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

Karunakar Tanneeru; Naveen Kumar Bhatraju; Rajesh S Bhosale; Suresh K Kalangi

doi:10.3389/fmicb.2021.766351

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

Front Microbiol. 2021 Dec 3:12:766351. doi: 10.3389/fmicb.2021.766351. eCollection 2021.

Authors

Karunakar Tanneeru¹, Naveen Kumar Bhatraju², Rajesh S Bhosale³, Suresh K Kalangi⁴

Affiliations

¹ Qstatix Private Limited, Hyderabad, India.
² CSIR-IGIB, New Delhi, India.
³ Department of Chemistry, School of Science, Indrashil University, Rajpur, India.
⁴ Amity Stem Cell Institute, Amity Medical School, Amity University Gurugram, Gurgaon, India.

Abstract

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.

Keywords: H5N1 hemagglutinin protein; SARS-CoV-2; aggregation-induced emission (AIE); rapid diagnostics; spike protein.