Discovery of novel TMPRSS2 inhibitors for COVID-19 using in silico fragment-based drug design, molecular docking, molecular dynamics, and quantum mechanics studies

Discovery of novel TMPRSS2 inhibitors for COVID-19 using in silico fragment-based drug design, molecular docking, molecular dynamics, and quantum mechanics studies

The global expansion of COVID-19 and the mutations of severe acute respiratory syndrome coronavirus necessitate quick development of treatment and vaccination. Because the androgen-responsive serine protease TMPRSS2 is involved in cleaving the SARS-CoV-2 spike protein allowing the virus to enter the...

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Bibliographic Details
Main Authors: Abdulrahim A. Alzain, PhD, Fatima A. Elbadwi, Fatima O. Alsamani
Format: Article
Language:English
Published: Elsevier 2022-01-01
Series:Informatics in Medicine Unlocked
Subjects:
SARS-CoV-2
TMPRSS2
Fragment-based drug design
Homology modeling
Docking
Molecular dynamics
Online Access:http://www.sciencedirect.com/science/article/pii/S2352914822000247

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