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Screening of drug databank against WT and mutant main protease of SARS-CoV-2 : towards finding potential compound for repurposing against COVID-19
Joint Authors
Baig, Muhammad Hasan
Sharma, Tanuj
Abu Hasharat, Muhammad
Dong, Jae June
Alam, Muhammad Muhtab
Irfan, Safiah
Source
Saudi Journal of Biological Sciences
Issue
Vol. 28, Issue 5 (31 May. 2021), pp.3152-3159, 8 p.
Publisher
Publication Date
2021-05-31
Country of Publication
Saudi Arabia
No. of Pages
8
Main Subjects
Pharmacy, Health & Medical Sciences
Abstract EN
Although several pharmacological agents are under investigation to be repurposed as therapeutic against COVID-19, not much success has been achieved yet.
So, the search for an effective and active option for the treatment of COVID-19 is still a big challenge.
The Spike protein (S), RNA-dependent RNA polymerase (RdRp), and Main protease (Mpro) are considered to be the primary therapeutic drug target for COVID-19.
In this study we have screened the drugbank compound library against the Main Protease.
But our search was not limited to just Mpro.
Like other viruses, SARS-CoV-2, have also acquired unique mutations.
These mutations within the active site of these target proteins may be an important factor hindering effective drug candidate development.
In the present study we identified important active site mutations within the SARS-CoV-2 Mpro (Y54C, N142S, T190I and A191V).
Further the drugbank database was computa- tionally screened against Mpro and the selected mutants.
Finally, we came up with the common mole- cules effective against the wild type (WT) and all the selected Mpro.
The study found Imiglitazar, was found to be the most active compound against the wild type of Mpro.
While PF-03715455 (Y54C), Salvianolic acid A (N142S and T190I), and Montelukast (A191V) were found to be most active against the other selected mutants.
It was also found that some other compounds such as Acteoside, 4-Amino- N- {4-[2-(2,6-Dimethyl-Phenoxy)-Acetylamino]-3-Hydroxy-1-Isobutyl-5-Phenyl-Pentyl}-Benzamide, PF-00610355, 4-Amino-N-4-[2-(2,6-Dimethyl-Phenoxy)-Acetylamino]-3-Hydroxy-1-Isobutyl-5-Phenyl- Pentyl}-Benzamide and Atorvastatin were showing high efficacy against the WT as well as other selected mutants.
We believe that these molecules will provide a better and effective option for the treatment of COVID-19 clinical manifestations.
American Psychological Association (APA)
Sharma, Tanuj& Abu Hasharat, Muhammad& Baig, Muhammad Hasan& Dong, Jae June& Alam, Muhammad Muhtab& Ahmad, Irfan Ahmad Mahmud…[et al.]. 2021. Screening of drug databank against WT and mutant main protease of SARS-CoV-2 : towards finding potential compound for repurposing against COVID-19. Saudi Journal of Biological Sciences،Vol. 28, no. 5, pp.3152-3159.
https://search.emarefa.net/detail/BIM-1419249
Modern Language Association (MLA)
Ahmad, Irfan Ahmad Mahmud…[et al.]. Screening of drug databank against WT and mutant main protease of SARS-CoV-2 : towards finding potential compound for repurposing against COVID-19. Saudi Journal of Biological Sciences Vol. 28, no. 5 (2021), pp.3152-3159.
https://search.emarefa.net/detail/BIM-1419249
American Medical Association (AMA)
Sharma, Tanuj& Abu Hasharat, Muhammad& Baig, Muhammad Hasan& Dong, Jae June& Alam, Muhammad Muhtab& Ahmad, Irfan Ahmad Mahmud…[et al.]. Screening of drug databank against WT and mutant main protease of SARS-CoV-2 : towards finding potential compound for repurposing against COVID-19. Saudi Journal of Biological Sciences. 2021. Vol. 28, no. 5, pp.3152-3159.
https://search.emarefa.net/detail/BIM-1419249
Data Type
Journal Articles
Language
English
Notes
Includes bibliographical references : p. 3158-3159
Record ID
BIM-1419249