<0.05) for all parameters in the patient group compared to healthy controls. Moreover, ANOVA test showed significant (p<0.05) variation when Urea, Creatinine, Glucose, HOMA-IR and HbA1C % levels were compared between the same sex in the two subgroups, while the test showed significant (p<0.05) variation for only males when Urea: Creatinine ratio and Insulin levels were compared between the same sex. Conclusion: It can be dependable on investigations of Urea, Creatinine, Urea: Creatinine ratio Glucose, Insulin, HOMA-IR and HbA1C % as good prognostic indicators for diagnosis renal failure resulting from complications of DM.
背景:糖尿病肾病(DN)是2型糖尿病(T2D)的可怕后果,约占终末期肾病(ESRD)的40%。目的:寻找肾功能衰竭的预测和追踪功能,并将其推广为一种有效的临床诊断方法,寻找与年龄、性别、熟悉病史、吸烟情况、居住地区等因素相关的并发症发生。研究对象:研究于2021年2月初至7月底在伊拉克的一个单一中心进行,90人分为两组,其中50人为慢性肾衰竭合并T2D患者,40人为年龄和性别匹配的对照组。方法:分别采用夹心ELISA法和夹心免疫检测法测定胰岛素和HbA1C%水平,采用分光光度法测定血清中尿素、肌酐和葡萄糖浓度,并计算尿素-肌酐比值和HOMA-IR。结果:与健康对照组相比,患者组各项指标均有显著升高(p < 0.05)。此外,ANOVA检验显示,在两个亚组中,尿素、肌酐、葡萄糖、HOMA-IR和HbA1C %水平在同性间比较有显著差异(p<0.05),而在同性间比较尿素:肌酐比率和胰岛素水平时,只有男性有显著差异(p<0.05)。结论:尿素、肌酐、尿素:肌酐比葡萄糖、胰岛素、HOMA-IR、HbA1C %可作为诊断糖尿病并发肾功能衰竭的良好预后指标。
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引用次数: 0
Determination of Malondialdehyde (MDA) and Some Antioxidant Activities in Rheumatoid arthritis Patients 类风湿关节炎患者丙二醛(MDA)及抗氧化活性的测定
Pub Date : 2023-11-05 DOI: 10.36329/jkcm/2023/v2.i10.12258
None Elham Abdulqadir Abdulrahman1, None Halit Demir2, None Bakhtyar Kamal Aziz3
Background: Muscle weakness is a common comorbidity of several severe diseases which results in a reduced independence and quality of life and for the afflicted patients. Patients with rheumatoid arthritis (RA), a disease characterized by a chronic inflammation of the joints, commonly report of muscle weakness as a complication. Muscle weakness is the result of reduced muscle size and intramuscular impairments (i.e., intrinsic muscle dysfunction).
背景:肌无力是几种严重疾病的常见合并症,它会导致患者的独立性和生活质量下降。类风湿性关节炎(RA)是一种以关节慢性炎症为特征的疾病,通常报告肌肉无力为并发症。肌肉无力是肌肉尺寸减小和肌肉内损伤(即内在肌肉功能障碍)的结果。
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引用次数: 0
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Journal of Kufa for Chemical Sciences
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