Ocean University of China

About: Ocean University of China is a education organization based out in Qingdao, China. It is known for research contribution in the topics: Population & Sea surface temperature. The organization has 27604 authors who have published 27886 publications receiving 440181 citations. The organization is also known as: Zhōngguó Hǎiyáng Dàxué & OUC.

Identify potent SARS-CoV-2 main protease inhibitors via accelerated free energy perturbation-based virtual screening of existing drugs.

Abstract: The COVID-19 pandemic caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has become a global crisis. There is no therapeutic treatment specific for COVID-19. It is highly desirable to identify potential antiviral agents against SARS-CoV-2 from existing drugs available for other diseases and thus repurpose them for treatment of COVID-19. In general, a drug repurposing effort for treatment of a new disease, such as COVID-19, usually starts from a virtual screening of existing drugs, followed by experimental validation, but the actual hit rate is generally rather low with traditional computational methods. Here we report a virtual screening approach with accelerated free energy perturbation-based absolute binding free energy (FEP-ABFE) predictions and its use in identifying drugs targeting SARS-CoV-2 main protease (Mpro). The accurate FEP-ABFE predictions were based on the use of a restraint energy distribution (RED) function, making the practical FEP-ABFE-based virtual screening of the existing drug library possible. As a result, out of 25 drugs predicted, 15 were confirmed as potent inhibitors of SARS-CoV-2 Mpro The most potent one is dipyridamole (inhibitory constant Ki = 0.04 µM) which has shown promising therapeutic effects in subsequently conducted clinical studies for treatment of patients with COVID-19. Additionally, hydroxychloroquine (Ki = 0.36 µM) and chloroquine (Ki = 0.56 µM) were also found to potently inhibit SARS-CoV-2 Mpro We anticipate that the FEP-ABFE prediction-based virtual screening approach will be useful in many other drug repurposing or discovery efforts.

Effect of microstructure and surface impurity segregation on the electrical and electrochemical properties of dense Al-substituted Li7La3Zr2O12

Abstract: Al-substituted Li7La3Zr2O12 (LLZO) pellets with a grain size of 100–200 μm and a relative density of 94% were prepared by conventional solid-state processing at a sintering temperature of 1100 °C, 130 °C lower than previously reported. Morphological features and the presence of impurities were evaluated by X-ray diffraction (XRD), scanning electron microscopy (SEM) and energy dispersive X-ray spectroscopy (EDS). Femtosecond Laser Induced Breakdown Spectroscopy (LIBS) was used to visualize the distribution of impurities. The results suggest that chemical composition of the powder cover strongly affects morphology and impurity formation, and that particle size control is critical to densification. These properties, in turn, strongly affect total ionic conductivity and interfacial resistance of the sintered pellets.