Design and Synthesis of De Novo Boomerang Shaped Molecules and their In Silico & SERS-based Interactions with SARS-CoV-2 Spike Protein and ACE2

Abstract

The recent outbreak of the COVID-19 pandemic is caused by severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2), which infects human epithelial tissue by interaction of the receptor-binding domain of its spike protein (S-protein) with angiotensin-converting enzyme 2 (ACE2). Herein, we synthesized suitably configured Tröger’s bases (TB-1/2/3) and investigated molecular docking of TBs at the interface of SARS-CoV-2 S-protein and ACE2, which revealed a high docking score indicating strong binding. Detailed analysis of docking highlights strong binding of TB-2 into the interfacial domain of SARS-CoV-2 S-protein and ACE2. Further, for the first time, we explored surface-enhanced Raman scattering (SERS) modality to assess intermolecular interactions between TB and SARS-CoV-2 S-protein and ACE2.

Supplementary files

Article information

Article type
Communication
Submitted
16 Jun 2021
Accepted
09 Sep 2021
First published
10 Sep 2021

New J. Chem., 2021, Accepted Manuscript

Design and Synthesis of De Novo Boomerang Shaped Molecules and their In Silico & SERS-based Interactions with SARS-CoV-2 Spike Protein and ACE2

A. Linet, M. M. Joseph, H. Mambatta, S. k, S. varughese, P. S. Devi, C. Suresch, K. Maiti and I. Neogi, New J. Chem., 2021, Accepted Manuscript , DOI: 10.1039/D1NJ02955J

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