tetano
Editor, Senior Moderator
Int J Infect Dis
. 2020 Jun 21;S1201-9712(20)30498-7.
doi: 10.1016/j.ijid.2020.06.063. Online ahead of print.
Paromomycin: A Potential Dual Targeted Drug Effectively Inhibits Both Spike (S1) and Main Protease of COVID-19
Asma Tariq[SUP] 1 [/SUP], Rana Muhammad Mateen[SUP] 2 [/SUP], Muhammad Sohail Afzal[SUP] 2 [/SUP], Mahjabeen Saleem[SUP] 3 [/SUP]
Affiliations
Abstract
Objectives: With increase in number of people suffering from COVID-19, there is a dire need to look for effective remedies against this pandemic. Drug repurposing seems to be the solution for current situation.
Methods: In our quest for finding potential drug against this virus, 15 anti-malarial drugs including chloroquine, and 2413 FDA approved drugs were investigated against both protease and spike proteins of COVID-19 usingin-silico approach. Molecular docking analysis followed by MD simulation was carried out to estimate the binding and stability of the complexes.
Results: In this study, we found a single drug Paromomycin against two targets of COVID-19 i.e. Spike protein (S1) and protease domain. Paromomycin was found to have strong binding affinity against both the targets of coronavirus. The results also showed that no anti-malarial drug exhibited effective binding against either S1 or protease.
Conclusions: Current study concluded that Paromomycin is an effective dual targeting drug against coronavirus, as it binds not only to the protease domain of the virion but also with the spike domain with high stability. Furthermore, none of the anti-malarial drugs showed strong binding affinity for either protease or receptor binding domain (RBD).
Keywords: COVID-19; MD simulation; chloroquine; drug repurposing; protease; spike.
. 2020 Jun 21;S1201-9712(20)30498-7.
doi: 10.1016/j.ijid.2020.06.063. Online ahead of print.
Paromomycin: A Potential Dual Targeted Drug Effectively Inhibits Both Spike (S1) and Main Protease of COVID-19
Asma Tariq[SUP] 1 [/SUP], Rana Muhammad Mateen[SUP] 2 [/SUP], Muhammad Sohail Afzal[SUP] 2 [/SUP], Mahjabeen Saleem[SUP] 3 [/SUP]
Affiliations
- PMID: 32579907
- PMCID: PMC7306207
- DOI: 10.1016/j.ijid.2020.06.063
Abstract
Objectives: With increase in number of people suffering from COVID-19, there is a dire need to look for effective remedies against this pandemic. Drug repurposing seems to be the solution for current situation.
Methods: In our quest for finding potential drug against this virus, 15 anti-malarial drugs including chloroquine, and 2413 FDA approved drugs were investigated against both protease and spike proteins of COVID-19 usingin-silico approach. Molecular docking analysis followed by MD simulation was carried out to estimate the binding and stability of the complexes.
Results: In this study, we found a single drug Paromomycin against two targets of COVID-19 i.e. Spike protein (S1) and protease domain. Paromomycin was found to have strong binding affinity against both the targets of coronavirus. The results also showed that no anti-malarial drug exhibited effective binding against either S1 or protease.
Conclusions: Current study concluded that Paromomycin is an effective dual targeting drug against coronavirus, as it binds not only to the protease domain of the virion but also with the spike domain with high stability. Furthermore, none of the anti-malarial drugs showed strong binding affinity for either protease or receptor binding domain (RBD).
Keywords: COVID-19; MD simulation; chloroquine; drug repurposing; protease; spike.