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凡默谷技術(shù)部精取了2016-2020年10月, 采用ADMET Predictor預(yù)測(cè)化合物毒性的應(yīng)用文章28篇。

其中編號(hào)1-8的文章是2019年8月-2020年10月新增的文章。

希望對(duì)您的業(yè)務(wù)或?qū)I(yè)學(xué)習(xí)有所幫助。內(nèi)容如下：

1.  通過(guò)LCMS和QSAR技術(shù)對(duì)醋酸甲羥孕酮注射用混懸液（150 mg / ml）進(jìn)行強(qiáng)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(yù)測(cè)注射劑中雜質(zhì)和降解產(chǎn)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(zhuǎn)錄酶抑制劑:設(shè)計(jì)，合成，體外和計(jì)算機(jī)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(yù)測(cè)化合物的ADMET性質(zhì)

3.   使用UHPLC-Orbitrap質(zhì)譜儀評(píng)估人體外肝微粒體中E-和Z-古格甾酮及其代謝產(chǎn)物的反應(yīng)性質(zhì)

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(yù)測(cè)化合物的毒性

4.   牙科麻醉藥對(duì)去甲腎上腺素和腎上腺素的強(qiáng)降解研究：開(kāi)發(fā)穩(wěn)定性指示的HPLC方法和計(jì)算機(jī)預(yù)測(cè)方法進(jìn)行毒性評(píng)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(yù)測(cè)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(zhì)體醌類似物：抗癌活性的設(shè)計(jì)，合成和評(píng)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(yù)測(cè)化合物的ADMET性質(zhì)

6.   使用斑馬魚(yú)胚胎對(duì)中草藥的毒性評(píng)估：系統(tǒng)評(píng)價(jià)

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(yù)測(cè)化合物的毒性

7.   結(jié)合HILIC，計(jì)算機(jī)毒理學(xué)和分子對(duì)接的綜合方法估算尼扎替丁在胃中的硝化穩(wěn)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(yù)測(cè)化合物的毒性

8.   通過(guò)小分子編輯組蛋白H3翻譯后的修飾，變構(gòu)調(diào)節(jié)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(yù)測(cè)化合物的血腦屏障透過(guò)率BBB和肝毒性

9.   抗逆轉(zhuǎn)錄病毒藥物夫沙那韋及降解產(chǎn)物的穩(wěn)定性行為：通過(guò)LC-HRMS，LC-MSn，LC-NMR和NMR進(jìn)行化合物的表征，并用計(jì)算機(jī)預(yù)測(cè)它們的ADMET性質(zhì)

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(yù)測(cè)化合物及降解產(chǎn)物的ADMET性質(zhì)

10.  長(zhǎng)春堿代謝產(chǎn)物研究：與微管蛋白的結(jié)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(yù)測(cè)長(zhǎng)春堿代謝產(chǎn)物的ADMET性質(zhì)

11.   研究雙酚類化合物與血漿蛋白之間的相互作用機(jī)理：通過(guò)仿生液相色譜，分子對(duì)接模擬和計(jì)算機(jī)模擬預(yù)測(cè)得到的洞見(jiàn)

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(jié)合率、全血-血漿濃度比、分布容積Vd等

12.  基于機(jī)器學(xué)習(xí)的hERG心臟毒性預(yù)測(cè)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(yù)測(cè)hERG心臟毒性的性能

13.  通過(guò)對(duì)黃酮類化合物進(jìn)行3D-QSAR, 對(duì)接, ADME/Tox研究，揭示了其抗癌活性時(shí)通過(guò)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(yù)測(cè)化合物的ADMET性質(zhì)

14.  通過(guò)HPLC-Q-TOF / MS / MS對(duì)Riociguat利奧西呱的代謝過(guò)程進(jìn)行體內(nèi)和體外研究，并用ADMET Predictor對(duì)代謝物進(jìn)行評(píng)價(jià)

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(yù)測(cè)化合物及代謝產(chǎn)物的毒性

15.   新抗結(jié)核克林沙星-唑偶聯(lián)藥物的設(shè)計(jì)，合成，生物活性評(píng)價(jià)，構(gòu)效關(guān)系和毒性評(píng)價(jià)

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(yù)測(cè)化合物的毒性

16.   巴西無(wú)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(yù)測(cè)化合物的毒性

17.   針對(duì)膠質(zhì)母細(xì)胞瘤細(xì)胞的新型1,4-二取代-1,2,3-三唑衍生物：設(shè)計(jì)，合成，結(jié)構(gòu)表征和體外評(píng)價(jià)

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(yù)測(cè)化合物的ADMET性質(zhì)

18.   研究孟魯司特鈉及其市售制劑在氧化和加速測(cè)試條件下的降解行為，并使用ADMET Predictor預(yù)測(cè)其降解產(chǎn)物的理化和ADMET性質(zhì)

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(yù)測(cè)降解產(chǎn)物的ADMET性質(zhì)

19.   阿利吉侖溶液劑的強(qiáng)降解產(chǎn)物的表征，并預(yù)測(cè)它們的理化和ADMET性質(zhì)

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(yù)測(cè)降解產(chǎn)物的ADMET性質(zhì)

20.  通過(guò)基于結(jié)構(gòu)的虛擬篩選，ADMET, 量子力學(xué)和通過(guò)脫靶分析的臨床驗(yàn)證，鑒定用于抗癲癇候選藥的化學(xué)結(jié)構(gòu)上多樣化GABAA激動(dòng)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(yù)測(cè)化合物的毒性

21.  羅氟司特降解產(chǎn)物的鑒定和表征，并通過(guò)計(jì)算機(jī)預(yù)測(cè)降解產(chǎn)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(yù)測(cè)降解產(chǎn)物的肝毒性，吸收、代謝等性質(zhì)

22.  通過(guò)高通量虛擬篩選和計(jì)算機(jī)ADMET預(yù)測(cè)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(yù)測(cè)化合物的心臟毒性、致癌、致突變等毒性

23. 通過(guò)高通量虛擬篩選和量子力學(xué)的方法開(kāi)發(fā)丙咪嗪類似物，以此作抗利什曼原蟲(chóng)的硫磷還原酶先導(dǎo)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(yù)測(cè)化合物的心臟、肝臟不良反應(yīng)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(shè)計(jì)，合成和生物活性評(píng)價(jià)

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(yù)測(cè)化合物的ADMET性質(zhì)

25.  通過(guò)基于結(jié)構(gòu)的虛擬篩選和分子動(dòng)力學(xué)模擬，探索非來(lái)福定Febrifugine類似物對(duì)瘧原蟲(chóng)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(yù)測(cè)化合物的毒性

26.  Febrifugine類似物作為利什曼原蟲(chóng)錐蟲(chóng)硫磷還原酶抑制劑的研究：通過(guò)分子對(duì)接進(jìn)行結(jié)合能分析，ADMET和分子動(dòng)力學(xué)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(yù)測(cè)化合物的ADMET性質(zhì)

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(jié)核小分子的開(kāi)發(fā)，用于抗復(fù)制型和非復(fù)制型的結(jié)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(yù)測(cè)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(lián)合了膽堿酯酶抑制，抗氧化劑和神經(jīng)保護(hù)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(yù)測(cè)化合物的ADMET性質(zhì)

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