<italic toggle="yes">In Silico</italic> Structure-Based Repositioning of Approved Drugs for Spike Glycoprotein S2 Domain Fusion Peptide of SARS-CoV-2: Rationale from Molecular Dynamics and Binding Free Energy Calculations

<italic toggle="yes">In Silico</italic> Structure-Based Repositioning of Approved Drugs for Spike Glycoprotein S2 Domain Fusion Peptide of SARS-CoV-2: Rationale from Molecular Dynamics and Binding Free Energy Calculations

ABSTRACT The membrane-anchored spike (S) protein of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has a pivotal role in directing the fusion of the virus particle mediated by the host cell receptor angiotensin-converting enzyme 2 (ACE-2). The fusion peptide region of the S protein S2...

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Auteurs principaux: Nishant Shekhar, Phulen Sarma, Manisha Prajapat, Pramod Avti, Hardeep Kaur, Anupam Raja, Harvinder Singh, Anusuya Bhattacharya, Saurabh Sharma, Subodh Kumar, Ajay Prakash, Bikash Medhi
Format: article
Langue:EN
Publié: American Society for Microbiology 2020
Sujets:
severe acute respiratory syndrome coronavirus 2
fusion peptide
molecular dynamics simulation
molecular mechanics/generalized Born model and solvent accessibility
S2 fusion peptide-containing domain
coronavirus
Microbiology
QR1-502
Accès en ligne:https://doaj.org/article/fc81ab84c980417386b1d92ad1e80a48
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https://doaj.org/article/fc81ab84c980417386b1d92ad1e80a48

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