The impact of structural bioinformatics tools and resources on SARS-CoV-2 research and therapeutic strategies.
The impact of structural bioinformatics tools and resources on SARS-CoV-2 research and therapeutic strategies.
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DOI：
10.1093/bib/bbaa362
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发表时间：
2021-03-22
影响因子：
9.5
通讯作者：
Orengo C
中科院分区：
文献类型：
--
作者：
Waman VP;Sen N;Varadi M;Daina A;Wodak SJ;Zoete V;Velankar S;Orengo C
SARS-CoV-2是正在进行的全球大流行COVID-19的病原体。由于目前没有有效的治疗方法来对抗这种疾病，它对人类健康构成了全球性的挑战。疫情的严重程度促使人们采取了前所未有的合作举措，寻求针对COVID-19的治疗方案。采用基于结构的药物设计治疗COVID-19的研究数量众多，前景良好。结构生物学为SARS-CoV-2蛋白的3D结构、关键残基/突变提供了关键见解，涉及传染性、分子识别和对多种宿主物种的易感性。详细了解病毒蛋白及其与宿主受体和候选表位/先导化合物的复合物是开发结构导向治疗设计的关键。自SARS-CoV-2发现以来，已以前所未有的速度通过实验确定了其蛋白质的几种结构，并存储在蛋白质数据库中。此外，已经开发了专门的结构生物信息学工具和资源，用于理论模型，计算机模拟的蛋白质动力学数据，变异/突变的影响和分子治疗。在此，我们概述了开发用于COVID-19研究的结构生物信息学工具和资源的持续努力。我们还讨论了这些资源和基于结构的研究的影响，以了解SARS-CoV-2感染和治疗发展的各个方面。这些包括(i)了解SARS-CoV-2和SARS-CoV之间的差异，从而导致SARS-CoV-2的传染性增强；（ii）破译SARS-CoV-2中涉及受体抗体识别的关键残基；（iii）分析影响宿主对感染易感性的宿主蛋白质变异；（iv）分析促进基于结构的SARS-CoV-2药物和疫苗设计。
SARS-CoV-2 is the causative agent of COVID-19, the ongoing global pandemic. It has posed a worldwide challenge to human health as no effective treatment is currently available to combat the disease. Its severity has led to unprecedented collaborative initiatives for therapeutic solutions against COVID-19. Studies resorting to structure-based drug design for COVID-19 are plethoric and show good promise. Structural biology provides key insights into 3D structures, critical residues/mutations in SARS-CoV-2 proteins, implicated in infectivity, molecular recognition and susceptibility to a broad range of host species. The detailed understanding of viral proteins and their complexes with host receptors and candidate epitope/lead compounds is the key to developing a structure-guided therapeutic design. Since the discovery of SARS-CoV-2, several structures of its proteins have been determined experimentally at an unprecedented speed and deposited in the Protein Data Bank. Further, specialized structural bioinformatics tools and resources have been developed for theoretical models, data on protein dynamics from computer simulations, impact of variants/mutations and molecular therapeutics. Here, we provide an overview of ongoing efforts on developing structural bioinformatics tools and resources for COVID-19 research. We also discuss the impact of these resources and structure-based studies, to understand various aspects of SARS-CoV-2 infection and therapeutic development. These include (i) understanding differences between SARS-CoV-2 and SARS-CoV, leading to increased infectivity of SARS-CoV-2, (ii) deciphering key residues in the SARS-CoV-2 involved in receptor–antibody recognition, (iii) analysis of variants in host proteins that affect host susceptibility to infection and (iv) analyses facilitating structure-based drug and vaccine design against SARS-CoV-2.
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影响因子：
14.9
作者：
wwPDB consortium
通讯作者：
wwPDB consortium
影响因子：
13.2
作者：
Chan, Jasper Fuk-Woo;Kok, Kin-Hang;Yuen, Kwok-Yung
通讯作者：
Yuen, Kwok-Yung
DOI：
10.1111/j.1432-1033.1988.tb13917.x
发表时间：
1988-03-15
期刊：
EUROPEAN JOURNAL OF BIOCHEMISTRY
影响因子：
--
作者：
BLUNDELL, T;CARNEY, D;SUTCLIFFE, M
通讯作者：
SUTCLIFFE, M
DOI：
10.1126/science.abc0870
发表时间：
2020-09-04
期刊：
Science (New York, N.Y.)
影响因子：
--
作者：
Chan KK;Dorosky D;Sharma P;Abbasi SA;Dye JM;Kranz DM;Herbert AS;Procko E
通讯作者：
Procko E
DOI：
10.1093/bioinformatics/btq662
发表时间：
2011-02-01
期刊：
Bioinformatics (Oxford, England)
影响因子：
--
作者：
Benkert P;Biasini M;Schwede T
通讯作者：
Schwede T