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An integrated approach towards the development of novel antifungal agents containing thiadiazole: synthesis and a combined similarity search homology modelling molecular dynamics and molecular docking study

机译：开发含有噻二唑的新型抗真菌剂的综合方法：合成及相似性搜索同源性建模分子动力学和分子对接研究

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摘要

BackgroundThis study aims to synthesise and characterise novel compounds containing 2-amino-1,3,4-thiadiazole and their acyl derivatives and to investigate antifungal activities. Similarity search, molecular dynamics and molecular docking were also studied to find out a potential target and enlighten the inhibition mechanism.

机译：背景本研究旨在合成和表征含有2-氨基-1,3,4-噻二唑及其酰基衍生物的新型化合物，并研究其抗真菌活性。还研究了相似性搜索，分子动力学和分子对接，以发现潜在的靶标并启发其抑制机理。

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期刊名称 BMC Chemistry
作者
Mustafa Er; Abdulati Miftah Abounakhla; Hakan Tahtaci; Ali Hasin Bawah; Süleyman Selim Çınaroğlu; Abdurrahman Onaran; Abdulilah Ece;
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作者单位

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年(卷),期 2018(12),-1
年度 2018
页码 121
总页数 21
原文格式 PDF
正文语种
中图分类生化遗传学;生化药理学;
关键词
2-Amino-134-thiadiazole; Acylation; Antifungal; Homology modelling; Molecular dynamics; Molecular docking;

机译：2-氨基-134-噻二唑;酰化;抗真菌剂同源建模分子动力学;分子对接;

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机译：Desmosdumotin作为抗癌药物的计算机模拟研究：同源性建模，对接和分子动力学模拟方法
2. Insights into the binding modes of CC chemokine receptor 4 (CCR4) inhibitors: a combined approach involving homology modelling, docking, and molecular dynamics simulation studies [J] . Changdev G. Gadhe, Mi-hyun Kim Molecular BioSystems . 2015,第2期

机译：深入了解CC趋化因子受体4（CCR4）抑制剂的结合模式：涉及同源性建模，对接和分子动力学模拟研究的组合方法
3. Synthesis, characterization, preliminary SAR and molecular docking study of some novel substituted imidazo[2,1-b][1,3,4]thiadiazole derivatives as antifungal agents [J] . Er Mustafa, Erguven Bugracan, Tahtaci Hakan, Medicinal chemistry research: an international journal for rapid communications on design and mechanisms of action of biologically active agents . 2017,第3期

机译：一些新型取代咪唑的合成，表征，初步SAR和分子对接研究[2,1-B] [1,3,4]噻二唑衍生物作为抗真菌剂
4. Probing ligand binding modes of human cytochrome P45O SJS by homology modeling, molecular dynamics simulation,and flexible molecular docking [C] . Weihua Li, Yun Tang, Hong Liu, 第四届国际分子模拟与信息技术应用学术会议（The 4th International Conference of Molecular Simulations and Applied Informatics Technologies）论文集 . 2008

机译：通过同源性建模，分子动力学模拟和灵活的分子对接来探索人细胞色素P45O SJS的配体结合模式
5. Combination of the Computational Methods: Molecular dynamics, Homology Modeling and Docking to Design Novel Inhibitors and Study Structural Changes in Target Proteins for Current Diseases. [D] . Parra, Katherine. 2014

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6. Insight into the Intermolecular Recognition Mechanism between Keap1 and IKKβ Combining Homology Modelling Protein-Protein Docking Molecular Dynamics Simulations and Virtual Alanine Mutation [O] . Zheng-Yu Jiang, Hong-Xi Chu, Mei-Yang Xi, -1

机译：结合同源性建模蛋白质-蛋白质对接分子动力学模拟和虚拟丙氨酸突变的研究了解Keap1和IKKβ之间的分子间识别机制。
7. An integrated approach towards the development of novel antifungal agents containing thiadiazole: synthesis and a combined similarity search, homology modelling, molecular dynamics and molecular docking study [O] . Mustafa Er, Abdulati Miftah Abounakhla, Hakan Tahtaci, 2018

机译：一种含有噻二唑的新型抗真菌剂的综合方法：合成和组合相似性搜索，同源性建模，分子动力学和分子对接研究

An integrated approach towards the development of novel antifungal agents containing thiadiazole: synthesis and a combined similarity search homology modelling molecular dynamics and molecular docking study

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