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

Abstract

Graphical AbstractProposed design for AIE-based differential detection of SARS-CoV-2 and influenza viruses.

Bis(thio)carbohydrazone Luminogens with AIEE and ACQ Features and Their In Silico Investigations with SARS‐CoV‐2

“…Thus spike protein is also considered as one of the important targets for the development of SARS vaccines and anti‐viral drugs [73,74] . AIE‐based systems and modified AIEgens were used as bioprobes for the specific detection of infectious agents including viruses [75] . Because of its important role in mediating viral entry into human cells, SARS‐CoV‐2 spike protein was selected as a target for bioprobe utility study [73] .…”

“…[ 73 , 74 ] AIE‐based systems and modified AIEgens were used as bioprobes for the specific detection of infectious agents including viruses. [75] Because of its important role in mediating viral entry into human cells, SARS‐CoV‐2 spike protein was selected as a target for bioprobe utility study. [73] The virtual screening was performed against the SARS‐CoV‐2 spike glycoprotein (PDB ID: 6M0J, chain A) and the study aimed to understand the most favorable binding of the fluorescent molecules (H 4 L 1 and H 4 L 2 ).…”

Noncancerous disease-targeting AIEgens

“…As a booming and effective diagnostic tool, AIEgens are promising alternatives for ultrasensitive viral detection. [78][79][80][81] Li and colleagues developed a simple, rapid, and sensitive serological diagnostic protocol using AIEgen nanoparticles (AIE 810 NPs, l em = 810 nm) in a lateral flow immunoassay, they used this assay for the early detection of immunoglobulin M (IgM) and immunoglobulin G (IgG) against SARS-CoV-2 in clinical serum samples. In the flow immunoassay, to avoid the interference caused by autofluorescence, an AIE dye with NIR emission, named BPBT, was selected as the fluorescent unit (Dl = 145 nm).…”

Tetrandrine, an Effective Inhibitor of COVID-19 Main Protease (Mpro); Insights from Molecular Docking and Dynamics Simulations

“…Tetrandrine complexed with Mpro was subjected to 100 ns of MD simulations under constant pressure and temperature conditions. [22][23][24] All the MD simulations were performed by using Gromacs 2018.1 version on the Ubuntu-18.04 LTS Linux platform. Amber03 force fields were applied on protein and the ligand force fields were applied using Acpype online web server.…”