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Computational screening of camostat and related compounds against human TMPRSS2: A potential treatment of COVID-19

Authors
 Tanuj Sharma  ;  Mohammad Hassan Baig  ;  Mohd Imran Khan  ;  Saqer S Alotaibi  ;  Mohammed Alorabi  ;  Jae-June Dong 
Citation
 SAUDI PHARMACEUTICAL JOURNAL, Vol.30(3) : 217-224, 2022-03 
Journal Title
SAUDI PHARMACEUTICAL JOURNAL
ISSN
 1319-0164 
Issue Date
2022-03
Keywords
Camostat ; Inhibitors ; Main protease ; Severe acute respiratory syndrome coronavirus 2
Abstract
The global coronavirus pandemic has burdened the human population with mass fatalities and disastrous socio-economic consequences. The frequent occurrence of these new variants has fueled the already prevailing challenge. There is still a necessity for highly effective small molecular agents to prevent severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) infection. Here, we targeted the human transmembrane surface protease TMPRSS2, which is essential for proteolytic activation of SARS-CoV-2. Camostat is a well-known inhibitor of serine proteases and an effective TMPRSS2 inhibitor. A virtual library of camostat-like compounds was computationally screened against the catalytic site of TMPRSS2. Following a sequential in-depth molecular docking and dynamics simulation, we report the compounds that exhibited promising efficacy against TMPRSS2. The molecular docking and MM/PBSA free energy calculation study indicates these compounds carry excellent binding affinity against TMPRSS2 and found them more effective than camostat. The study will open doors for the effective treatment of coronavirus disease 2019.
Files in This Item:
T202200859.pdf Download
DOI
10.1016/j.jsps.2022.01.005
Appears in Collections:
1. College of Medicine (의과대학) > Dept. of Family Medicine (가정의학교실) > 1. Journal Papers
Yonsei Authors
Dong, Jae June(동재준) ORCID logo https://orcid.org/0000-0002-2420-2155
URI
https://ir.ymlib.yonsei.ac.kr/handle/22282913/188324
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