Screening of FDA-approved compound library identifies potential small-molecule inhibitors of SARS-CoV-2 non-structural proteins NSP1, NSP4, NSP6 and NSP13: molecular modeling and molecular dynamics studies

Shobana Sundar; Lokesh Thangamani; Shanmughavel PiramanayagamChandrasekar Narayanan RahulNatarajan AiswaryaKanagaraj SekarJeyakumar Natarajan

首页> 外文期刊>Journal of Proteins and Proteomics >Screening of FDA-approved compound library identifies potential small-molecule inhibitors of SARS-CoV-2 non-structural proteins NSP1, NSP4, NSP6 and NSP13: molecular modeling and molecular dynamics studies

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Screening of FDA-approved compound library identifies potential small-molecule inhibitors of SARS-CoV-2 non-structural proteins NSP1, NSP4, NSP6 and NSP13: molecular modeling and molecular dynamics studies

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COVID-19, the current global pandemic has caused immense damage to human lives and the global economy. It is instigated by the SARS-CoV-2 virus and there is an immediate need for the identification of effective drugs against this deadly virus. SARS-CoV-2 genome codes for four structural proteins, sixteen non-structural proteins (NSPs) and several accessory proteins for its survival inside the host cells. In the present study, through in silico approaches, we aim to identify compounds that are effective against the four NSPs namely, NSP1, NSP4, NSP6 and NSP13 of SARS-CoV-2. The selection criteria of these four NSP proteins are they are least explored and potential targets. First, we have modeled the 3D structures of these proteins using homology modeling methods. Further, through molecular docking studies, we have screened the FDA-approved compounds against these modeled proteins and reported their docking scores. To gain dynamic insights, molecular dynamics studies have also been carried out for the best scored ligand against the NSPs. This study can further pave way for exposing more number of compounds against these proteins and enhance COVID-19 treatment.Supplementary Information:The online version contains supplementary material available at 10.1007/s42485-021-00067-w.© The Author(s), under exclusive licence to Springer Nature Singapore Pte Ltd. 2021.

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《Journal of Proteins and Proteomics》 |2021年第3期|161-175|共15页
作者
Shobana Sundar; Lokesh Thangamani; Shanmughavel PiramanayagamChandrasekar Narayanan RahulNatarajan AiswaryaKanagaraj SekarJeyakumar Natarajan;
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作者单位

Computational Biology Lab, Department of Bioinformatics, Bharathiar University;

Department of Computational and Data Sciences, Indian Institute of Science;

Data Mining and Text Mining Laboratory, Department of Bioinformatics, Bharathiar University;

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正文语种英语
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COVID-19; FDA-approved compounds; Molecular docking; Molecular dynamics; NSPs;

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Screening of FDA-approved compound library identifies potential small-molecule inhibitors of SARS-CoV-2 non-structural proteins NSP1, NSP4, NSP6 and NSP13: molecular modeling and molecular dynamics studies

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