Unveiling the Inhibitory Potentials of Peptidomimetic Azanitriles and Pyridyl Esters towards SARS-CoV-2 Main Protease: A Molecular Modelling Investigation

Unveiling the Inhibitory Potentials of Peptidomimetic Azanitriles and Pyridyl Esters towards SARS-CoV-2 Main Protease: A Molecular Modelling Investigation

The severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) is responsible for COVID-19, which was declared a global pandemic in March 2020 by the World Health Organization (WHO). Since SARS-CoV-2 main protease plays an essential role in the virus’s life cycle, the design of small drug molecule...

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Bibliographic Details
Main Authors: Aganze G. Mushebenge, Samuel C. Ugbaja, Sphamandla E. Mtambo, Thandokuhle Ntombela, Joy I. Metu, Oludotun Babayemi, Joy I. Chima, Patrick Appiah-Kubi, Adeshina I. Odugbemi, Mthobisi L. Ntuli, Rene Khan, Hezekiel M. Kumalo
Format: Article
Language:English
Published: MDPI AG 2023-03-01
Series:Molecules
Subjects:
SARS-CoV-2 main protease
ADME
binding free energy
molecular dynamics simulations
Online Access:https://www.mdpi.com/1420-3049/28/6/2641

Internet

https://www.mdpi.com/1420-3049/28/6/2641

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