Computer‑aided discovery, design, and investigation of COVID‑19 therapeutics

Tzu Chi Medical Journal

article

Chun‑Chun Chang¹  Hao‑Jen Hsu³  Tien‑Yuan Wu⁴  Je‑Wen Liou² 

[1] Department of Laboratory Medicine, Hualien Tzu Chi Hospital, Buddhist Tzu Chi Medical Foundation;Department of Laboratory Medicine and Biotechnology, Tzu Chi University;Department of Life Sciences, Tzu Chi University;Department of Pharmacology, School of Medicine, Tzu Chi University;Department of Biochemistry, School of Medicine, Tzu Chi University

关键词: Bioinformatics;    Coronavirus disease 2019;    Molecular docking;    Molecular dynamics simulations;    Severe acute respiratory syndrome coronavirus 2 severe symptoms account for only <20%;    and the;   

DOI  :  10.4103/tcmj.tcmj_318_21

来源: Wolters Kluwer Medknow Publications

【 摘 要 】

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.

【 授权许可】

Unknown