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Synthesis and molecular docking of sulphonamide-imidazole derivatives as potential antibacterial agents 潜在抗菌药物磺胺-咪唑衍生物的合成与分子对接

IF 2.7 Q2 Chemistry

Chemical Data Collections

Pub Date : 2025-09-02 DOI: 10.1016/j.cdc.2025.101205

Rajashekar Reddy Nimmareddy , Rajitha Nimmareddy , Narender Reddy Modugu , M.D. Khaja Moinoddin , Lavanya Jilla , Kommera Rajani Kumar

A novel series of sulphonamide–imidazole hybrid derivatives (12a–12l) was rationally designed, synthesized, and evaluated for antibacterial activity against Gram-positive bacteria, Bacillus subtilis and Staphylococcus aureus. The antibacterial potential was assessed using the broth microdilution method, with streptomycin serving as the reference drug. Among the synthesized compounds, 12a, 12c, 12d, 12f, and 12h demonstrated notable antibacterial activity, exhibiting inhibition zones of 16–19 mm (B. subtilis) and 15–20 mm (S. aureus), with MIC values ranging from 4.58 to 9.56 µg/mL, comparable to that of streptomycin (6.14–6.25 µg/mL). To further understand their mechanism of action, molecular docking studies were conducted against the FimH lectin domain of Escherichia coli K12 (PDB ID: 4XO8). Compounds 12a and 12b displayed strong binding affinities (−7.92 and −7.18 kcal/mol, respectively), forming key hydrogen bonds with active site residues, validating the design rationale. Structure–activity relationship (SAR) analysis indicated that electron-withdrawing and sterically favorable substituents on the sulphonamide ring enhance antibacterial potency. Additionally, in silico ADME and toxicity predictions revealed that most compounds exhibited favorable drug-likeness, with the exception of 12l, which showed potential reproductive toxicity. These findings highlight the sulphonamide–imidazole hybrids—particularly 12a, 12c, 12d, 12f, and 12h—as promising leads for further optimization as antibacterial agents targeting resistant Gram-positive pathogens.

合理设计合成了一系列新的磺胺-咪唑杂化衍生物（12a-12l），并对革兰氏阳性菌、枯草芽孢杆菌和金黄色葡萄球菌进行了抑菌活性评价。以链霉素为对照药，采用肉汤微量稀释法评价其抑菌潜力。在所合成的化合物中，12a、12c、12d、12f和12h表现出显著的抑菌活性，抑菌范围为16-19 mm（枯草芽孢杆菌）和15-20 mm（金黄色葡萄球菌），MIC值为4.58 ~ 9.56µg/mL，与链霉素的MIC值（6.14 ~ 6.25µg/mL）相当。为了进一步了解它们的作用机制，我们对大肠杆菌K12 （PDB ID: 4XO8）的FimH凝集素结构域进行了分子对接研究。化合物12a和12b表现出很强的结合亲和力（分别为- 7.92和- 7.18 kcal/mol），与活性位点残基形成关键氢键，验证了设计原理。构效关系（SAR）分析表明，磺酰胺环上的吸电子取代基和空间优势取代基增强了抗菌效力。此外，在计算机ADME和毒性预测显示，大多数化合物具有良好的药物相似性，除了12l，它显示潜在的生殖毒性。这些发现强调了磺胺-咪唑杂交物，特别是12a， 12c, 12d， 12f和12h，作为针对耐药革兰氏阳性病原体的抗菌剂，有希望进一步优化。

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引用次数: 0

Design, synthesis and anticancer evaluation of various aryl thiazole amino quinazoline derivatives as anticancer agents 各种芳基噻唑氨基喹唑啉衍生物抗癌剂的设计、合成及抗癌评价

IF 2.7 Q2 Chemistry

Chemical Data Collections

Pub Date : 2025-08-31 DOI: 10.1016/j.cdc.2025.101204

Bala Koteswara Rao P , Pravin R Bhansali , Vijaykumar Chollety , Somaiah Nalla

A new series of various aryl thiazole amine incorporated quinazoline (10a-j) derivatives and their structures are characterized by ¹HNMR, ¹³CNMR and mass spectral data. Further, all the newly developed (10a-j) derivatives are assessed for their preliminary anticancer activity against 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 method and etoposide (Etoposide) used as a positive control. Most of the screened compounds were displayed good to moderate activity as compared with etoposide (Etoposide). The IC50 values range from 0.02±0.0072 µM to 7.90±2.14 µM, and the positive control showed values ranging from 0.17 ± 0.034 µM to 3.34 ± 0.152 µM respectively. Among the tested derivatives, five compounds 10a, 10g, 10h, 10i and 10j exhibited more potent activity. Mainly, one compound 10j displayed superior anticancer activity than the positive control.

用1HNMR、13CNMR和质谱对一系列新的芳基噻唑胺类喹啉（10a-j）衍生物的结构进行了表征。此外，所有新开发的（10a-j）衍生物对MCF-7（人乳腺癌）、A549（人肺癌）、Colo-205（人结肠癌）和A2780（人卵巢癌）等4种人类癌细胞系的初步抗癌活性采用MTT法，以依托oposide （etoposide）为阳性对照。与依托泊苷（etoposide）相比，筛选的大多数化合物显示出良好至中等的活性。IC50值范围为0.02±0.0072µM ~ 7.90±2.14µM，阳性对照IC50值范围为0.17±0.034µM ~ 3.34±0.152µM。其中化合物10a、10g、10h、10i和10j表现出较强的活性。其中一个化合物10j的抗肿瘤活性明显优于阳性对照。

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引用次数: 0

Evaluating the effects of extraction method on physicochemical properties and shelf-life of argan (Argania spinosa L. Skeels) Oil 评价提取方法对摩洛哥坚果油理化性质和保质期的影响

IF 2.7 Q2 Chemistry

Chemical Data Collections

Pub Date : 2025-08-23 DOI: 10.1016/j.cdc.2025.101203

Abderrahim Asbbane , Jamila Gagour , Otmane Hallouch , El Hassan Sakar , Rabha Aissa , Saïd Gharby

Argan oil (AO) extraction processes including mechanical pressing and artisanal methods have a direct influence on the chemical composition and the oil oxidative stability. This study examines the impact of different extraction techniques on the composition, quality, and stability of AO. Four types of AO were prepared from the same batch of kernels. The first is an edible oil obtained by mechanical pressing from roasted kernels (EPAO); the second is a cosmetic oil, produced using the same method from unroasted kernels (CPAO); the third is an artisanal edible oil (AEAO); and the fourth is an artisanal edible oil made from nuts regurgitated by goats (AEAOG).

The outcomes reveal that the extraction processes used significantly (p < 0.05) impacted the chemical quality and oxidative stability of the AO samples. Free fatty acids content (FFA) varied from 0.20 to 0.25 g/100 g, peroxide value (PV) from 0.52 to 1.48 mEq O₂/kg, and coefficients extinctions K₂₃₂ and K₂₇₀ from 1.13 to 1.39 and 0.18 to 0.25, respectively. Saponification (SV) and iodine (IV) values ranged from 193.14 to 193.78 mg KOH/g and from 100.88 to 103.30 g I₂/100 g, respectively. Fatty acid analysis shows that saturated fatty acids (SFA) oscillated between 18.52 ± 0.20 and 19.52 ± 0.77 g/100 g, while unsaturated fatty acids (UFA) range was between 79.9 ± 0.72 and 80.75 ± 0.30 g/100 g. Among the sterols, schottenol was present in the highest concentrations, ranging from 44 to 47 g/100 g. Tocopherol levels ranged from 659.90 to 765.90 mg/kg, β-carotene from 11.45 to 20.50 mg/kg, and phospholipids from 0.07 to 3.41 mg/kg.

Accelerated oxidation tests, carried out using the Rancimat method at temperatures ranging from 363 to 413 K (90 to 140 °C) under an air flow of 20 L/h, were used to determine the kinetic parameters of the oils. At room temperature, EPAO showed the highest oxidative stability, with an induction time of 22 ± 3 months, followed by AEAO and AEAOG, both with 15 ± 2 months. However, CPAO showed a lower stability, with an induction time of 11 ± 1 months, requiring special storage precautions.

摩洛哥坚果油（AO）的提取工艺包括机械压榨和手工方法，对其化学成分和油的氧化稳定性有直接影响。本研究考察了不同提取工艺对AO的组成、质量和稳定性的影响。从同一批次玉米粒中制备了四种不同类型的AO。第一种是通过机械压榨从烤仁（EPAO）中获得的食用油；第二种是化妆品油，用同样的方法从未烘烤的果仁（CPAO）中生产；第三种是手工食用油（AEAO）；第四种是由山羊反刍坚果制成的手工食用油（AEAOG）。结果表明，提取工艺对AO样品的化学质量和氧化稳定性有显著影响（p < 0.05）。游离脂肪酸含量（FFA）为0.20 ~ 0.25 g/100 g，过氧化值（PV）为0.52 ~ 1.48 mEq O2/kg，消光系数K232和K270分别为1.13 ~ 1.39和0.18 ~ 0.25。皂化（SV）和碘（IV）值分别为193.14 ~ 193.78 mg KOH/g和100.88 ~ 103.30 g /100 g。脂肪酸分析表明，饱和脂肪酸（SFA）在18.52±0.20 ~ 19.52±0.77 g/100 g之间波动，不饱和脂肪酸（UFA）在79.9±0.72 ~ 80.75±0.30 g/100 g之间波动。甾醇的浓度最高，为44 ~ 47 g/100 g。生育酚含量为659.90 ~ 765.90 mg/kg， β-胡萝卜素含量为11.45 ~ 20.50 mg/kg，磷脂含量为0.07 ~ 3.41 mg/kg。在温度为363 ~ 413 K（90 ~ 140℃），空气流速为20 L/h的条件下，采用ranimat法进行加速氧化试验，以确定油的动力学参数。室温下，EPAO的氧化稳定性最高，诱导时间为22±3个月，其次为AEAO和AEAOG，诱导时间均为15±2个月。然而，CPAO的稳定性较低，诱导时间为11±1个月，需要特殊的储存措施。

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引用次数: 0

High-resolution simulated metal hydride pressure-concentration-temperature isotherm data with software 用软件模拟高分辨率金属氢化物压力-浓度-温度等温线数据

IF 2.7 Q2 Chemistry

Chemical Data Collections

Pub Date : 2025-08-12 DOI: 10.1016/j.cdc.2025.101202

Douw Gerbrand Faurie, Kasturie Premlall, Lawrence Kipyegon Koech

This article reports high-resolution data of T1.15Fe and V75Ti10Zr7.5Ni7.5 hydride-forming metals specifically. However, the data for LaNi4.8Sn0.2, LaNi4.9Sn0.1, and La0.8Ce0.2Ni5 have also been shared in the same repository. The data was generated using a model published by Lototskyy in 2016 and a computational solving method published by Faurie & Premlall in 2025. From this, MATLAB scripts were generated and used to generate the high-density isotherm data for dissemination. This article aims to make the high-resolution isotherm data and associated MATLAB scripts for segment calculations available to the broader scientific community. Sharing the isotherm data eliminates the need for the regeneration of the isotherm data for the specific metal hydrides. Furthermore, it enables the possible development of models by providing a larger dataset to consider. Especially for the future generation of metal hydride neural network isotherm models, which require large datasets.

本文详细报道了T1.15Fe和V75Ti10Zr7.5Ni7.5氢化物形成金属的高分辨率数据。但是，LaNi4.8Sn0.2、LaNi4.9Sn0.1和La0.8Ce0.2Ni5的数据也在同一个存储库中共享。这些数据是使用lototsky于2016年发布的模型和Faurie &； Premlall于2025年发布的计算求解方法生成的。以此为基础，生成MATLAB脚本，并使用MATLAB脚本生成高密度等温线数据进行传播。本文旨在为更广泛的科学界提供高分辨率等温线数据和相关的用于分段计算的MATLAB脚本。共享等温线数据消除了对特定金属氢化物的等温线数据再生的需要。此外，它通过提供更大的数据集来考虑，从而使模型的开发成为可能。特别是对于未来一代的金属氢化物神经网络等温线模型，这需要大量的数据集。

引用次数: 0

Effects of nano and micro reinforcements on the viscoelastic behavior and thermal stability of silicone rubber 纳米和微增强剂对硅橡胶粘弹性和热稳定性的影响

IF 2.7 Q2 Chemistry

Chemical Data Collections

Pub Date : 2025-07-30 DOI: 10.1016/j.cdc.2025.101201

Ehsan kianfar , Mazin Abdulhussein Beden , Ali shiaa Dagher , Seyed Mohammad Faghih

Carbon fiber, polypropylene fibers, TiO₂ nanoparticles, and SiO₂ nanoparticles were added to various RTV-4125 silicone rubber matrix composites in this research. Plain RTV-4125 silicone rubber was also used as a reference. The impacts of thermal stability and viscoelastic characteristics of additives on the silicone rubber were examined using TGA analyses. The degradation rates were found to be connected to the following samples: SR, SR/TiO₂, SR/SiO₂, SR/PP, and SR/C, in order of performance in TGA analysis, which was carried out within the temperature range of 25 to 700 °C. It was via this examination that the samples' maximum degradation temperatures (Tmax1 and Tmax2) and rates were determined. There was also measurement of the storage modulus and loss modulus. The optical and electron microscopy of the samples were studied to evaluate the morphology and structure, and Fourier Transform Infrared Spectroscopy to assess the functional groups and bonds within the structures. The findings show that adding additives to silicone rubber makes it more thermally stable, and that throughout a broad temperature range, the composite samples viscoelastic behavior is temperature independent.

在RTV-4125硅橡胶基复合材料中分别添加碳纤维、聚丙烯纤维、TiO2纳米粒子和SiO2纳米粒子。以普通RTV-4125硅橡胶为参考材料。采用热重分析方法考察了添加剂对硅橡胶热稳定性和粘弹性的影响。在25 ~ 700℃的温度范围内，降解速率依次与以下样品有关：SR、SR/TiO2、SR/SiO2、SR/PP和SR/C。通过这种检测，确定了样品的最大降解温度（Tmax1和Tmax2）和速率。还测量了存储模量和损耗模量。通过光学显微镜和电子显微镜对样品的形貌和结构进行了评价，并用傅里叶变换红外光谱对结构中的官能团和键进行了评价。研究结果表明，在硅橡胶中添加添加剂使其更热稳定，并且在很宽的温度范围内，复合样品的粘弹性行为与温度无关。

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引用次数: 0

Potent α-glucosidase and α-amylase inhibitors for the treatment of diabetes mellitus: synthesis, in vitro and in silico studies of thiazole bearing sulfonamide derivatives 治疗糖尿病的有效α-葡萄糖苷酶和α-淀粉酶抑制剂：含噻唑类磺胺衍生物的合成、体外和硅内研究

IF 2.7 Q2 Chemistry

Chemical Data Collections

Pub Date : 2025-07-28 DOI: 10.1016/j.cdc.2025.101200

Hayat Ullah , Shaheed Ullah , Misbah Ullah Khan , Fahad Khan , Fazal Rahim , Ali Umar , Muhammad Saleem Khan , Mahmoud A. Abdelaziz

A new series of thiazole-bearing benzenesulfonamide derivatives (1–14) were synthesized and evaluated for in vitro inhibitory activity against α-glucosidase and α-amylase enzymes. All compounds displayed significant inhibitory potential as compared to the standard drug, acarbose (IC₅₀ = 38.45 ± 0.80 and 11.12 ± 0.15 µM, respectively). Compound 7 (3,4-dichlorophenyl derivative) showed the potent α-glucosidase inhibition (IC₅₀ = 11.80 ± 0.60 µM), while compound 1 (2-methoxy derivative) was the most potent α-amylase inhibitor (IC₅₀ = 5.30 ± 0.20 µM). Structure–activity relationship analyses revealed that chloro and nitro substituents, which are electron-withdrawing groups, enhanced inhibitory efficacy, particularly when positioned at specific locations on the aromatic ring. Molecular docking studies confirmed these findings, demonstrating strong interactions with key active site residues through hydrogen bonding and π-π stacking. These results highlight the potential of thiazole-sulfonamide hybrids as a promising lead for the development of effective dual α-glucosidase/α-amylase inhibitors for the treatment of diabetes mellitus.

合成了一系列新的含噻唑类苯磺酰胺衍生物（1-14），并测定了其对α-葡萄糖苷酶和α-淀粉酶的体外抑制活性。与标准药物阿卡波糖相比，所有化合物均表现出显著的抑制潜力（IC50分别为38.45±0.80和11.12±0.15µM）。化合物7（3,4-二氯苯基衍生物）显示出有效的α-葡萄糖苷酶抑制作用（IC₅₀= 11.80±0.60µM），而化合物1（2-甲氧基衍生物）是最有效的α-淀粉酶抑制剂（IC₅₀= 5.30±0.20µM）。构效关系分析表明，氯基和硝基取代基作为吸电子基团，在芳香环上的特定位置具有较强的抑制作用。分子对接研究证实了这些发现，表明与关键活性位点残基通过氢键和π-π堆叠进行强相互作用。这些结果突出了噻唑-磺胺杂交体作为开发有效的α-葡萄糖苷酶/α-淀粉酶双重抑制剂治疗糖尿病的潜力。

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引用次数: 0

Corrigendum to Preventive behavior of phenol Schiff bases on mild steel corrosion in acidic medium part A: Experimental and molecular modeling approachChemical Data Collections, 39 (2022) 1-18 100864 苯酚席夫碱在酸性介质中对低碳钢腐蚀的预防行为的修正[A]：实验和分子模拟方法，化学通报，39 (2022):1-18 100864

IF 2.7 Q2 Chemistry

Chemical Data Collections

Pub Date : 2025-07-23 DOI: 10.1016/j.cdc.2025.101197

A. Salhi , H. Amhamdi , M. El Massaoudi , I. Azghay , S. El Barkany , A. Elyoussfi , M. Ahari , A. Bouyanzer , S. Radi , A. Zarrouk

引用次数: 0

An efficient synthesis of hybrid heterocyclic–fatty acid derivatives of 2-(1, 3-dioxoisindolin-2-yl) ethyl ester, biological evaluation and their molecular docking studies 高效合成杂化杂环脂肪酸衍生物2-（1,3 -二氧辛吲哚-2-基）乙酯，进行生物学评价及其分子对接研究

IF 2.218 Q2 Chemistry

Chemical Data Collections

Pub Date : 2025-07-16 DOI: 10.1016/j.cdc.2025.101196

Manohar Barla , Rajitha Nampally , Ampalam Venkata Snehalatha , Revanth Bathula , Kalyani Jatoth , Sandeepta Burgula , Ramchander Jadhav , Manohar Basude , Yadagiri Bhongiri

In this work, a series of 2(1, 3-dioxoisindolin-2-yl) ethyl esters were designed and synthesized in an efficient method by involving Phthalic anhydride using DMF and 2-amino ethanol to give 2-(2‑hydroxy ethyl)-1H-isoindole-1,3-(2H)‑dione. This compound was esterified with various long-chain fatty acids using DCC, and DMAP. IR, 1H, 13CNMR, and Mass spectral analysis confirmed the structures of the synthesized compounds. Molecular docking studies were evaluated for the synthesized derivatives against the HDAC7 protein for cancer treatment. All the compounds were tested in vitro against the MDA-MB 231, MCF-7, and HEK-231 cancer cell lines.

以邻苯二酸酐为原料，以DMF和2-氨基乙醇为原料，设计合成了一系列2（1,3-二氧杂吲哚-2-基）乙酯，得到了2-（2 -羟基乙基）- 1h -异吲哚-1,3-(2H) -二酮。该化合物通过DCC和DMAP与多种长链脂肪酸酯化。IR, 1H， 13CNMR和质谱分析证实了合成化合物的结构。对合成的抗HDAC7蛋白衍生物进行了分子对接研究。所有化合物在体外对MDA-MB 231， MCF-7和HEK-231癌细胞系进行了测试。

引用次数: 0

Investigation of the solubility of naphthalene Based nitro-derivatives in different strengths of sulfuric acid and temperatures 萘基硝基衍生物在不同强度硫酸和温度下的溶解度研究

IF 2.218 Q2 Chemistry

Chemical Data Collections

Pub Date : 2025-07-15 DOI: 10.1016/j.cdc.2025.101195

Jay Tailor, Nitin V. Bhate

The solubilities of 1,5-dinitronaphthalene (1,5-DNN), 1,8-dinitronaphthalene (1,8-DNN), and 1-nitronaphthalene (NN) in different strengths of sulfuric acid ( % w/w) were determined using isothermal saturation method. Measurements were conducted at six temperatures ranging from 308.15 K to 333.15 K. The solubility was found to increase with temperature for all the compounds. The relationship between solubility and acid strength exhibited anomalous behavior with nitro derivatives exhibiting a steep rise in solubility at higher strengths of acid. The experimental solubility data was correlated using modified Apelblat, λ-h, van't Hoff and NRTL models. Good agreement was observed between the model predictions and the experimental data, with the modified Apelblat equation giving the best fit. Mixing thermodynamic properties were calculated based on the NRTL model. The results indicate that the dissolution process for all the three compounds is spontaneous, endothermic, and entropy-driven across the range of acid strengths investigated.

采用等温饱和法测定了1,5-二硝基萘（1,5- dnn）、1,8-二硝基萘（1,8- dnn）和1-硝基萘（NN）在不同浓度硫酸（% w/w）中的溶解度。测量在308.15 K至333.15 K的六个温度范围内进行。发现所有化合物的溶解度随温度升高而增加。溶解度与酸强度之间的关系表现出异常行为，硝基衍生物在较高的酸强度下溶解度急剧上升。采用改进的Apelblat、λ-h、van't Hoff和NRTL模型对实验溶解度数据进行关联。模型预测结果与实验数据吻合较好，修正后的Apelblat方程拟合效果最好。基于NRTL模型计算了混合热力学性质。结果表明，在酸强度范围内，这三种化合物的溶解过程都是自发的、吸热的和熵驱动的。

引用次数: 0

Synthesis and biological evaluation of new 2,4,5-trisubstituted and 1,2,4,5-tetrasubstituted imidazole derivatives as antioxidant and antimicrobial agents 新型2,4,5-三取代和1,2,4,5-四取代咪唑衍生物的合成及生物学评价

IF 2.218 Q2 Chemistry

Chemical Data Collections

Pub Date : 2025-06-30 DOI: 10.1016/j.cdc.2025.101194

Sawsan K. Abbas , Lamyaa Salih Mahdi , Jihan Hameed Abdulameer

Imidazole derivatives have a wide range of applications in pharmaceutical chemistry and are studied as bioactive compounds in medicinal chemistry. Such as anti-depressant, anti-inflammatory, antiviral, antimicrobial, and antifungal properties. Two series of imidazole derivatives (1a-1f) and (2a-2f), were synthesized using a simple, highly versatile, and efficient protocol that utilized aspartic acid as a catalyst under reflex conditions, resulting in good to excellent yields. The structures of all prepared compounds were characterized using FT-IR, NMR (¹H & ¹³C) spectroscopic methods, and elemental analysis. All compounds were screened for their potential as antioxidant and antimicrobial agents. Among evaluated compounds, 1c, 1d, 2c, and 2d exhibit a predominant IC₅₀ in antioxidant assay compared to ascorbic acid as a standard drug. The screening for antibacterial activity and antifungal activity indicated that all compounds displayed good to excellent activities compared to the standard drugs. Therefore, this suggests their potential for developing new therapeutic drugs.

咪唑衍生物在药物化学中有着广泛的应用，作为生物活性化合物在药物化学中被研究。例如抗抑郁、抗炎、抗病毒、抗菌和抗真菌的特性。以天冬氨酸为催化剂，在反射条件下合成了两个系列的咪唑衍生物（1a-1f）和（2a-2f），得到了较好的收率。用FT-IR、NMR (1H &；13C)光谱方法和元素分析。所有化合物都被筛选为潜在的抗氧化和抗菌药物。在被评估的化合物中，1c、1d、2c和2d与抗坏血酸作为标准药物相比，在抗氧化试验中表现出显著的IC50。抑菌活性和抗真菌活性的筛选表明，与标准药物相比，所有化合物均具有良好至优异的抑菌活性。因此，这表明它们有潜力开发新的治疗药物。

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