Version 1
: Received: 2 September 2024 / Approved: 2 September 2024 / Online: 2 September 2024 (09:51:24 CEST)
How to cite:
Alagawani, I.; Wang, F. In Silico Development of SARS-CoV-2 Non-covalent Mpro Inhibitors: A Review. Preprints2024, 2024090073. https://doi.org/10.20944/preprints202409.0073.v1
Alagawani, I.; Wang, F. In Silico Development of SARS-CoV-2 Non-covalent Mpro Inhibitors: A Review. Preprints 2024, 2024090073. https://doi.org/10.20944/preprints202409.0073.v1
Alagawani, I.; Wang, F. In Silico Development of SARS-CoV-2 Non-covalent Mpro Inhibitors: A Review. Preprints2024, 2024090073. https://doi.org/10.20944/preprints202409.0073.v1
APA Style
Alagawani, I., & Wang, F. (2024). In Silico Development of SARS-CoV-2 Non-covalent Mpro Inhibitors: A Review. Preprints. https://doi.org/10.20944/preprints202409.0073.v1
Chicago/Turabian Style
Alagawani, I. and Feng Wang. 2024 "In Silico Development of SARS-CoV-2 Non-covalent Mpro Inhibitors: A Review" Preprints. https://doi.org/10.20944/preprints202409.0073.v1
Abstract
Coronaviruses (CoVs) have recently emerged as significant causes of respiratory disease outbreaks. The novel coronavirus pneumonia of 2019, known as COVID-19, are highly infectious and triggered by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). Understanding virus-host interactions and molecular targets in host cell death signalling is crucial for treatment development. Small natural compounds like celastrol and curcumin, acting as proteasome inhibitors, can potentially modify NF-κB signalling for treating SARS-CoV-2 infections. Various natural constituents, including alkaloids, flavonoids, terpenoids, diarylheptanoids, and anthraquinones, inhibit viral infection, progression, and amplification of coronaviruses. Derived from medicinal herbs, these compounds possess anti-inflammatory and antiviral properties, impacting the viral life cycle, including entry, replication, assembly, and release of COVID-19 virions. This review focuses on the development of small molecules of non-covalent inhibitors targeting the Main Protease (Mpro, also called 3CLpro) enzyme of SARS-CoV-2. It highlights the design using molecular dynamics (MD) studies and computational methods for further improvements in Mpro inhibitor design. The in-silico approach, which is pivotal in this process, provides an accelerated virtual avenue for exploring and developing potential inhibitors, representing the latest advancements in drug design.
Keywords
SARS-CoV-2 virus inhibitors; main protease (Mpro); non-covalent inhibitors; molecular dynamics simulation; in silico analysis.
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.
