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Drug repurposing using computational methods to identify therapeutic options for
COVID-19
#MMPMID32837954
Mahdian S
; Ebrahim-Habibi A
; Zarrabi M
J Diabetes Metab Disord
2020[Dec]; 19
(2
): 691-699
PMID32837954
show ga
PURPOSE: Recently, the world has been dealing with a new type of coronavirus
called COVID-19 that in terms of symptoms is similar to the SARS coronavirus.
Unfortunately, researchers could not find a registered therapy to treat the
infection related to the virus yet. Regarding the fact that drug repurposing is a
good strategy for epidemic viral infection, we applied the drug repurposing
strategy using virtual screening to identify therapeutic options for COVID-19.
For this purpose, five proteins of COVID-19 (3-chymotrypsin-like protease
(3CLpro), Papain-Like protease (PLpro), cleavage site, HR1 and RBD in Spike
protein) were selected as target proteins for drug repositioning. METHODS: First,
five proteins of COVID-19 were built by homology modeling. Then FDA-approved
drugs (2471 drugs) were screened against cleavage site and RBD in Spike protein
via virtual screening. One hundred and twenty-eight FDA-approved drugs with the
most favorable free-binding energy were attached to the cleavage site and RBD in
Spike protein. Of these 128 drugs, 18 drugs have either been used currently as
antiviral or have been reported to possess antiviral effects. Virtual screening
was then performed for the 18 selected drugs with ACE2, 3CLpro and PLpro and HR1
and TMPRSS2. RESULTS: According to the results, glecaprevir, paritaprevir,
simeprevir, ledipasvir, glycyrrhizic acid, TMC-310911, and hesperidin showed
highly favorably free binding energies with all tested target proteins.
CONCLUSION: The above-mentioned drugs can be regarded as candidates to treat
COVID-19 infections, but further study on the efficiency of these drugs is also
necessary.