采用ADMET Predictor预测化合物毒性的应用文章汇总 （2016-2020）
导 读
凡默谷技术部精取了2016-2020年10月, 采用ADMET Predictor预测化合物毒性的应用文章28篇。
其中编号1-8的文章是2019年8月-2020年10月新增的文章。
希望对您的业务或专业学习有所帮助。内容如下：
1. 通过LCMS和QSAR技术对醋酸甲羟孕酮注射用混悬液（150 mg / ml）进行强降解研究
Forced degradation studies of medroxyprogesterone acetate injectable suspensions (150 mg/ml) with implementation of HPLC, mass spectrometry, and QSAR techniques
Jenkins D, Harmon CL, Jia X, Kesselring A, Hatcher D, Grayson K, Ayres J. Journal of Pharmaceutical and Biomedical Analysis. Volume 187, 5 August 2020, 113352.IF=3.209
ADMET Predictor 的作用：预测注射剂中杂质和降解产物的毒性，如基因毒性等
2. 新型4-氧代喹啉核糖核苷衍生物作为HIV-1逆转录酶抑制剂:设计，合成，体外和计算机模拟研究
Design, synthesis, in vitro and in silico studies of novel 4-oxoquinoline ribonucleoside derivatives as HIV-1 reverse transcriptase inhibitors
Forezi LDSM, Ribeiro MMJ, Marttorelli A, Abrantes JL, Rodrigues CR, Castro HC, Souza TML, Boechat FCS, Souza AMT. European Journal of Medicinal Chemistry.Volume 194, 15 May 2020. IF=5.572
ADMET Predictor 的作用：预测化合物的ADMET性质
3. 使用UHPLC-Orbitrap质谱仪评估人体外肝微粒体中E-和Z-古格甾酮及其代谢产物的反应性质
In vitro evaluation of reactive nature of E- and Z-guggulsterones and their metabolites in human liver microsomes using UHPLC-Orbitrap mass spectrometer
Balhara A, Ladumor MK, Singh DK, Praneetha P, Preethi J, Pokharkar S, Deshpande AY, Giri S, Singh S. Journal of Pharmaceutical and Biomedical Analysis. Volume 186, 15 July 2020. IF=3.209
ADMET Predictor 的作用：预测化合物的毒性
4. 牙科麻醉药对去甲肾上腺素和肾上腺素的强降解研究：开发稳定性指示的HPLC方法和计算机预测方法进行毒性评估
Forced degradation studies of norepinephrine and epinephrine from dental anesthetics: Development of stability-indicating HPLC method and in silico toxicity evaluation
Abreu LCL, Abrahim-Vieira BA, Souza AMT, Pinto EC, Goncalves LM, Simon A, Viana GM, Rodrigues CR, Sousa VP, Cabral LM. Biomed Chromatogr. Volume34, Issue7. July 2020. IF=1.728
ADMET Predictor 的作用：预测化合物的毒性, 如肝毒性，致突变，致癌等毒性
5. 一系列新颖的氯化质体醌类似物：抗癌活性的设计，合成和评估
A novel series of chlorinated plastoquinone analogs: Design, synthesis, and evaluation of anticancer activity
Bayrak N, Yildirim H, Yildiz M, Radwan MO, Otsuka M, Fujita M, Ciftci HI, Tuyun AF.Chem Biol Drug Des. 2020 Mar;95(3):343-354. IF=2.548
ADMET Predictor 的作用：预测化合物的ADMET性质
6. 使用斑马鱼胚胎对中草药的毒性评估：系统评价
Toxicity Assessment of Herbal Medicine Using Zebrafish Embryos: A Systematic Review
Jayasinghe CD, Jayawardena UA. Evid Based Complement Alternat Med. 2019.IF=1.813
ADMET Predictor 的作用：预测化合物的毒性
7. 结合HILIC，计算机毒理学和分子对接的综合方法估算尼扎替丁在胃中的硝化稳定性和药品的毒性
Estimation of nizatidine gastric nitrosatability and product toxicity via an integrated approach combining HILIC, in silico toxicology, and molecular docking
El-Shaheny R, Radwan MO, Yamada K, El-Maghrabey M. J Food Drug Analysis.Volume 27, Issue 4, October 2019, Pages 915-925. IF=4.727
ADMET Predictor 的作用：预测化合物的毒性
8. 通过小分子编辑组蛋白H3翻译后的修饰，变构调节14-3-3ζ蛋白
Allosteric regulation of protein 14-3-3ζ scaffold by small-molecule editing modulates histone H3 post-translational modifications
Yan-Jun Wan, Li-Xi Liao, Yang Liu, Heng Yang, Xiao-Min Song, Li-Chao Wang, Xiao-Wen Zhang, Yi Qian, Dan Liu, Xiao-Meng Shi, Li-Wen Han, Qing Xia, Ke-Chun Liu, Zhi-Yong Du, Yong Jiang, Ming-Bo Zhao, Ke-Wu Zeng, Peng-Fei Tu.Theranostics 2020, Vol. 10, Issue 2. IF=8.579
ADMET Predictor 的作用：预测化合物的血脑屏障透过率BBB和肝毒性
9. 抗逆转录病毒药物夫沙那韦及降解产物的稳定性行为：通过LC-HRMS，LC-MSn，LC-NMR和NMR进行化合物的表征，并用计算机预测它们的ADMET性质
Stability behaviour of antiretroviral drugs and their combinations. 10: LC-HRMS, LC-MSn, LC-NMR and NMR characterization of fosamprenavir degradation products and in silico determination of their ADMET properties.
Singh DK, Sahu A, Wani AA, Bharatam PV, Kotimoole CN, Batkulwar KB, Deshpande AY, Giri S, Singh S. Eur J Pharm Biopharm. Jun 19, 2019. IF=4.604
ADMET Predictor 的作用：预测化合物及降解产物的ADMET性质
10. 长春碱代谢产物研究：与微管蛋白的结和Nausea-Associated 受体的激活
Metabolites of Vinca Alkaloid Vinblastine: Tubulin Binding and Activation of Nausea-Associated Receptors.
Chagas CM, Alisaraie L. ACS Omega. Jun 4, 2019. IF=2.87
ADMET Predictor 的作用：预测长春碱代谢产物的ADMET性质
11. 研究双酚类化合物与血浆蛋白之间的相互作用机理：通过仿生液相色谱，分子对接模拟和计算机模拟预测得到的洞见
Scrutinizing the interactions between bisphenol analogues and plasma proteins: Insights from biomimetic liquid chromatography, molecular docking simulations and in silico predictions.
Grumetto L, Barbato F, Russo G. Environ Toxicol Pharmacol. May 1, 2019.IF=3.292
ADMET Predictor 的作用：双酚类化合物的毒性、血浆蛋白结合率、全血-血浆浓度比、分布容积Vd等
12. 基于机器学习的hERG心脏毒性预测分类模型
hERG Liability Classification Models Using Machine Learning Techniques.
Kumar KLS, Praba SK, Kristam R. Computational Toxicology. Apr 20, 2019.CiteScore=2.5
ADMET Predictor 的作用：比较了不同软件预测hERG心脏毒性的性能
13. 通过对黄酮类化合物进行3D-QSAR, 对接, ADME/Tox研究，揭示了其抗癌活性时通过抑制Tankyrase起作用的
3D-QSAR, Docking, ADME/Tox studies on Flavone analogs reveal anticancer activity through Tankyrase inhibition.
Alam S, Khan F. Sci Rep. Apr 1, 2019. IF=3.998
ADMET Predictor 的作用：预测化合物的ADMET性质
14. 通过HPLC-Q-TOF / MS / MS对Riociguat利奥西呱的代谢过程进行体内和体外研究，并用ADMET Predictor对代谢物进行评价
In vitro and in vivo investigation of metabolic fate of riociguat by HPLC-Q-TOF/MS/MS and in silico evaluation of the metabolites by ADMET Predictor TM.
Shristy S. Tiwari, Balasaheb B. Chavan, Bhoopendra S. Kushwah, Naga Veera Yerra, M. V. N. Kumar Talluri. Journal of Pharmaceutical and Biomedical Analysis, Volume 164, 5 February 2019. IF=3.209
ADMET Predictor 的作用：预测化合物及代谢产物的毒性
15. 新抗结核克林沙星-唑偶联药物的设计，合成，生物活性评价，构效关系和毒性评价
Design, synthesis, biological evaluation, structure-activity relationship, and toxicity of clinafloxacin-azole conjugates as novel antitubercular agents.
Liu J, Ren Z, Fan L, Wei J, Tang X, Xu X, Yang D. Bioorg Med Chem. Jan 1, 2019.IF=2.572
ADMET Predictor 的作用: 预测化合物的毒性
16. 巴西无刺蜂胶和地蜂胶：有望成为具有生物活性的化合物
Brazilian stingless bee propolis and geopropolis: promising sources of biologically active compounds.
Lavinas FC, Macedo EHBC, Sá GBL, Amaral ACF, Silva JRA, Azevedo MMB, Carneiro CS, Rodrigues IA. Rev Bras Farmacogn. Dec 19, 2018. IF=1.407
ADMET Predictor 的作用: 预测化合物的毒性
17. 针对胶质母细胞瘤细胞的新型1,4-二取代-1,2,3-三唑衍生物：设计，合成，结构表征和体外评价
Design, synthesis, structural characterization and in vitro evaluation of new 1,4-disubstituted-1,2,3-triazole derivatives against glioblastoma cells.
da Silva VD, de Faria BM, Colombo E, Ascari L, Freitas GPA, Flores LS, Cordeiro Y, Romão L. Bioorg Chem. Oct 11, 2018. IF=4.831
ADMET Predictor 的作用: 预测化合物的ADMET性质
18. 研究孟鲁司特钠及其市售制剂在氧化和加速测试条件下的降解行为，并使用ADMET Predictor预测其降解产物的理化和ADMET性质
Study of degradation behaviour of montelukast sodium and its marketed formulation in oxidative and accelerated test conditions and prediction of physicochemical and ADMET properties of its degradation products using ADMET Predictor™.
Tiwari SK, Singh DK, Ladumor MK, Chakraborti AK, Singh S. J Pharm Biomed Anal.2018 Sep 5; 158:106-118. IF=3.209
ADMET Predictor 的作用：预测降解产物的ADMET性质
19. 阿利吉仑溶液剂的强降解产物的表征，并预测它们的理化和ADMET性质
Characterization of solution stress degradation products of aliskiren and prediction of their physicochemical and ADMET properties.
Kushwah BS, Gupta J, Singh DK, Kurmi M, Sahu A, Singh S. Eur J Pharm Sci. 2018 May 22;121:139-154. IF=3.616
ADMET Predictor 的作用：预测降解产物的ADMET性质
20. 通过基于结构的虚拟筛选，ADMET, 量子力学和通过脱靶分析的临床验证，鉴定用于抗癫痫候选药的化学结构上多样化GABAA激动剂
Identification of chemically diverse GABAA agonists as potential anti-epileptic agents using structure-guided virtual screening, ADMET, quantum mechanics and clinical validation through off-target analysis.
Mehta P, Srivastava S, Sharma M, Singh I, Malik R. Int J Biol Macromol. 2018 Nov; 119:1113-1128. IF=5.162
ADMET Predictor 的作用：预测化合物的毒性
21. 罗氟司特降解产物的鉴定和表征，并通过计算机预测降解产物的ADMET
Identification, characterization and in silico ADMET prediction of Roflumilast degradation products.
Pinheiroa MS, Viana GM, de A B, Vieira A, Mendonc A, de Souza T, Rodrigues CR, Marins RCEE, Cabral LM, de Sousa VP. J Pharm Biomed Anal. Feb 12, 2017.IF=3.209
ADMET Predictor 的作用：预测降解产物的肝毒性，吸收、代谢等性质
22. 通过高通量虚拟筛选和计算机ADMET预测分析，快速有效地鉴定抗HIV的潜在的PAP248-286聚集抑制剂
High throughput virtual screening and in silico ADMET analysis for rapid and efficient identification of potential PAP248-286 aggregation inhibitors as anti-HIV agents.
Malik R, Bunkar D, Choudhary BS, Srivastava S, Mehta P, Sharma M. J Mol Struct.Oct 15, 2016. IF=2.463
ADMET Predictor 的作用：预测化合物的心脏毒性、致癌、致突变等毒性
23. 通过高通量虚拟筛选和量子力学的方法开发丙咪嗪类似物，以此作抗利什曼原虫的硫磷还原酶先导化合物
High-throughput virtual screening and quantum mechanics approach to develop imipramine analogues as leads against trypanothione reductase of leishmania.
Pandey RK, Verma PRP, Sharma D, Bhatt TK, Sundar S, Prajapati VK. Biomed Pharmacother. Oct 1, 2016. IF=4.545
ADMET Predictor的作用：预测化合物的心脏、肝脏不良反应等毒性
24. 基于1H-噻吩并[3,4-d]咪唑-4-羧酰胺骨架的新型PARP-1抑制剂的设计，合成和生物活性评价
Design, Synthesis, and Biological Evaluation of Novel PARP-1 Inhibitors Based on a 1H-Thieno[3,4-d] Imidazole-4-Carboxamide Scaffold.
Wang L, Liu F, Jiang N, Zhou W, Zhou X, Zheng Z. Molecules. Jun 13, 2016.IF=3.267
ADMET Predictor的作用：预测化合物的ADMET性质
25. 通过基于结构的虚拟筛选和分子动力学模拟，探索非来福定Febrifugine类似物对疟原虫的双重抑制作用
Exploring dual inhibitory role of febrifugine analogues against Plasmodium utilizing structure-based virtual screening and molecular dynamic simulation.
Pandey RK, Narula A, Naskar M, Srivastava S, Verma PRP, Malik R, Shah P, Prajapati VK. J Biomol Struct Dyn. Apr 18, 2016. IF=3.31
ADMET Predictor的作用：预测化合物的毒性
26. Febrifugine类似物作为利什曼原虫锥虫硫磷还原酶抑制剂的研究：通过分子对接进行结合能分析，ADMET和分子动力学模拟
Febrifugine analogues as Leishmania donovani trypanothione reductase inhibitors: binding energy analysis assisted by molecular docking, ADMET and molecular dynamics simulation.
Pandey RK, Kumbhar BV, Srivastava S, Malik R, Sundar S, Kunwar A, Prajapati VK. J Biomol Struct Dyn. Apr 4, 2016. IF=3.31
ADMET Predictor的作用：预测化合物的ADMET性质
27. 3、5-二硝基苄基硫烷基-1、3、4-恶二唑和噻二唑作为选择性抗结核小分子的开发，用于抗复制型和非复制型的结核分枝杆菌
Development of 3 , 5-Dinitrobenzylsulfanyl-1, 3, 4-Oxadiazoles and Thiadiazoles as Selective Antitubercular Agents Active Against Replicating and Nonreplicating Mycobacterium tuberculosis.
Karabanovich G, Zemanová J, Smutný T, Székely R, Šarkan M, Centárová I, Vocat A, Pávková I, Conka P, Nemecek J, Stolaríková J, Vejsová M, Vavrova K, Klimešová V, Hrabalek A, Pavek P, Cole ST, Mikušová K, Roh J. J Med Chem. Mar 24, 2016.IF=6.205
ADMET Predictor的作用：预测化合物的毒性
28. 阿魏酸-咔唑杂化化合物，作为多功能抗阿尔茨海默病的药物：联合了胆碱酯酶抑制，抗氧化剂和神经保护的作用
Ferulic acid-carbazole hybrid compounds: combination of cholinesterase inhibition, antioxidant and neuroprotection as multifunctional anti-Alzheimer agents.
Fang L, Chen M, Liu Z, Fang X, Gou S, Chen L. Bioorg Med Chem Lett. Feb 15, 2016. IF=2.572
ADMET Predictor的作用：预测化合物的ADMET性质