Molecular Dynamic Simulation Search for Possible Amphiphilic Drug Discovery for Covid-19

Molecular Dynamic Simulation Search for Possible Amphiphilic Drug Discovery for Covid-19

To determine whether quaternary ammonium (k21) binds to Severe Acute Respiratory Syndrome–Coronavirus 2 (SARS-CoV-2) spike protein via computational molecular docking simulations, the crystal structure of the SARS-CoV-2 spike receptor-binding domain complexed with ACE-2 (PDB ID: 6LZG) was downloaded...

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Bibliographic Details
Main Authors: Umer Daood, Divya Gopinath, Malikarjuna Rao Pichika, Kit-Kay Mak, Liang Lin Seow
Format: Article
Language:English
Published: MDPI AG 2021-04-01
Series:Molecules
Subjects:
quaternary ammonium
amphiphile
docking
k21 spike
fit pose
Covid-19
Online Access:https://www.mdpi.com/1420-3049/26/8/2214

Internet

https://www.mdpi.com/1420-3049/26/8/2214

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