What Binds Cationic Photosensitizers Better: Brownian Dynamics Reveals Key Interaction Sites on Spike Proteins of SARS-CoV, MERS-CoV, and SARS-CoV-2
We compared the electrostatic properties of the spike proteins (S-proteins) of three coronaviruses, SARS-CoV, MERS-CoV, and SARS-CoV-2, and their interactions with photosensitizers (PSs), octacationic octakis(cholinyl)zinc phthalocyanine (Zn-PcChol8+) and monocationic methylene blue (MB). We found a major common PS binding site at the connection of the S-protein stalk and head. The molecules of Zn-PcChol8+ and MB also form electrostatic encounter complexes with large area of negative electrostatic potential at the head of the S-protein of SARS-CoV-2, between fusion protein and heptad repeat 1 domain. The top of the SARS-CoV spike head demonstrates a notable area of electrostatic contacts with Zn-PcChol8+ and MB that corresponds to the N-terminal domain. The S-protein protomers of SARS-CoV-2 in “open” and “closed” conformations demonstrate different ability to attract PS molecules. In contrast with Zn-PcChol8+, MB possesses the ability to penetrate inside the pocket formed as a result of SARS-CoV-2 receptor binding domain transition into the “open” state. The existence of binding site for cationic PSs common to the S-proteins of SARS-CoV, SARS-CoV-2, and MERS-CoV creates prospects for the wide use of this type of PSs to combat the spread of coronaviruses.
Top-30
Citations by journals
1
2
3
|
|
International Journal of Molecular Sciences
3 publications, 37.5%
|
|
Viruses
2 publications, 25%
|
|
Materials Today Physics
1 publication, 12.5%
|
|
Laser Physics Letters
1 publication, 12.5%
|
|
Wiley Interdisciplinary Reviews: Computational Molecular Science
1 publication, 12.5%
|
|
1
2
3
|
Citations by publishers
1
2
3
4
5
|
|
Multidisciplinary Digital Publishing Institute (MDPI)
5 publications, 62.5%
|
|
Elsevier
1 publication, 12.5%
|
|
IOP Publishing
1 publication, 12.5%
|
|
Wiley
1 publication, 12.5%
|
|
1
2
3
4
5
|
- We do not take into account publications without a DOI.
- Statistics recalculated only for publications connected to researchers, organizations and labs registered on the platform.
- Statistics recalculated weekly.