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氮杂化合物与来自……的血红素结合蛋白的分子对接分析 。(原文此处“from”后缺少具体信息)

Molecular docking analysis of Aza compounds with the heme-binding protein from .

作者信息

Sathiamurthy Janani, Rengasamy Gayathri, Sankaran Surya, Sankaran Kavitha, Veeraraghavan Vishnu Priya, Eswaramoorthy Rajalakshmanan

机构信息

Department of Biochemistry, Saveetha Dental College and Hospitals, Saveetha Institute of Medical and Technical Sciences (SIMATS), Saveetha University, Chennai-600077.

Department of Biomaterials (Green lab), Saveetha Dental College and Hospital, Saveetha Institute of Medical and Technical Sciences (SIMATS), Saveetha University, Chennai-600077.

出版信息

Bioinformation. 2023 Jan 31;19(1):53-56. doi: 10.6026/97320630019053. eCollection 2023.

DOI:10.6026/97320630019053
PMID:37720275
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC10504501/
Abstract

The high biological activity and interesting optical properties of the aza compounds is known. Therefore, it is of interest to document the molecular docking analysis data of Aza compounds with the heme-binding protein from an anaerobic, Gram-negative bacterium . Hence, we report the optimal binding features of Aza compounds with the heme-binding protein from for further consideration in drug discovery against the pathogen.

摘要

氮杂化合物具有高生物活性和有趣的光学性质是已知的。因此,记录氮杂化合物与一种厌氧革兰氏阴性细菌的血红素结合蛋白的分子对接分析数据是有意义的。因此,我们报告了氮杂化合物与来自[具体来源未明确]的血红素结合蛋白的最佳结合特征,以供在针对该病原体的药物发现中进一步考虑。

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本文引用的文献

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Pharmacokinetics and drug-likeness of antidiabetic flavonoids: Molecular docking and DFT study.抗糖尿病类黄酮的药代动力学和类药性:分子对接和密度泛函理论研究。
PLoS One. 2021 Dec 10;16(12):e0260853. doi: 10.1371/journal.pone.0260853. eCollection 2021.
2
Computational Approaches in Preclinical Studies on Drug Discovery and Development.药物发现与开发临床前研究中的计算方法。
Front Chem. 2020 Sep 11;8:726. doi: 10.3389/fchem.2020.00726. eCollection 2020.
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Improving the efficacy-safety balance of polypharmacology in multi-target drug discovery.
提高多靶点药物发现中多药联用的疗效-安全性平衡。
Expert Opin Drug Discov. 2018 Feb;13(2):179-192. doi: 10.1080/17460441.2018.1413089. Epub 2017 Dec 12.
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SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules.SwissADME:一个免费的网络工具,用于评估小分子的药代动力学、类药性和药物化学友善性。
Sci Rep. 2017 Mar 3;7:42717. doi: 10.1038/srep42717.
5
Computational polypharmacology: a new paradigm for drug discovery.计算多药理学:药物发现的新范式。
Expert Opin Drug Discov. 2017 Mar;12(3):279-291. doi: 10.1080/17460441.2017.1280024. Epub 2017 Jan 23.
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Using reverse docking for target identification and its applications for drug discovery.利用反向对接进行靶标识别及其在药物发现中的应用。
Expert Opin Drug Discov. 2016 Jul;11(7):707-15. doi: 10.1080/17460441.2016.1190706. Epub 2016 Jun 1.
7
Comprehensive evaluation of ten docking programs on a diverse set of protein-ligand complexes: the prediction accuracy of sampling power and scoring power.对多种蛋白质-配体复合物上的十种对接程序进行综合评估:采样能力和评分能力的预测准确性。
Phys Chem Chem Phys. 2016 May 14;18(18):12964-75. doi: 10.1039/c6cp01555g. Epub 2016 Apr 25.
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Virulence mechanisms of Tannerella forsythia.具核梭杆菌的致病机制。
Periodontol 2000. 2010 Oct;54(1):106-16. doi: 10.1111/j.1600-0757.2009.00332.x.
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Relation of body mass index, periodontitis and Tannerella forsythia.体重指数、牙周炎与福赛坦氏菌的关系。
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10
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