Gene/Protein
Disease
Symptom
Drug
Enzyme
Compound
Pivot Concepts:
Gene/Protein
Disease
Symptom
Drug
Enzyme
Compound
Target Concepts:
Gene/Protein
Disease
Symptom
Drug
Enzyme
Compound
Query: EC:3.4.24.B1 (
angiotensin-converting enzyme 2
)
1,025
document(s) hit in 31,850,051 MEDLINE articles (0.00 seconds)
In this paper, we studied the
in silico
interaction of
angiotensin-converting enzyme 2
(
ACE2
) human receptor with two bioactive compounds, i.e., nicotine and
caffeine
, via molecular dynamic (MD) simulations. 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). 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.
Caffeine
and nicotine are interesting structures for interactions because of their similar structure to the candidate antiviral drugs. 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. 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. Our MD simulations suggest that the combination of
caffeine
with ribavirin shows a stronger interaction with 6VW1, while in case of favipiravir+nicotine, 6LZG shows potent efficacy of these interaction, proposing the potent efficacy of these combinations for blocking
ACE2
receptor against SARS-CoV-2.
...
PMID:
In silico
Investigation on the Inhibiting Role of Nicotine/Caffeine by Blocking the S Protein of SARS-CoV-2 Versus ACE2 Receptor. 3308 Sep
