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Computer-aided discovery, design, and investigation of COVID-19 therapeutics
Chun-Chun Chang1,2, Hao-Jen Hsu3, Tien-Yuan Wu4
1Department of Laboratory Medicine, Hualien Tzu Chi Hospital, Buddhist Tzu Chi Medical Foundation, Hualien, Taiwan.
Abstract:
Coronavirus disease 2019 (COVID-19) pandemic is currently the most serious public health threat faced by mankind. Thus, the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2), which causes COVID-19, is being intensively investigated. Several vaccines are now available for clinical use. However, owing to the highly mutated nature of RNA viruses, the SARS-CoV-2 is changing at a rapid speed. Breakthrough infections by SARS-CoV-2 variants have been seen in vaccinated individuals. As a result, effective therapeutics for treating COVID-19 patients is urgently required. With the advance of computer technology, computational methods have become increasingly powerful in the biomedical research and pharmaceutical drug discovery. The applications of these techniques have largely reduced the costs and simplified processes of pharmaceutical drug developments. Intensive and extensive studies on SARS-CoV-2 proteins have been carried out and three-dimensional structures of the major SARS-CoV-2 proteins have been resolved and deposited in the Protein Data Bank. These structures provide the foundations for drug discovery and design using the structure-based computations, such as molecular docking and molecular dynamics simulations. In this review, introduction to the applications of computational methods in the discovery and design of novel drugs and repurposing of existing drugs for the treatments of COVID-19 is given. The examples of computer-aided investigations and screening of COVID-19 effective therapeutic compounds, functional peptides, as well as effective molecules from the herb medicines are discussed.
Insights
Computational methods accelerate drug discovery for COVID-19. Structure-based drug design and repurposing of existing drugs, including herbal medicines, offer promising therapeutic strategies against SARS-CoV-2 variants.
Area of Science:
- Biomedical Research
- Computational Chemistry
- Drug Discovery
Background:
- The COVID-19 pandemic, caused by SARS-CoV-2, necessitates urgent development of effective therapeutics.
- Rapid mutation of SARS-CoV-2 leads to breakthrough infections in vaccinated individuals, highlighting the need for diverse treatment options.
- Advancements in computational technology offer powerful tools for accelerating pharmaceutical research and drug development.
Purpose of the Study:
- To review the application of computational methods in discovering and designing novel drugs for COVID-19 treatment.
- To explore the repurposing of existing drugs as potential therapeutics against SARS-CoV-2.
- To discuss computer-aided strategies for identifying effective compounds, peptides, and herbal medicines.
Main Methods:
- Structure-based computational approaches, including molecular docking and molecular dynamics simulations.
- Utilizing resolved three-dimensional structures of major SARS-CoV-2 proteins from the Protein Data Bank.
- Screening of potential therapeutic compounds, functional peptides, and herbal medicine-derived molecules.
Main Results:
- Computational methods significantly reduce costs and simplify pharmaceutical drug development processes.
- Structure-based computations provide a foundation for rational drug design against SARS-CoV-2.
- Computer-aided investigations have identified potential therapeutic candidates for COVID-19.
Conclusions:
- Computational methods are crucial for efficient drug discovery and development in response to the COVID-19 pandemic.
- Structure-based drug design and drug repurposing are vital strategies for combating SARS-CoV-2.
- The integration of computational approaches with traditional medicine offers novel avenues for COVID-19 therapeutics.
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