摘要
背景:随着计算机工程的发展,数据量的不断增加以及新型快速对接算法和软件的发展,使得在虚拟高通量筛选和药物发现中的关键应用得到了改进的分子模拟。此外,通过分子对接分析蛋白质 - 配体的识别已经成为药物设计中有价值的工具。 目的:本研究旨在探讨分子对接在特定类型的G蛋白偶联受体上的适用性:β-肾上腺素能受体是临床治疗哮喘和心血管疾病的相关靶点。 结果:我们描述了β-肾上腺素受体中的结合位点,以了解配体识别的关键因素以及蛋白质激活过程。此外,我们着重于发现结合受体的新先导化合物,使用活性/失活结合位点状态的虚拟筛选的评估,以及已知家族结合物的结构优化以改善β-肾上腺素能亲和力。我们还讨论了与β-肾上腺素受体分子对接的适用性相关的优势和挑战。 结论:分子对接是深入分析配体识别的计算化学领域的一项有价值的技术,在β-肾上腺素能受体领域的药物发现和设计方面取得重要突破。
关键词: 分子对接,虚拟筛选,药物发现,药物设计,β-肾上腺素能受体,G蛋白偶联受体。
Current Medicinal Chemistry
Title:Molecular Docking and Drug Discovery in β-Adrenergic Receptors
Volume: 24 Issue: 39
关键词: 分子对接,虚拟筛选,药物发现,药物设计,β-肾上腺素能受体,G蛋白偶联受体。
摘要: Background: Evolution in computer engineering, availability of increasing amounts of data and the development of new and fast docking algorithms and software have led to improved molecular simulations with crucial applications in virtual high-throughput screening and drug discovery. Moreover, analysis of protein-ligand recognition through molecular docking has become a valuable tool in drug design.
Objective: In this review, we focus on the applicability of molecular docking on a particular class of G protein-coupled receptors: the β-adrenergic receptors, which are relevant targets in clinic for the treatment of asthma and cardiovascular diseases.
Results: We describe the binding site in β-adrenergic receptors to understand key factors in ligand recognition along with the proteins activation process. Moreover, we focus on the discovery of new lead compounds that bind the receptors, on the evaluation of virtual screening using the active/ inactive binding site states, and on the structural optimization of known families of binders to improve β-adrenergic affinity. We also discussed strengths and challenges related to the applicability of molecular docking in β-adrenergic receptors.
Conclusion: Molecular docking is a valuable technique in computational chemistry to deeply analyze ligand recognition and has led to important breakthroughs in drug discovery and design in the field of β-adrenergic receptors.
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Cite this article as:
Molecular Docking and Drug Discovery in β-Adrenergic Receptors, Current Medicinal Chemistry 2017; 24 (39) . https://dx.doi.org/10.2174/0929867324666170724101448
DOI https://dx.doi.org/10.2174/0929867324666170724101448 |
Print ISSN 0929-8673 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-533X |
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