The year 2020 is destined to become our unforgettable memory. The sudden outbreak of the coronavirus disease 2019 (COVID-19) interrupts people’s normal life and work rhythm, and spreads very quickly.
In this context, Pilot National Laboratory for Marine Science and Technology (Qingdao) (QNLM), the launching institution of the International Marine Science Popularization Alliance (IMSPA), has made immediate response and started emergency R & D tasks based on its three-dimensional structure database for marine natural products, the first in the world. QNLM has also collected molecular structure information of about 74,382 nature products that can obtain compound entities, from Ocean University of China, Peking University, Zhejiang University, South China Sea Institute of Oceanology, Chinese Academy of Sciences, Institute of Microbiology, Chinese Academy of Sciences, Marine Biomedical Research Institute of Qingdao and many other universities and research institutes.
Researchers in QNLM take the initiative to conduct virtual screening of drugs for several important antiviral targets. They plan to use the “full-chain innovative drug research and development system coupled with intelligent high-performance computing (iHPC) and biological assay” to conduct virtual screening of drugs such as molecular docking and molecular dynamics simulation for these natural product molecules, listed drugs and active ingredients of traditional Chinese medicine. WANG Xin, a scientist at QNLM, said: “Three years ago, the supercomputing Internet, QNLM''s prospective layout, was used to build a ‘marine drug screening technology system based on the coupling of iHPC and biological assay.’ Taking this advantage, the powerful computing capability will soon contribute more than 7 virtual models of anti-novel coronavirus for drug screening of 150 scientific research institutions around the world. Now some of the old drugs that have been calculated and verified have been used in the clinical treatment of COVID-19. At present, QNLM intends to include the development of antiviral drugs in marine drug development into its plan and will gradually deploy resources around the improvement of the technical system. ”
To accelerate drug screening on COVID-19, QNLM has shared these target models with the world (http://ncovtarget.qnlm.ac/web/hm/lg/glg). In just a few days, nearly a hundred universities, pharmaceutical companies and research institutes in China and the world over joined the drug screening. At present, molecular docking and molecular dynamics simulation computing for the viral targets are underway. It is predicted that more than 2,000 emerging compounds will be obtained, and the biological assays at the molecular and cell level will be accelerated. QNLM will speed up the sharing of these data to advance the research and development of drugs for prevention and control of COVID-19 and make its own contribution in the fight with the virus.