Title : In silico Investigation on the Inhibiting Role of Nicotine/Caffeine by Blocking the S Protein of SARS-CoV-2 Versus ACE2 Receptor.

Pub. Date : 2020 Oct 17

PMID : 33080900






6 Functional Relationships(s)
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1 In silico Investigation on the Inhibiting Role of Nicotine/Caffeine by Blocking the S Protein of SARS-CoV-2 Versus ACE2 Receptor. Nicotine surface glycoprotein Severe acute respiratory syndrome coronavirus 2
2 The simulations reveal the efficient blocking of ACE2 by caffeine and nicotine in the exposure to the spike (S) protein of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). Nicotine surface glycoprotein Severe acute respiratory syndrome coronavirus 2
3 The simulations reveal the efficient blocking of ACE2 by caffeine and nicotine in the exposure to the spike (S) protein of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). Nicotine surface glycoprotein Severe acute respiratory syndrome coronavirus 2
4 We have selected the two most important active sites of ACE2-S protein, i.e., 6LZG and 6VW1, which are critically responsible in the interaction of S protein to the receptor and thus, we investigated their interaction with nicotine and caffeine through MD simulations. Nicotine surface glycoprotein Severe acute respiratory syndrome coronavirus 2
5 Our results reveal that caffeine or nicotine in a specific molar ratio to 6LZG shows a very strong interaction and indicate that caffeine is more efficient in the interaction with 6LZG and further blocking of this site against S protein binding. Nicotine surface glycoprotein Severe acute respiratory syndrome coronavirus 2
6 Further, we investigated the interaction of ACE2 receptor- S protein with nicotine or caffeine when mixed with candidate or approved antiviral drugs for SARS-CoV-2 therapy. Nicotine surface glycoprotein Severe acute respiratory syndrome coronavirus 2