基于分子对接的登革热NS5甲基转移酶抑制剂设计
Molecular docking based design of Dengue NS5 methyltransferase inhibitors.
作者信息
Kausar Mohd Adnan, Ali Abrar, Qiblawi Samir, Shahid Sma, Izhari Mohammad Asrar, Saral Anamika
机构信息
College of Medicine, University of Hail, Hail, KSA.
Department of Laboratory Medicine College of Applied Medical Science, Al-Baha University, Saudi Arabia.
出版信息
Bioinformation. 2019 May 30;15(6):394-401. doi: 10.6026/97320630015394. eCollection 2019.
Abstract
Dengue is a viral infection caused by RNA infection of the family Flaviviridae and spread by the Aedes mosquitoes. Dengue NS5 methyltransferase is a known drug target for the disease. Therefore, it is of interest to design potential inhibitors for the target using molecular docking analysis. Our analysis shows the binding of compounds STOCK1N-98943, STOCK1N-98872, STOCK1N-98956, STOCK1N-98865, and STOCK1N-98950 with the protein drug target with optimal binding features for further in vitro and in vivo evaluations.
摘要
登革热是一种由黄病毒科的RNA病毒感染引起的疾病，通过伊蚊传播。登革热NS5甲基转移酶是该疾病已知的药物靶点。因此，利用分子对接分析设计该靶点的潜在抑制剂具有重要意义。我们的分析表明，化合物STOCK1N-98943、STOCK1N-98872、STOCK1N-98956、STOCK1N-98865和STOCK1N-98950与蛋白质药物靶点结合，具有最佳结合特征，可用于进一步的体外和体内评估。
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Virtual screening of natural anti-filarial compounds against glutathione-S-transferase of Brugia malayi and Wuchereria bancrofti.
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2
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Interdiscip Sci. 2018 Dec;10(4):653-673. doi: 10.1007/s12539-017-0226-7. Epub 2017 Apr 3.
3
Genome Wide Analysis of the Mismatch Repair Components of and Their Comparison with Human Host.
Front Microbiol. 2017 Feb 9;8:130. doi: 10.3389/fmicb.2017.00130. eCollection 2017.
4
Role of Azoles in Cancer Prevention and Treatment: Present and Future Perspectives.
Anticancer Agents Med Chem. 2018;18(1):46-56. doi: 10.2174/1871520616666161221112042.
5
Structure based molecular inhibition of Caspase-8 for treatment of multi-neurodegenerative diseases using known natural compounds.
Bioinformation. 2014 Apr 23;10(4):191-5. doi: 10.6026/97320630010191. eCollection 2014.
6
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PLoS One. 2013 Dec 16;8(12):e82294. doi: 10.1371/journal.pone.0082294. eCollection 2013.
7
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J Theor Biol. 2013 Oct 7;334:87-100. doi: 10.1016/j.jtbi.2013.05.014. Epub 2013 May 29.
8
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Chem Biol Drug Des. 2013 Jan;81(1):136-47. doi: 10.1111/cbdd.12055.
9
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10
Plasmodium falciparum MLH is schizont stage specific endonuclease.
Mol Biochem Parasitol. 2012 Feb;181(2):153-61. doi: 10.1016/j.molbiopara.2011.10.012. Epub 2011 Nov 4.
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