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学者姓名：赵丽娇
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摘要 ：
As a clinical anti-glioma agent, the therapeutic effect of carmustine (BCNU) was largely decreased because of the drug resistance mediated by O-6-alkylguanine-DNA alkyltransferase (AGT) and the blood-brain barrier (BBB). To overcome these obstacles, we synthesized a BCNU-loaded hypoxia/esterase dual stimulus-activated nanomicelle, abbreviated as T80-HACB/BCNU NPs. In this nano-system, Tween 80 acts as the functional coating on the surface of the micelle to facilitate transport across the BBB. Hyaluronic acid (HA) with active tumor-targeting capability was linked with the hypoxia-sensitive AGT inhibitors (O-6-azobenzyloxycarbonyl group) via an esterase-activated ester bond. The obtained T80-HACB/BCNU NPs had an average particle size of 232.10 +/- 10.66 nm, the zeta potential of -18.13 +/- 0.91 mV, and it showed high drug loading capacity, eximious biocompatibility and dual activation of hypoxia/esterase drug release behavior. The obtained T80-HACB/BCNU NPs showed enhanced cytotoxicity against hypoxic T98G and SF763 cells with IC50 at 132.2 mu M and 133.1 mu M, respectively. T80 modification improved the transportation of the micelle across an in vitro BBB model. The transport rate of the T80-HACB/Cou6 NPs group was 12.37 %, which was 7.6-fold (p<0.001) higher than the micelle without T80 modification. T80-HACB/BCNU NPs will contribute to the development of novel CENUs chemotherapies with high efficacy.
关键词 ：
Carmustine Carmustine Hypoxia/esterase-responsive nano-micelle Hypoxia/esterase-responsive nano-micelle Target delivery Target delivery
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| GB/T 7714 | Li, Duo , Ren, Ting , Wang, Xiaoli et al. A Tween-80 modified hypoxia/esterase dual stimulus-activated nanomicelle as a delivery platform for carmustine - Design, synthesis, and biological evaluation [J]. | INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES , 2024 , 274 . |
| MLA | Li, Duo et al. "A Tween-80 modified hypoxia/esterase dual stimulus-activated nanomicelle as a delivery platform for carmustine - Design, synthesis, and biological evaluation" . | INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES 274 (2024) . |
| APA | Li, Duo , Ren, Ting , Wang, Xiaoli , Xiao, Zhixuan , Sun, Guohui , Zhang, Na et al. A Tween-80 modified hypoxia/esterase dual stimulus-activated nanomicelle as a delivery platform for carmustine - Design, synthesis, and biological evaluation . | INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES , 2024 , 274 . |
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摘要 ：
The outbreak of the novel coronavirus disease 2019 (COVID-19), caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), has caused great harm to all countries worldwide. This disease can be prevented by vaccination and managed using various treatment methods, including injections, oral medications, or aerosol therapies. However, the selection of suitable compounds for the research and development of anti-SARS-CoV-2 drugs is a daunting task because of the vast databases of available compounds. The traditional process of drug research and development is time-consuming, labour-intensive, and costly. The application of chemometrics can significantly expedite drug R&D. This is particularly necessary and important for drug development against pandemic public emergency diseases, such as COVID-19. Through various chemometric techniques, such as quantitative structure-activity relationship (QSAR) modelling, molecular docking, and molecular dynamics (MD) simulations, compounds with inhibitory activity against SARS-CoV-2 can be quickly screened, allowing researchers to focus on the few prioritised candidates. In addition, the ADMET properties of the screened candidate compounds should be further explored to promote the successful discovery of anti-SARS-CoV-2 drugs. In this case, considerable time and economic costs can be saved while minimising the need for extensive animal experiments, in line with the 3R principles. This paper focuses on recent advances in chemometric modelling studies of COVID-19-related inhibitors, highlights current limitations, and outlines potential future directions for development.
关键词 ：
Candidate drugs Candidate drugs hACE2/S protein hACE2/S protein 3CLpro 3CLpro QSAR QSAR COVID-19 COVID-19
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| GB/T 7714 | Wang, Qianqian , Lu, Xinyi , Jia, Runqing et al. Recent advances in chemometric modelling of inhibitors against SARS-CoV-2 [J]. | HELIYON , 2024 , 10 (2) . |
| MLA | Wang, Qianqian et al. "Recent advances in chemometric modelling of inhibitors against SARS-CoV-2" . | HELIYON 10 . 2 (2024) . |
| APA | Wang, Qianqian , Lu, Xinyi , Jia, Runqing , Yan, Xinlong , Wang, Jianhua , Zhao, Lijiao et al. Recent advances in chemometric modelling of inhibitors against SARS-CoV-2 . | HELIYON , 2024 , 10 (2) . |
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摘要 ：
一种叶酸修饰抗耐药低氧激活纳米载体及其制备方法和应用，属于药物载体领域。所述载体由低氧敏感的偶氮苯(AZO)作为连接基团，一端连接具有抗耐药性和疏水性的AGT抑制剂O6‑(3‑氨基)‑苄基鸟嘌呤，另一端连接亲水性的叶酸修饰聚乙二醇(PEG)，通过自组装形成多功能纳米药物载体(FA‑PEG‑AZO‑BG NPs)，用于靶向性递送烷化剂类抗肿瘤药物。
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| GB/T 7714 | 赵丽娇 , 韩凯硕 , 任婷 et al. 一种叶酸修饰抗耐药低氧激活纳米载体及其制备方法和应用 : CN202310833400.X[P]. | 2023-07-07 . |
| MLA | 赵丽娇 et al. "一种叶酸修饰抗耐药低氧激活纳米载体及其制备方法和应用" : CN202310833400.X. | 2023-07-07 . |
| APA | 赵丽娇 , 韩凯硕 , 任婷 , 孙国辉 , 张娜 , 钟儒刚 . 一种叶酸修饰抗耐药低氧激活纳米载体及其制备方法和应用 : CN202310833400.X. | 2023-07-07 . |
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摘要 ：
Objective and designPancreatic cancer is a highly malignant tumor that is well known for its poor prognosis. Based on glycosylation, we performed integrated quantitative N-glycoproteomics to investigate the synergistic anti-tumor effects of aspirin and gemcitabine on pancreatic cancer cells and explore the potential molecular mechanisms of chemotherapy in pancreatic cancer.Methods and resultsTwo pancreatic cancer cell lines (PANC-1 and BxPC-3) were treated with gemcitabine, aspirin, and a combination (gemcitabine + aspirin). We found that the addition of aspirin enhanced the inhibitory effect of gemcitabine on the activity of PANC-1 and BxPC-3 cells. Quantitative N-glycoproteome, proteome, phosphorylation, and transcriptome data were obtained from integrated multi-omics analysis to evaluate the anti-tumor effects of aspirin and gemcitabine on pancreatic cancer cells. Mfuzz analysis of intact N-glycopeptide profiles revealed two consistent trends associated with the addition of aspirin, which showed a strong relationship between N-glycosylation and the synergistic effect of aspirin. Further analysis demonstrated that the dynamic regulation of sialylation and high-mannose glycoforms on ECM-related proteins (LAMP1, LAMP2, ITGA3, etc.) was a significant factor for the ability of aspirin to promote the anti-tumor activity of gemcitabine and the drug resistance of pancreatic cancer cells.ConclusionsIn-depth analysis of N-glycosylation-related processes and pathways in pancreatic cancer cells can provide new insight for future studies regarding pancreatic cancer therapeutic targets and drug resistance mechanisms.
关键词 ：
Multi-omics Multi-omics N-glycosylation N-glycosylation Aspirin Aspirin Glycoproteomics Glycoproteomics Synergistic effect Synergistic effect Gemcitabine Gemcitabine Pancreatic cancer Pancreatic cancer
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| GB/T 7714 | Li, Xiaoyu , Kong, Ran , Hou, Wenhao et al. Integrative proteomics and n-glycoproteomics reveal the synergistic anti-tumor effects of aspirin- and gemcitabine-based chemotherapy on pancreatic cancer cells [J]. | CELLULAR ONCOLOGY , 2023 , 47 (1) : 141-156 . |
| MLA | Li, Xiaoyu et al. "Integrative proteomics and n-glycoproteomics reveal the synergistic anti-tumor effects of aspirin- and gemcitabine-based chemotherapy on pancreatic cancer cells" . | CELLULAR ONCOLOGY 47 . 1 (2023) : 141-156 . |
| APA | Li, Xiaoyu , Kong, Ran , Hou, Wenhao , Cao, Junxia , Zhang, Li , Qian, Xiaohong et al. Integrative proteomics and n-glycoproteomics reveal the synergistic anti-tumor effects of aspirin- and gemcitabine-based chemotherapy on pancreatic cancer cells . | CELLULAR ONCOLOGY , 2023 , 47 (1) , 141-156 . |
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摘要 ：
Fused/non-fused polycyclic aromatic hydrocarbons (FNFPAHs) have a variety of toxic effects on ecosystems and human body, but the acquisition of their toxicity data is greatly limited by the limited resources available. Here, we followed the EU REACH regulation and used Pimephales promelas as a model organism to investigate the quantitative structure-activity relationship (QSAR) between the FNFPAHs and their toxicity for the aquatic environment for the first time. We developed a single QSAR model (SM1) containing five simple and interpretable 2D molecular descrip-tors, which met the validation of OECD QSAR-related principles, and analyzed their mechanistic relationships with toxicity in detail. The model had good degree of fitting and robustness, and had better external prediction performance (MAEtest = 0.4219) than ECOSAR model (MAEtest = 0.5614). To further enhance its prediction accuracy, the three qualified single models (SMs) were used for constructing consensus models (CMs), the best one CM2 (MAEtest = 0.3954) had a significantly higher prediction accuracy for test compounds than SM1, and also outperformed the
关键词 ：
QSAR QSAR Aquatic toxicity prediction Aquatic toxicity prediction Consensus modeling Consensus modeling FNFPAHs FNFPAHs Acute toxicity Acute toxicity
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| GB/T 7714 | Chen, Shuo , Sun, Guohui , Fan, Tengjiao et al. Ecotoxicological QSAR study of fused/non-fused polycyclic aromatic hydrocarbons (FNFPAHs): Assessment and priority ranking of the acute toxicity to Pimephales promelas by QSAR and consensus modeling methods [J]. | SCIENCE OF THE TOTAL ENVIRONMENT , 2023 , 876 . |
| MLA | Chen, Shuo et al. "Ecotoxicological QSAR study of fused/non-fused polycyclic aromatic hydrocarbons (FNFPAHs): Assessment and priority ranking of the acute toxicity to Pimephales promelas by QSAR and consensus modeling methods" . | SCIENCE OF THE TOTAL ENVIRONMENT 876 (2023) . |
| APA | Chen, Shuo , Sun, Guohui , Fan, Tengjiao , Li, Feifan , Xu, Yuancong , Zhang, Na et al. Ecotoxicological QSAR study of fused/non-fused polycyclic aromatic hydrocarbons (FNFPAHs): Assessment and priority ranking of the acute toxicity to Pimephales promelas by QSAR and consensus modeling methods . | SCIENCE OF THE TOTAL ENVIRONMENT , 2023 , 876 . |
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摘要 ：
Glioma is extremely difficult to be completely excised by surgery due to its invasive nature. Thus, chemotherapy still is the mainstay in the treatment of glioma after surgery. However, the natural blood-brain barrier (BBB) greatly restricts the penetration of chemotherapeutic agents into the central nervous system. As a front-line antiglioma agent in clinical, carmustine (BCNU) exerts antitumor effect by inducing DNA damage at the O6 position of guanine. However, the therapeutic effect of BCNU was largely decreased because of the drug resistance mediated by O6-alkylguanine-DNA alkyltransferase (AGT) and insufficient local drug concentrations. To overcome these obstacles, we synthesized a BCNU-loaded hypoxia-responsive nano-micelle with BBB penetrating capacity and AGT inhibitory activity, named as T80-HA-AZO-BG/BCNU NPs. In this nano-system, Tween 80 (T80) serves as a functional coating on the surface of the micelle, promoting transportation across the BBB. Hyaluronic acid (HA) with active tumor-targeting capability was linked with the hydrophobic O6-benzylguanine (BG) analog via a hypoxia-sensitive azo bond. Under hypoxic tumor microenvironment, the azo bond selectively breaks to release O6-BG as AGT inhibitor and BCNU as DNA alkylating agent. The synthesized T80-HA-AZO-BG/ BCNU NPs showed good stability, favorable biocompatibility and hypoxia-responsive drug-releasing ability. T80 modification improved the transportation of the micelle across an in vitro BBB model. Moreover, T80-HA-AZOBG/BCNU NPs exhibited significantly enhanced cytotoxicity against glioma cell lines with high AGT expression compared with traditional combined medication of BCNU plus O6-BG. We expect that the tumor-targeting nano micelle designed for chloroethylnitrosourea will provide new tools for the development of effective glioma therapy.
关键词 ：
Carmustine Carmustine Hypoxia-responsive nano-micelle Hypoxia-responsive nano-micelle O6-alkylguanine-DNA alkyltransferase O6-alkylguanine-DNA alkyltransferase Tumor targeting Tumor targeting Glioma chemotherapy Glioma chemotherapy
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| GB/T 7714 | Li, Duo , Ren, Ting , Wang, Xiaoli et al. Development and in vitro evaluation of carmustine delivery platform: A hypoxia-sensitive anti-drug resistant nanomicelle with BBB penetrating ability [J]. | BIOMEDICINE & PHARMACOTHERAPY , 2023 , 167 . |
| MLA | Li, Duo et al. "Development and in vitro evaluation of carmustine delivery platform: A hypoxia-sensitive anti-drug resistant nanomicelle with BBB penetrating ability" . | BIOMEDICINE & PHARMACOTHERAPY 167 (2023) . |
| APA | Li, Duo , Ren, Ting , Wang, Xiaoli , Xiao, Zhixuan , Sun, Guohui , Zhang, Na et al. Development and in vitro evaluation of carmustine delivery platform: A hypoxia-sensitive anti-drug resistant nanomicelle with BBB penetrating ability . | BIOMEDICINE & PHARMACOTHERAPY , 2023 , 167 . |
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摘要 ：
O-6-methylguanine-DNA methyltransferase (MGMT) constitutes an important cellular mechanism for repairing potentially cytotoxic DNA damage induced by guanine O-6-alkylating agents and can render cells highly resistant to certain cancer chemotherapeutic drugs. A wide variety of potential MGMT inactivators have been designed and synthesized for the purpose of overcoming MGMT-mediated tumor resistance. We determined the inactivation potency of these compounds against human recombinant MGMT using [H-3]-methylated-DNA-based MGMT inactivation assays and calculated the IC50 values. Using the results of 370 compounds, we performed quantitative structure-activity relationship (QSAR) modeling to identify the correlation between the chemical structure and MGMT-inactivating ability. Modeling was based on subdividing the sorted pIC(50) values or on chemical structures or was random. A total of nine molecular descriptors were presented in the model equation, in which the mechanistic interpretation indicated that the status of nitrogen atoms, aliphatic primary amino groups, the presence of O-S at topological distance 3, the presence of Al-O-Ar/Ar-O-Ar/R..O..R/R-O-C=X, the ionization potential and hydrogen bond donors are the main factors responsible for inactivation ability. The final model was of high internal robustness, goodness of fit and prediction ability (R-pr(2) = 0.7474, Q(Fn)(2) = 0.7375-0.7437, CCCpr = 0.8530). After the best splitting model was decided, we established the full model based on the entire set of compounds using the same descriptor combination. We also used a similarity-based read-across technique to further improve the external predictive ability of the model (R-pr(2) = 0.7528, Q(Fn)(2) = 0.7387-0.7449, CCCpr = 0.8560). The prediction quality of 66 true external compounds was checked using the "Prediction Reliability Indicator" tool. In summary, we defined key structural features associated with MGMT inactivation, thus allowing for the design of MGMT inactivators that might improve clinical outcomes in cancer treatment.
关键词 ：
MGMT activity determination MGMT activity determination pseudosubstrates pseudosubstrates MGMT MGMT read-across read-across inactivating agents inactivating agents methyltransferase assay methyltransferase assay QSAR QSAR
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| GB/T 7714 | Sun, Guohui , Bai, Peiying , Fan, Tengjiao et al. QSAR and Chemical Read-Across Analysis of 370 Potential MGMT Inactivators to Identify the Structural Features Influencing Inactivation Potency [J]. | PHARMACEUTICS , 2023 , 15 (8) . |
| MLA | Sun, Guohui et al. "QSAR and Chemical Read-Across Analysis of 370 Potential MGMT Inactivators to Identify the Structural Features Influencing Inactivation Potency" . | PHARMACEUTICS 15 . 8 (2023) . |
| APA | Sun, Guohui , Bai, Peiying , Fan, Tengjiao , Zhao, Lijiao , Zhong, Rugang , Mcelhinney, R. Stanley et al. QSAR and Chemical Read-Across Analysis of 370 Potential MGMT Inactivators to Identify the Structural Features Influencing Inactivation Potency . | PHARMACEUTICS , 2023 , 15 (8) . |
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摘要 ：
本发明公开了一种基于2D分子描述符的PAHs致癌性预测方法及预测模型。本发明根据OECD原则，基于简单的2D分子描述符，进行了化学计量学QSAR建模以预测PAHs对啮齿动物的致癌性。使用多个统计验证标准建立和验证了六个针对雌性大鼠、雄性大鼠、雌性小鼠、雄性小鼠以及大鼠和小鼠的PAHs致癌性的QSAR模型。机制分析清楚地表明了描述符与致癌性的相关性，不同模型中同时存在的一些描述符表明可能存在类似的作用机制。此外，本发明还建立了两个iQCCR模型，用于填充种间数据空白。本发明利用QSAR模型和iQCCR模型应用于数百种未经测试的PAHs的致癌性预测，对每个分子的预测质量进行了评估，可以根据PAHs的致癌效力筛选出优先级化合物，因此对于监管框架下的风险评估具有重要意义。
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| GB/T 7714 | 孙国辉 , 李非凡 , 陈硕 et al. 一种基于2D分子描述符的PAHs致癌性预测方法及预测模型 : CN202210115726.4[P]. | 2022-02-07 . |
| MLA | 孙国辉 et al. "一种基于2D分子描述符的PAHs致癌性预测方法及预测模型" : CN202210115726.4. | 2022-02-07 . |
| APA | 孙国辉 , 李非凡 , 陈硕 , 赵丽娇 , 钟儒刚 . 一种基于2D分子描述符的PAHs致癌性预测方法及预测模型 : CN202210115726.4. | 2022-02-07 . |
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摘要 ：
氯乙基亚硝基脲(CENUs)是临床上重要的抗肿瘤药物,该类药物通过诱导形成DNA股间交联(dG-dC交联)发挥抗肿瘤作用.但O6-烷基鸟嘌呤-DNA烷基转移酶(O6-alkylguanine-DNA alkyltransferase,AGT)介导的细胞耐药性及明显的毒副作用降低了其抗癌效果.合成了一种肿瘤靶向性多功能亚硝基脲,该化合物由具有低氧选择活性的偶氮苯衍生物、能够抑制AGT活性的O6-苄基鸟嘌呤衍生物和氯乙基亚硝基脲3部分组成.该化合物能够特异性地在低氧肿瘤区域被还原,释放AGT抑制剂和氯乙基亚硝基脲,从而发挥靶向抗肿瘤作用.多功能亚硝基脲及其各中间产物的化学结构经高分辨质谱、1HNMR、13CNMR及IR数据确证.通过CCK-8法评价了上述化合物对人脑神经胶质瘤SF763细胞的增殖抑制活性;并用荧光成像法评价了该化合物对SF763细胞的促凋亡活性.结果表明,与临床一线亚硝基脲类抗肿瘤药物尼莫司汀相比,多功能亚硝基脲能够更有效地抑制肿瘤细胞增殖、促进肿瘤细胞凋亡,并具有明显的低氧靶向性.
关键词 ：
氯乙基亚硝基脲 氯乙基亚硝基脲 肿瘤靶向性 肿瘤靶向性 耐药 耐药 化疗药物 化疗药物 肿瘤低氧 肿瘤低氧
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| GB/T 7714 | 刘琪 , 王娇娇 , 赵丽娇 et al. 肿瘤靶向性多功能亚硝基脲的合成及抗肿瘤活性评价 [J]. | 化学试剂 , 2021 , 43 (6) : 775-782 . |
| MLA | 刘琪 et al. "肿瘤靶向性多功能亚硝基脲的合成及抗肿瘤活性评价" . | 化学试剂 43 . 6 (2021) : 775-782 . |
| APA | 刘琪 , 王娇娇 , 赵丽娇 , 孙国辉 , 任婷 , 张娜 et al. 肿瘤靶向性多功能亚硝基脲的合成及抗肿瘤活性评价 . | 化学试剂 , 2021 , 43 (6) , 775-782 . |
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摘要 ：
三维细胞培养近年来正被逐渐广泛地应用于抗肿瘤药物筛选,与传统二维细胞培养相比,三维细胞培养模型中的细胞形态、结构和功能与实体瘤更加接近,有利于模拟肿瘤微环境,从而提高药物筛选的准确度.以壳聚糖和透明质酸为原料制备了一种三维多孔支架,并使用该支架构建了人脑胶质瘤SF763细胞的三维肿瘤模型.在此基础上,使用该三维肿瘤球和普通二维细胞评价了尼莫司汀(ACNU)与替拉扎明(TPZ)的体外抗肿瘤活性;并探讨了在常氧和低氧条件下两种药物的活性差异.结果表明,不论在常氧还是低氧条件下,经ACNU处理的三维细胞均比二维细胞表现出更强的耐药性,这说明三维细胞在抗癌药物耐药性评价中具有更高的灵敏性.对于肿瘤低氧敏感药物TPZ,其对三维细胞的毒性与低氧条件下二维细胞的毒性接近,且显著高于在常氧条件下对二维细胞的毒性,这说明三维肿瘤球模拟了肿瘤组织的低氧微环境,使TPZ发生低氧启动从而发挥了抗肿瘤活性.三维细胞培养可作为抗肿瘤药物体外活性评价的有效模型,为抗肿瘤药物筛选提供了更加可靠的方法.
关键词 ：
壳聚糖-透明质酸支架 壳聚糖-透明质酸支架 低氧靶向抗癌药物 低氧靶向抗癌药物 耐药性 耐药性 三维细胞培养 三维细胞培养
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| GB/T 7714 | 李君 , 刘琪 , 赵丽娇 et al. 壳聚糖-透明质酸支架用于低氧靶向性抗癌药物筛选的研究 [J]. | 化学试剂 , 2021 , 43 (6) : 767-774 . |
| MLA | 李君 et al. "壳聚糖-透明质酸支架用于低氧靶向性抗癌药物筛选的研究" . | 化学试剂 43 . 6 (2021) : 767-774 . |
| APA | 李君 , 刘琪 , 赵丽娇 , 孙国辉 , 张娜 , 任婷 et al. 壳聚糖-透明质酸支架用于低氧靶向性抗癌药物筛选的研究 . | 化学试剂 , 2021 , 43 (6) , 767-774 . |
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