Next Article in Journal
Bacterial Community Dynamics Distinguish Poultry Compost from Dairy Compost and Non-Amended Soils Planted with Spinach
Previous Article in Journal
Identification and Elimination of the Clinically Relevant Multi-Resistant Environmental Bacteria Ralstonia insidiosa in Primary Cell Culture
 
Search for Articles:
Title / Keyword
Author / Affiliation
Journal
Article Type
 
 
Section
Special Issue
Volume
Issue
Number
Page
 
Logical OperatorOperator
Search Text
Search Type
 
add_circle_outline
remove_circle_outline
 
Open AccessArticle

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

by 1,2, 3, 4, 1, 2, 5, 6 and 7,*
1
Department of Physics, Shahid Rajaee Teacher Training University, Lavizan, Tehran 16788-15811, Iran
2
Department of Physics, Azarbaijan Shahid Madani University, Tabriz 53714-161, Iran
3
Department of Microbiology, Faculty of Science, University of Maragheh, P.O. Box 55181-83111, Maragheh, Iran
4
Department of Genetic Engineering and Molecular Genetics, Zanjan University, Zanjan 45371-38791, Iran
5
Department of Chemical Engineering, School of Engineering and Applied Science, Khazar University, AZ1096 Baku, Azerbaijan
6
Department of Chemistry, University of Illinois, Urbana, IL 61801, USA
7
International Center for Materials Nanoarchitechtonics (WPI-MANA), National Institute for Materials Science (NIMS), 1-1 Namiki, Tsukuba, Ibaraki 305-0044, Japan
*
Author to whom correspondence should be addressed.
Microorganisms 2020, 8(10), 1600;
Received: 29 August 2020 / Revised: 13 October 2020 / Accepted: 13 October 2020 / Published: 17 October 2020
(This article belongs to the Section Molecular Microbiology)
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. View Full-Text
Keywords: anti-COVID-19; nicotine and caffeine; ACE2 human receptors anti-COVID-19; nicotine and caffeine; ACE2 human receptors
Show Figures

Figure 1

MDPI and ACS Style

Mohammadi, S.; Heidarizadeh, M.; Entesari, M.; Esmailpour, A.; Esmailpour, M.; Moradi, R.; Sakhaee, N.; Doustkhah, E. In silico Investigation on the Inhibiting Role of Nicotine/Caffeine by Blocking the S Protein of SARS-CoV-2 Versus ACE2 Receptor. Microorganisms 2020, 8, 1600.

Show more citation formats Show less citations formats
Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Article Access Map by Country/Region

1
Search more from Scilit
 
Search
Back to TopTop