采用ADMET Predictor預測化合物毒性的應用文章匯總 （2016-2020）

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凡默谷技術部精取了2016-2020年10月, 采用ADMET Predictor預測化合物毒性的應用文章28篇。

其中編號1-8的文章是2019年8月-2020年10月新增的文章。

希望對您的業務或專業學習有所幫助。內容如下：

1.  通過LCMS和QSAR技術對醋酸甲羥孕酮注射用混懸液（150 mg / ml）進行強降解研究

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：預測注射劑中雜質和降解產物的毒性，如基因毒性等

2.  新型4-氧代喹啉核糖核苷衍生物作為HIV-1逆轉錄酶抑制劑:設計，合成，體外和計算機模擬研究

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：預測化合物的ADMET性質

3.   使用UHPLC-Orbitrap質譜儀評估人體外肝微粒體中E-和Z-古格甾酮及其代謝產物的反應性質

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：預測化合物的毒性

4.   牙科麻醉藥對去甲腎上腺素和腎上腺素的強降解研究：開發穩定性指示的HPLC方法和計算機預測方法進行毒性評估

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：預測化合物的毒性, 如肝毒性，致突變，致癌等毒性

5.  一系列新穎的氯化質體醌類似物：抗癌活性的設計，合成和評估

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：預測化合物的ADMET性質

6.   使用斑馬魚胚胎對中草藥的毒性評估：系統評價

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：預測化合物的毒性

7.   結合HILIC，計算機毒理學和分子對接的綜合方法估算尼扎替丁在胃中的硝化穩定性和藥品的毒性

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：預測化合物的毒性

8.   通過小分子編輯組蛋白H3翻譯后的修飾，變構調節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：預測化合物的血腦屏障透過率BBB和肝毒性

9.   抗逆轉錄病毒藥物夫沙那韋及降解產物的穩定性行為：通過LC-HRMS，LC-MSn，LC-NMR和NMR進行化合物的表征，并用計算機預測它們的ADMET性質

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：預測化合物及降解產物的ADMET性質

10.  長春堿代謝產物研究：與微管蛋白的結和Nausea-Associated 受體的激活

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：預測長春堿代謝產物的ADMET性質

11.   研究雙酚類化合物與血漿蛋白之間的相互作用機理：通過仿生液相色譜，分子對接模擬和計算機模擬預測得到的洞見

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：雙酚類化合物的毒性、血漿蛋白結合率、全血-血漿濃度比、分布容積Vd等

12.  基于機器學習的hERG心臟毒性預測分類模型

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：比較了不同軟件預測hERG心臟毒性的性能

13.  通過對黃酮類化合物進行3D-QSAR, 對接, ADME/Tox研究，揭示了其抗癌活性時通過抑制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：預測化合物的ADMET性質

14.  通過HPLC-Q-TOF / MS / MS對Riociguat利奧西呱的代謝過程進行體內和體外研究，并用ADMET Predictor對代謝物進行評價

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：預測化合物及代謝產物的毒性

15.   新抗結核克林沙星-唑偶聯藥物的設計，合成，生物活性評價，構效關系和毒性評價

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: 預測化合物的毒性

16.   巴西無刺蜂膠和地蜂膠：有望成為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: 預測化合物的毒性

17.   針對膠質母細胞瘤細胞的新型1,4-二取代-1,2,3-三唑衍生物：設計，合成，結構表征和體外評價

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, Rom?o L. Bioorg Chem. Oct 11, 2018. IF=4.831

ADMET Predictor 的作用: 預測化合物的ADMET性質

18.   研究孟魯司特鈉及其市售制劑在氧化和加速測試條件下的降解行為，并使用ADMET Predictor預測其降解產物的理化和ADMET性質

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：預測降解產物的ADMET性質

19.   阿利吉侖溶液劑的強降解產物的表征，并預測它們的理化和ADMET性質

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：預測降解產物的ADMET性質

20.  通過基于結構的虛擬篩選，ADMET, 量子力學和通過脫靶分析的臨床驗證，鑒定用于抗癲癇候選藥的化學結構上多樣化GABAA激動劑

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：預測化合物的毒性

21.  羅氟司特降解產物的鑒定和表征，并通過計算機預測降解產物的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：預測降解產物的肝毒性，吸收、代謝等性質

22.  通過高通量虛擬篩選和計算機ADMET預測分析，快速有效地鑒定抗HIV的潛在的PAP248-286聚集抑制劑

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：預測化合物的心臟毒性、致癌、致突變等毒性

23. 通過高通量虛擬篩選和量子力學的方法開發丙咪嗪類似物，以此作抗利什曼原蟲的硫磷還原酶先導化合物

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：預測化合物的心臟、肝臟不良反應等毒性

24.   基于1H-噻吩并[3,4-d]咪唑-4-羧酰胺骨架的新型PARP-1抑制劑的設計，合成和生物活性評價

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：預測化合物的ADMET性質

25.  通過基于結構的虛擬篩選和分子動力學模擬，探索非來福定Febrifugine類似物對瘧原蟲的雙重抑制作用

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：預測化合物的毒性

26.  Febrifugine類似物作為利什曼原蟲錐蟲硫磷還原酶抑制劑的研究：通過分子對接進行結合能分析，ADMET和分子動力學模擬

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：預測化合物的ADMET性質

27.  3、5-二硝基芐基硫烷基-1、3、4-惡二唑和噻二唑作為選擇性抗結核小分子的開發，用于抗復制型和非復制型的結核分枝桿菌

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, Smutny T, Székely R, ?arkan M, Centárová I, Vocat A, Pávková I, Conka P, Nemecek J, Stolaríková J, Vejsová M, Vavrova K, Klime?ová V, Hrabalek A, Pavek P, Cole ST, Miku?ová K, Roh J. J Med Chem. Mar 24, 2016.IF=6.205

ADMET Predictor的作用：預測化合物的毒性

28.  阿魏酸-咔唑雜化化合物，作為多功能抗阿爾茨海默病的藥物：聯合了膽堿酯酶抑制，抗氧化劑和神經保護的作用

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：預測化合物的ADMET性質

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