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Title: De Novo Design and Synthesis of Boomerang-Shaped Molecules and Their in Silico and SERS-Based Interactions with SARS-CoV-2 Spike Protein and ACE2
Authors: Linet, A
Joseph, M M
Haritha, M
Shamna, K
Varughese, S
Devi, P S
Suresh, C H
Maiti, K K
Neogi, I
Keywords: De novo
in silico
SERS
Issue Date: 2021
Publisher: Royal society of chemistry
Citation: New jounal of chemistry:45(38);17777-17781
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 Tro¨ger’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. Furthermore, for the first time, we explored surface-enhanced Raman scattering (SERS) modality to assess intermolecular interactions between TBs and SARS-CoV-2 S-protein and ACE2.
URI: https://doi.org/10.1039/d1nj02955j
http://localhost:8080/xmlui/handle/123456789/4215
Appears in Collections:2021

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