Assessing Differential Binding of Aggregation-Induced Emission-Based Luminogens to Host Interacting Surface Proteins of SARS-CoV-2 and Influenza Virus–An in silico Approach

Early detection of asymptomatic cases through mass screening is essential to constrain the coronavirus disease 2019 (COVID-19) transmission. However, the existing diagnostic strategies are either resource-intensive, time-consuming, or less sensitive, which limits their use in the development of rapi...

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Autores principales:	Karunakar Tanneeru, Naveen Kumar Bhatraju, Rajesh S. Bhosale, Suresh K. Kalangi
Formato:	article
Lenguaje:	EN
Publicado:	Frontiers Media S.A. 2021
Materias:	SARS-CoV-2 spike protein aggregation-induced emission (AIE) rapid diagnostics H5N1 hemagglutinin protein Microbiology QR1-502
Acceso en línea:	https://doaj.org/article/f2a3b2d5306544d0b80f38ec2e44aabb
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spelling	oai:doaj.org-article:f2a3b2d5306544d0b80f38ec2e44aabb2021-12-03T05:22:32ZAssessing Differential Binding of Aggregation-Induced Emission-Based Luminogens to Host Interacting Surface Proteins of SARS-CoV-2 and Influenza Virus–An in silico Approach1664-302X10.3389/fmicb.2021.766351https://doaj.org/article/f2a3b2d5306544d0b80f38ec2e44aabb2021-12-01T00:00:00Zhttps://www.frontiersin.org/articles/10.3389/fmicb.2021.766351/fullhttps://doaj.org/toc/1664-302XEarly detection of asymptomatic cases through mass screening is essential to constrain the coronavirus disease 2019 (COVID-19) transmission. However, the existing diagnostic strategies are either resource-intensive, time-consuming, or less sensitive, which limits their use in the development of rapid mass screening strategies. There is a clear pressing need for simple, fast, sensitive, and economical diagnostic strategy for severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) screening even in resource-limited settings. In the current work, we assessed the in silico feasibility of directly labeling virus surface proteins using fluorogenic molecules with aggregation-induced emission (AIE) property. Here, we present the results for binding of two such AIE probes, phosphonic acid derivative of tetraphenyl ethylene (TPE-P) and sulfonic acid derivative of tetraphenyl ethylene (TPE-S), to SARS-CoV-2 spike protein based on in silico docking studies. Our results show that both TPE-P and TPE-S bind to angiotensin converting enzyme 2 (ACE2)-binding, and N-terminal domains of SARS-CoV-2 spike protein. Molecular dynamic simulations have revealed specific nature of these interactions. We also show that TPE-P and TPE-S bind to hemagglutinin protein of influenza virus, but the interaction strength was found to be different. This difference in interaction strength may affect the emission spectrum of aforementioned AIE probes. Together, these results form a basis for the development of AIE-based diagnostics for differential detection of SARS-CoV-2 and influenza viruses. We believe that these in silico predictions certainly aid in differentially labeling of the both viruses toward the development of rapid detection by AIE probes.Karunakar TanneeruNaveen Kumar BhatrajuRajesh S. BhosaleSuresh K. KalangiFrontiers Media S.A.articleSARS-CoV-2spike proteinaggregation-induced emission (AIE)rapid diagnosticsH5N1 hemagglutinin proteinMicrobiologyQR1-502ENFrontiers in Microbiology, Vol 12 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	SARS-CoV-2 spike protein aggregation-induced emission (AIE) rapid diagnostics H5N1 hemagglutinin protein Microbiology QR1-502
spellingShingle	SARS-CoV-2 spike protein aggregation-induced emission (AIE) rapid diagnostics H5N1 hemagglutinin protein Microbiology QR1-502 Karunakar Tanneeru Naveen Kumar Bhatraju Rajesh S. Bhosale Suresh K. Kalangi Assessing Differential Binding of Aggregation-Induced Emission-Based Luminogens to Host Interacting Surface Proteins of SARS-CoV-2 and Influenza Virus–An in silico Approach
description	Early detection of asymptomatic cases through mass screening is essential to constrain the coronavirus disease 2019 (COVID-19) transmission. However, the existing diagnostic strategies are either resource-intensive, time-consuming, or less sensitive, which limits their use in the development of rapid mass screening strategies. There is a clear pressing need for simple, fast, sensitive, and economical diagnostic strategy for severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) screening even in resource-limited settings. In the current work, we assessed the in silico feasibility of directly labeling virus surface proteins using fluorogenic molecules with aggregation-induced emission (AIE) property. Here, we present the results for binding of two such AIE probes, phosphonic acid derivative of tetraphenyl ethylene (TPE-P) and sulfonic acid derivative of tetraphenyl ethylene (TPE-S), to SARS-CoV-2 spike protein based on in silico docking studies. Our results show that both TPE-P and TPE-S bind to angiotensin converting enzyme 2 (ACE2)-binding, and N-terminal domains of SARS-CoV-2 spike protein. Molecular dynamic simulations have revealed specific nature of these interactions. We also show that TPE-P and TPE-S bind to hemagglutinin protein of influenza virus, but the interaction strength was found to be different. This difference in interaction strength may affect the emission spectrum of aforementioned AIE probes. Together, these results form a basis for the development of AIE-based diagnostics for differential detection of SARS-CoV-2 and influenza viruses. We believe that these in silico predictions certainly aid in differentially labeling of the both viruses toward the development of rapid detection by AIE probes.
format	article
author	Karunakar Tanneeru Naveen Kumar Bhatraju Rajesh S. Bhosale Suresh K. Kalangi
author_facet	Karunakar Tanneeru Naveen Kumar Bhatraju Rajesh S. Bhosale Suresh K. Kalangi
author_sort	Karunakar Tanneeru
title	Assessing Differential Binding of Aggregation-Induced Emission-Based Luminogens to Host Interacting Surface Proteins of SARS-CoV-2 and Influenza Virus–An in silico Approach
title_short	Assessing Differential Binding of Aggregation-Induced Emission-Based Luminogens to Host Interacting Surface Proteins of SARS-CoV-2 and Influenza Virus–An in silico Approach
title_full	Assessing Differential Binding of Aggregation-Induced Emission-Based Luminogens to Host Interacting Surface Proteins of SARS-CoV-2 and Influenza Virus–An in silico Approach
title_fullStr	Assessing Differential Binding of Aggregation-Induced Emission-Based Luminogens to Host Interacting Surface Proteins of SARS-CoV-2 and Influenza Virus–An in silico Approach
title_full_unstemmed	Assessing Differential Binding of Aggregation-Induced Emission-Based Luminogens to Host Interacting Surface Proteins of SARS-CoV-2 and Influenza Virus–An in silico Approach
title_sort	assessing differential binding of aggregation-induced emission-based luminogens to host interacting surface proteins of sars-cov-2 and influenza virus–an in silico approach
publisher	Frontiers Media S.A.
publishDate	2021
url	https://doaj.org/article/f2a3b2d5306544d0b80f38ec2e44aabb
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Assessing Differential Binding of Aggregation-Induced Emission-Based Luminogens to Host Interacting Surface Proteins of SARS-CoV-2 and Influenza Virus–An in silico Approach

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