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Synthesis, biological and computational analysis of indazole derivatives as alpha-glucosidase and alpha-amylase agents 吲哚唑衍生物作为葡萄糖苷酶和淀粉酶制剂的合成、生物学和计算分析

IF 2.218 Q2 Chemistry

Chemical Data Collections

Pub Date : 2025-04-17 DOI: 10.1016/j.cdc.2025.101189

Muzdalifa Murad , Hayat Ullah , Muhammad Sohail , Aleeza Imran , Fazal Rahim , Ali Umar , Muhammad Saleem Khan , Rashid Iqbal

Indazole analogues (1–14) were synthesized, elucidated their structure by using various spectroscopic techniques like ¹HNMR, ¹³CNMR and HREI-MS and evaluated against α-glucosidase and α-amylase enzymes. All derivatives demonstrated better α-glucosidase and α-amylase inhibitory potential with IC₅₀ value ranging from 9.80 ± 0.60 to 47.20 ± 0.10 µM (against α-glucosidase) and 4.70 ± 0.40 to 4.70 ± 0.40 µM (against α-amylase) as compared with the standard drug acarbose (IC₅₀ = 38.45 ± 0.80 & 11.12 ± 0.15 µM, respectively).

In case of α-glucosidase analogues 7 (IC₅₀ = 9.80 ± 0.60 µM), while in case α-amylase analogue 1 (IC₅₀ = 14.70 ± 0.40µM) show most potent inhibitory potential. Furthermore, molecular docking studies were carried out for the binding interaction of the most potent molecule-7, with the enzyme’s active site is primarily influenced by the presence of the di‑chloro group. This group enhances the electron-withdrawing (EW) effect on the aromatic ring, which strengthens hydrophobic interactions in the case of glucosidase inhibition. On the other hand, molecule-1, which contains an electron-donating group (EDG), increases the overall electronic density, thereby facilitating stronger interactions with the enzyme’s active site in the case of amylase inhibition.

合成了吲哚唑类似物（1-14），利用1HNMR、13CNMR和HREI-MS等多种光谱技术对其结构进行了分析，并对α-葡萄糖苷酶和α-淀粉酶进行了评价。与标准药物阿卡波糖（IC50 = 38.45±0.80 &）相比，所有衍生物均表现出更好的α-葡萄糖苷酶和α-淀粉酶抑制潜力，IC50值分别为9.80±0.60 ~ 47.20±0.10µM（对α-葡萄糖苷酶）和4.70±0.40µM（对α-淀粉酶）；11.12±0.15µM)。α-葡萄糖苷酶类似物7 （IC50 = 9.80±0.60µM）和α-淀粉酶类似物1 （IC50 = 14.70±0.40µM）表现出最强的抑制潜力。此外，对最有效的分子-7的结合相互作用进行了分子对接研究，酶的活性位点主要受到二氯基团存在的影响。该基团增强了芳香环上的吸电子（EW）效应，在葡萄糖苷酶抑制的情况下增强了疏水相互作用。另一方面，分子-1含有一个给电子基团（EDG），增加了总电子密度，从而在淀粉酶抑制的情况下促进与酶的活性位点更强的相互作用。

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引用次数: 0

Antibacterial activity of encapsulated essential oil from Citrus aurantifolia peel into chicken eggshell-derived hydroxyapatite 鸡皮羟基磷灰石包封金桔皮精油的抑菌活性

IF 2.218 Q2 Chemistry

Chemical Data Collections

Pub Date : 2025-04-09 DOI: 10.1016/j.cdc.2025.101188

Khodijah Maghfiroh , Is Fatimah , Habibi Hidayat , Matkli Dimas Astrianto Saputro , Suresh Sagadevan , Azlan Kamari

The existing work demonstrated the successful preparation of hydroxyapatite (HAp)-encapsulated essential oil from citrus aurantifolia peel (EO/HAp). The hydroxyapatite was synthesized using chicken eggshell as raw material, and preparation of the hybrid material was by spray drying method. Gas chromatography-mass spectrometry analysis of EO shows that α-pinene and d-limonene are the major compounds. X-ray Diffraction and Scanning Electron Microscope analyses demonstrated the formation of pure HAp with the particle size of 89.19 nm. The FTIR analysis towards EO/HAp showed the functional groups assigned to presence of aromatic structures referred to immobilized EO. The hybrid material expressed an excellent antibacterial activity against Staphylococcus aureus and Escherichia coli.

本研究成功制备了羟基磷灰石包封的柑橘果皮精油（EO/HAp）。以鸡蛋壳为原料合成了羟基磷灰石，采用喷雾干燥法制备了复合材料。气相色谱-质谱分析表明，其主要成分为α-蒎烯和d-柠檬烯。x射线衍射和扫描电镜分析表明，形成了纯HAp，粒径为89.19 nm。对EO/HAp的FTIR分析表明，固定化EO的官能团与芳香族结构有关。该杂化材料对金黄色葡萄球菌和大肠杆菌具有良好的抑菌活性。

引用次数: 0

Methylparaben adsorption on calcined layered double hydroxides: Kinetics and isotherm modeling 对羟基苯甲酸甲酯在煅烧层状双氧水上的吸附：动力学和等温线模型

IF 2.218 Q2 Chemistry

Chemical Data Collections

Pub Date : 2025-03-10 DOI: 10.1016/j.cdc.2025.101187

N'guadi Blaise Allou , Patrick Athéba , Jitu Saikia , Kidjoufol Abdoul-Aziz Soro , Aimé Serge Ello

This work aimed to study and model methylparaben (MPB) adsorption on calcined Mg/Al layered double hydroxides (LDH). After the precursor LDH synthesis followed by their calcination completed, adsorption tests were carried out by studying contact time, initial MPB concentration and temperature effects. Data collected from these tests were used to model MPB adsorption mechanism, both in terms of kinetics and isotherm, using several mathematical models. Although pseudo−first−order, Elovich and Bangham models presented acceptable correlation coefficient values, those of pseudo−second−order were much better, indicating that MPB adsorption process on calcined LDH did not follow interstitial diffusion. However, adsorption process would also be limited by extra−particle transport according to Boyd model. As for adsorption isotherm modeling, correlation coefficients comparison added to separation factor

R_{L}

(between 0 and 1) and adsorption intensity

n

(greater than 1) calculated values, it can be retain that Langmuir and Freundlich models indicated favorable adsorption. In addition, the maximum adsorption capacity obtained through Langmuir model was 52.63 mg g⁻¹. Furthermore, from energy point of view, Temkin model would also be suitable to describe MPB adsorption phenomenon on calcined LDH. The latter indicates that adsorption process was exothermic.

本研究旨在研究和模拟对羟基苯甲酸甲酯（MPB）在煅烧Mg/Al层状双氢氧化物（LDH）上的吸附。前驱体LDH合成并煅烧完成后，通过研究接触时间、初始MPB浓度和温度的影响，进行吸附试验。从这些测试中收集的数据用于模拟MPB的吸附机理，包括动力学和等温线，使用几个数学模型。虽然拟一阶、Elovich和Bangham模型的相关系数值可以接受，但拟二阶模型的相关系数值要好得多，表明MPB在焙烧LDH上的吸附过程不遵循间隙扩散。然而，根据Boyd模型，吸附过程也会受到额外粒子输运的限制。对于吸附等温线建模，将分离因子RL（0 ~ 1之间）和吸附强度n（大于1）计算值加入相关系数比较，可以保留Langmuir和Freundlich模型表明吸附有利。Langmuir模型得到的最大吸附量为52.63 mg g−1。此外，从能量的角度来看，Temkin模型也适用于描述MPB在煅烧LDH上的吸附现象。后者表明吸附过程是放热的。

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引用次数: 0

NBO, NLO and TD-DFT study of homoleptic iron complex derived from dodecyl benzene sulfonate bidentate ligand 十二烷基苯磺酸双齿配体衍生同感铁配合物的NBO、NLO和TD-DFT研究

IF 2.218 Q2 Chemistry

Chemical Data Collections

Pub Date : 2025-03-06 DOI: 10.1016/j.cdc.2025.101186

Houari Brahim , Djebar Hadji , Zahia Zizi , Abdelkrim Guendouzi , Mostefa Boumediene

In this study, we investigated structural, optical, nonlinear optical and spectroscopic properties of iron ion coordinated with three bidentate ligands based on dodecyl benzene sulfonate (DBS) using DFT and TD-DFT methods. Coordination properties between iron ion and the three bidentate ligands were studied using NBO analysis. The interactions involved in the complexation were identified according to second order perturbation analysis of the NBO Fock matrix. UV–vis absorption spectra were simulated and investigated in term of NTO analyzes. It was found that the intense absorptions occur between phenyl and metal orbitals. The results show the complex exhibits efficient hyper-Rayleigh scattering hyperpolarizability. This investigation showed the potential of this complex based on DBS as nonlinear optical candidate.

本研究采用DFT和TD-DFT方法研究了十二烷基苯磺酸盐（DBS）与三种双齿配体配位的铁离子的结构、光学、非线性光学和光谱性质。用NBO分析研究了铁离子与三种双齿配体的配位性质。根据NBO Fock矩阵的二阶微扰分析，确定了络合过程中所涉及的相互作用。利用NTO分析方法对其紫外-可见吸收光谱进行了模拟和研究。发现在苯基轨道和金属轨道之间发生强烈的吸收。结果表明，该配合物具有高效的超瑞利散射和超极化特性。结果表明，该配合物具有作为非线性光学候选物的潜力。

引用次数: 0

Synthesis and biological evaluation of aryl amide derivatives of pyridine-imidazo[1,2-a]pyrazine-oxazole as anticancer agents 吡啶-咪唑[1,2-a]吡嗪-恶唑芳基酰胺类抗癌药物的合成及生物学评价

IF 2.218 Q2 Chemistry

Chemical Data Collections

Pub Date : 2025-02-01 DOI: 10.1016/j.cdc.2024.101176

Narendhar Reddy Vanam , Prakash Gadipelli , Jaya Shree Anireddy

A new series of aryl amide derivatives of pyridine-imidazo[1,2-a]pyrazine-oxazoles (15a-j) has been designed, synthesized and screened for their anticancer activity against MCF-7 (human breast cancer), A549 (human lung cancer), Colo-205 (human colon cancer) and A2780 (human ovarian cancer) cell lines by using MTT reduction assay protocol with etoposide (Etoposide) as standard drug. Among the synthesized derivatives, the compound 15a with trimethoxy electron donating substituent showed potent anticancer activity against MCF-7, A549, Colo-205, and A2780 cell lines with IC₅₀ values of 0.03 ± 0.0043 µM; 0.02 ± 0.0077 µM; 0.12 ± 0.066 µM; and 0.17 ± 0.059 µM respectively.

以依托泊苷（etoposide, etoposide）为标准药物，设计、合成了一系列新的吡啶-咪唑[1,2- A]吡嗪-恶唑（15a-j）芳基酰胺衍生物，并对MCF-7（人乳腺癌）、A549（人肺癌）、Colo-205（人结肠癌）和A2780（人卵巢癌）细胞系进行了MTT还原实验，筛选了它们的抗癌活性。在所合成的衍生物中，含三甲氧基给电子取代基的化合物15a对MCF-7、A549、Colo-205和A2780细胞株具有较强的抗癌活性，IC50值为0.03±0.0043µM；0.02±0.0077µm；0.12±0.066µm；和0.17±0.059µM。

引用次数: 0

An insight into bactericidal, fungicidal, larvicidal and molecular docking studies of ruthenium(III) Schiff base complexes 钌（III）希夫碱配合物的杀菌、杀真菌、杀幼虫和分子对接研究

IF 2.218 Q2 Chemistry

Chemical Data Collections

Pub Date : 2025-02-01 DOI: 10.1016/j.cdc.2025.101179

Sindhu Yesodharan , Bini Babu Sujatha , Pooja Parvathy Rajan , Sujamol Mathunny Susamma , Athira Chempakam Janardhanan , Praveen Kumar , Selwin Joseyphus Raphael , Mohanan Kochukittan

This study presents the synthesis, molecular modelling, antibacterial, antifungal, larvicidal potential, and molecular docking studies of Ru(III) complexes derived from the Schiff bases, with six amino acids (glycine/α-alanine/phenylalanine/leucine/histidine/tryptophan) and 2‑hydroxy-1-naphthaldehyde. The chelation of the complexes has been explored using FT-IR, UV–Vis., and NMR spectral data. Furthermore, electrochemical, and magnetic studies favoured complexes' redox and coordination behaviour. The molar conductance values proved the non-electrolytic nature of the octahedral Ru(III) complexes. Comprehensive biological studies indicate that the Ru(III) complexes exhibit significant antibacterial activity against the gram-positive bacterium, Staphylococcus aureus. The complexes also exhibited enhanced larvicidal activity against Culex quinquefasciatus mosquito larvae. Correlation analysis of the larvicidal potentials has revealed the impact of the structural features on activity. The 3-D modelling of a few selected ligands and their complexes was also investigated. Molecular docking studies on the active site of different proteins also provided insights into the activities of the complexes. The results presented satisfactory -CDOCKER values for [Ru(III)-(NAA⁴)Cl(PPh₃)₂] and [Ru(III)-(NAA⁵)Cl(PPh₃)₂] suggesting a good binding affinity between the protein and the complexes.

本研究介绍了由6种氨基酸（甘氨酸/α-丙氨酸/苯丙氨酸/亮氨酸/组氨酸/色氨酸）和2 -羟基-1-萘醛衍生的希夫碱络合物Ru（III）的合成、分子建模、抗菌、抗真菌、杀幼虫潜力和分子对接研究。利用FT-IR、UV-Vis对配合物的螯合作用进行了研究。，以及核磁共振光谱数据。此外，电化学和磁性研究支持配合物的氧化还原和配位行为。摩尔电导值证明了八面体Ru（III）配合物的非电解性质。综合生物学研究表明，Ru（III）配合物对革兰氏阳性细菌金黄色葡萄球菌具有显著的抗菌活性。该复合物对致倦库蚊幼虫具有较强的杀幼虫活性。相关分析揭示了其结构特征对活性的影响。本文还研究了几种选定的配体及其配合物的三维建模。对不同蛋白活性位点的分子对接研究也提供了对复合物活性的深入了解。结果表明，[Ru(III)-(NAA4)Cl(PPh3)2]和[Ru(III)-(NAA5)Cl(PPh3)2]的- cdocker值令人满意，表明蛋白质与复合物之间具有良好的结合亲和力。

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引用次数: 0

Comprehensive investigation on synthesis, computational, antioxidant, antimicrobial, and bio-imaging studies of salicylaldehyde-based Schiff bases 水杨醛基席夫碱的合成、计算、抗氧化、抗菌和生物成像研究的综合研究

IF 2.218 Q2 Chemistry

Chemical Data Collections

Pub Date : 2025-02-01 DOI: 10.1016/j.cdc.2025.101184

Unnati P. Patel , Shweta P. Thakar , Krishna Desai , Ranjitsinh C. Dabhi , Suryajit L. Rathod , Pranav S. Shrivastav , Jayesh J. Maru

The escalating resistance to antimicrobial drugs has become a significant public health concern, presenting significant challenges to the treatment and control of bacterial infections, thereby calling for the development of novel antimicrobial agents. Previous studies have reported diverse biological applications of Schiff bases, including antimicrobial, antiviral, and antimalarial. In that regard, we synthesized a series of salicylaldehyde-based Schiff base derivatives and analyzed their chemical structures using IR spectroscopy, ¹H NMR, ¹³C NMR, mass spectrometry, and elemental analysis. The synthesized compounds were evaluated for their antimicrobial and antioxidant activities. Further, computational molecular docking was used to assess the drug-likeness properties of seventeen newly synthesized Schiff bases. These compounds were tested against two bacterial protein targets, namely PDB ID: 3UDI and 4CJN. Additionally, molecular dynamics simulations of over 100 ns were performed to monitor the complex's behavior and assess its stability over time. The outcomes revealed that the simulated complex remained stable throughout the simulation period. Moreover, the compounds CF5 and CF15 were then employed for bio-imaging studies using nematodes as a model organism.

对抗菌药物的耐药性不断升级已成为一个重大的公共卫生问题，对细菌感染的治疗和控制提出了重大挑战，因此要求开发新的抗菌药物。先前的研究报道了希夫碱的多种生物学应用，包括抗菌、抗病毒和抗疟疾。为此，我们合成了一系列基于水杨醛的希夫碱衍生物，并利用红外光谱、1H NMR、13C NMR、质谱和元素分析分析了它们的化学结构。对合成的化合物进行了抗菌和抗氧化活性评价。此外，计算分子对接用于评估17个新合成的希夫碱的药物相似性质。这些化合物对两个细菌蛋白靶点进行了测试，即PDB ID: 3UDI和4CJN。此外，进行了超过100 ns的分子动力学模拟，以监测配合物的行为并评估其随时间的稳定性。结果表明，模拟复合物在整个模拟期间保持稳定。此外，化合物CF5和CF15随后被用于以线虫为模式生物的生物成像研究。

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引用次数: 0

Synthesis and biological evaluation of chalcone incorporated thaizole-isoxazole derivatives as anticancer agents 查尔酮含噻唑-异恶唑抗癌衍生物的合成及生物学评价

IF 2.218 Q2 Chemistry

Chemical Data Collections

Pub Date : 2025-02-01 DOI: 10.1016/j.cdc.2024.101177

B. Chaithanya , D. Prabhakara Chary , Venkateshwara Rao Anna

A new series of chalcone derivatives of thaizole-isoxazole derivatives (11a-j) and their chemical structures were characterized by 1HNMR, 13CNMR and mass spectral data. Further, all derivatives were investigated for their preliminary anticancer activity towards four human cancer cell lines such as MCF-7 (human breast cancer), A549 (human lung cancer), Colo-205 (human colon cancer) & A2780 (human ovarian cancer) by employing the MTT assay. Most of the tested compounds displayed remarkable anticancer activity compared to the positive control (etoposide). Among the various tested derivatives, five compounds 11a, 11 g, 11 h, 11i&11j exhibited more potent activity. Particularly, one compound 11j displayed the most promising activity (MCF-7 = 0.33 ± 0.085 µM; A549 = 0.12 ± 0.064 µM; Colo-205 = 0.77 ± 0.075 µM& A2780 = 0.93 ± 0.082 µM)..

用1HNMR、13CNMR和质谱等方法对噻唑-异恶唑衍生物（11a-j）的查尔酮衍生物及其化学结构进行了表征。进一步研究了所有衍生物对MCF-7（人乳腺癌）、A549（人肺癌）、Colo-205（人结肠癌）等4种人类癌细胞系的初步抗癌活性；A2780（人卵巢癌）的MTT检测。与阳性对照（依托泊苷）相比，大多数被测化合物显示出显著的抗癌活性。其中，化合物11a、11g、11h、11i和11j的活性较强。其中化合物11j的活性最高(MCF-7 = 0.33±0.085µM；A549 = 0.12±0.064µm；Colo-205 = 0.77±0.075µM&；A2780 = 0.93±0.082µm)。

引用次数: 0

Synthesis of biological potent novel 3-(3,5-bis(trifluoromethyl) phenyl)-N-aryl-1,8-naphthyridine derivatives and in vitro antimicrobial, and anticancer activity 具有生物活性的新型3-（3,5-双（三氟甲基）苯基）- n -芳基-1,8-萘啶衍生物的合成及其体外抗菌、抗癌活性

IF 2.218 Q2 Chemistry

Chemical Data Collections

Pub Date : 2025-02-01 DOI: 10.1016/j.cdc.2024.101171

Kasaboina Kalyani Priya, Kavati Shireesha, Kumara Swamy Jella

A straight forward and efficient green method has been outlined for the construction of 3-(3,5-bis(trifluoromethyl)phenyl)-N-aryl-1,8-naphthyridin-2-amines in the presence of [Pd(PPh₃)₄] catalyst accomplished excellent yields in short reaction time. The compounds exhibited strongest antibacterial activity against pathogenic cell lines Staphylococcus aureus (22.5 mm, 35.5 mm), Escherichia coli (31.5 mm, 37.5 mm), and antifungal cell lines Candida albicans (35.5 mm, 35 mm), Aspergillus Niger (38.5 mm, 41.5 mm) compared with clinical drugs. Anticancer activity was conducted against cancer cell lines (breast (MCF7), SiHa (human cervix cancer cell line), and A549 cells (lung carcinoma epithelial cells). Results showed that the compounds 8h, 8d and 8i are most cytotoxic to all three cancer cell lines. IC₅₀ valves of these molecules exhibited significant activity against cancer cell lines MCF7 (13.45 ± 0.06, 15.20 ± 0.04), SiHa (14.32 ± 0.48, 18.25 ± 0.36), and A549 (16.23 ± 0.41, 18.26 ± 0.11). To further understand molecular docking studies were conducted. The docking scores suggested strong binding affinities, and specificity for c-Met target protein.

在Pd(PPh3)4催化剂的作用下，提出了一种简便高效的合成3-（3,5-二（三氟甲基）苯基）- n-芳基-1,8-萘啶-2-胺的绿色方法，在短时间内获得了优异的收率。与临床药物相比，该化合物对病原菌金黄色葡萄球菌（22.5 mm, 35.5 mm）、大肠杆菌（31.5 mm, 37.5 mm）、白色念珠菌（35.5 mm, 35 mm）、黑曲霉（38.5 mm, 41.5 mm）的抑菌活性最强。对乳腺癌（MCF7）、SiHa（人宫颈癌细胞系）和A549细胞（肺癌上皮细胞）具有抗肿瘤活性。结果表明，化合物8h、8d和8i对三种肿瘤细胞系的细胞毒性最强。这些分子对MCF7（13.45±0.06,15.20±0.04）、SiHa（14.32±0.48,18.25±0.36）和A549（16.23±0.41,18.26±0.11）癌细胞的IC50值均有显著的抑制作用。为了进一步了解分子对接研究。对接评分表明其对c-Met靶蛋白具有较强的结合亲和力和特异性。

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引用次数: 0

Comparative study of electrode material (aluminium and stainless steel) for treatment by electrocoagulation of Vinasse liquid from sugar beet industry 电凝处理甜菜工业酒糟液电极材料（铝和不锈钢）的比较研究

IF 2.218 Q2 Chemistry

Chemical Data Collections

Pub Date : 2025-02-01 DOI: 10.1016/j.cdc.2025.101180

Samia Elbouatlaoui, Nadia Dkhireche, Iman Chaouki

The treatment of industrial wastewater has seen significant advancements in technology. Among these industries, the molasses sector has become one of the most rapidly growing economic segments worldwide. The industrial waste generated, particularly vinasse, is rich in organic matter and exhibits pollution levels that far exceed acceptable discharge standards for surface waters. This study focuses on treating vinasse using the electrocoagulation technique, employing aluminum and iron electrodes. Current densities of 0.01, 0.025, and 0.05 A/cm² were applied to assess their efficiency in treating vinasse effluent. Operating parameters such as pH, conductivity, and electrode dissolution kinetics were monitored. High abatement rates were achieved at 0.05 A/cm² for both electrode types. Turbidity was reduced with an efficiency of 64 % for the aluminum electrode and 61 % for the iron electrode, while the chemical oxygen demand was decreased by 69 % and 72 %, respectively. Monitoring the dissolution kinetics of the electrodes over 8 h demonstrated that similar efficiency levels could be achieved with reduced electrolysis time and increased current density. The treated water was partially treated and requires further biological treatment to meet discharge standards or for safe reuse.

工业废水的处理在技术上取得了重大进展。在这些行业中，糖蜜行业已成为全球增长最快的经济部门之一。所产生的工业废料，特别是酒糟，含有丰富的有机物质，其污染程度远远超过地表水的可接受排放标准。本研究采用电凝技术处理酒糟，采用铝和铁电极。采用0.01、0.025和0.05 A/cm²的电流密度来评估它们处理酒糟废水的效率。工作参数，如pH，电导率和电极溶解动力学监测。在0.05 A/cm²下，两种电极都获得了很高的衰减率。铝电极和铁电极的浊度分别降低了64%和61%，化学需氧量分别降低了69%和72%。在8小时内监测电极的溶解动力学表明，减少电解时间和增加电流密度可以达到相似的效率水平。处理后的水经过部分处理，需要进一步的生物处理以达到排放标准或安全再利用。

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引用次数: 0

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