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A Molecular Modeling and Molecular Dynamics Simulations Investigation of the Potential Therapeutic Applications of Main Protease Inhibitors for SARS-CoV-2
Version 1
: Received: 22 August 2023 / Approved: 22 August 2023 / Online: 22 August 2023 (07:19:37 CEST)
How to cite:
Mushebenge, A.G.; Ugbaja, S.C.; Mbatha, N.A.; Khan, R.M.; Kumalo, H.M. A Molecular Modeling and Molecular Dynamics Simulations Investigation of the Potential Therapeutic Applications of Main Protease Inhibitors for SARS-CoV-2. Preprints2023, 2023081518. https://doi.org/10.20944/preprints202308.1518.v1
Mushebenge, A.G.; Ugbaja, S.C.; Mbatha, N.A.; Khan, R.M.; Kumalo, H.M. A Molecular Modeling and Molecular Dynamics Simulations Investigation of the Potential Therapeutic Applications of Main Protease Inhibitors for SARS-CoV-2. Preprints 2023, 2023081518. https://doi.org/10.20944/preprints202308.1518.v1
Mushebenge, A.G.; Ugbaja, S.C.; Mbatha, N.A.; Khan, R.M.; Kumalo, H.M. A Molecular Modeling and Molecular Dynamics Simulations Investigation of the Potential Therapeutic Applications of Main Protease Inhibitors for SARS-CoV-2. Preprints2023, 2023081518. https://doi.org/10.20944/preprints202308.1518.v1
APA Style
Mushebenge, A.G., Ugbaja, S.C., Mbatha, N.A., Khan, R.M., & Kumalo, H.M. (2023). A Molecular Modeling and Molecular Dynamics Simulations Investigation of the Potential Therapeutic Applications of Main Protease Inhibitors for SARS-CoV-2. Preprints. https://doi.org/10.20944/preprints202308.1518.v1
Chicago/Turabian Style
Mushebenge, A.G., Rene M. Khan and Hezekiel M. Kumalo. 2023 "A Molecular Modeling and Molecular Dynamics Simulations Investigation of the Potential Therapeutic Applications of Main Protease Inhibitors for SARS-CoV-2" Preprints. https://doi.org/10.20944/preprints202308.1518.v1
Abstract
A major public health emergency has been created by the COVID-19 pandemic, which is brought on by the SARS-CoV-2 virus. Due to its crucial function in viral replication, the primary protease (Mpro) of the virus is a prime target for therapeutic research. In this study, we used molecular modeling and molecular dynamics simulations to examine the potential therapeutic uses of Mpro inhibitors for the treatment of COVID-19. Using induced fit docking and molecular dynamics simulations, we confirmed the top compounds after screening a library of compounds for their ability to bind to Mpro. Simulation interaction diagrams were used to investigate protein-ligand interactions, and MM-GBSA was used to determine binding energies. The Swiss ADME server was used to predict ADME properties. According to our findings, numerous substances are strong COVID-19 medication candidates since they have excellent ADME features and high binding affinities. This work serves as a foundation for additional experimental research and drug development initiatives aimed at Mpro.
Keywords
SARS-CoV-2; main protease; inhibitors; molecular modeling; molecular dynamics simulations; binding energy calculation; ADME properties; potential therapeutics; drug discovery
Subject
Medicine and Pharmacology, Medicine and Pharmacology
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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