An integrated method for optimized identification of effective natural inhibitors against SARS-CoV-2 3CLpro.

The current severe situation of coronavirus disease 2019 (COVID-19) caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has not been reversed and posed great threats to global health. Therefore, there is an urgent need to find out effective antiviral drugs. The 3-chymotrypsin-like protease (3CLpro) in SARS-CoV-2 serve as a promising anti-virus target due to its essential role in the regulation of virus reproduction. Here, we report an improved integrated approach to identify effective 3CLpro inhibitors from effective Chinese herbal formulas. With this approach, we identified the 5 natural products (NPs) including narcissoside, kaempferol-3-O-gentiobioside, rutin, vicenin-2 and isoschaftoside as potential anti-SARS-CoV-2 candidates. Subsequent molecular dynamics simulation additionally revealed that these molecules can be tightly bound to 3CLpro and confirmed effectiveness against COVID-19. Moreover, kaempferol-3-o-gentiobioside, vicenin-2 and isoschaftoside were first reported to have SARS-CoV-2 3CLpro inhibitory activity. In summary, this optimized integrated strategy for drug screening can be utilized in the discovery of antiviral drugs to achieve rapid acquisition of drugs with specific effects on antiviral targets.

Prediction-based analysis on power consumption gap under long-term emergency: A case in China under COVID-19.

With the coronavirus pandemic wreathing havoc around the world, power industry has been hit hard due to the proposal of lockdown policies. However, the impact of lockdowns and shutdowns on the power system in different regions as well as periods of the pandemic can hardly be reflected on the foundation of current studies. In this paper, a prediction-based analysis method is developed to point out the electricity consumption gap resulted from the pandemic situation. The core of this method is a novel optimized grey prediction model, namely Rolling IMSGM(1,1) (Rolling Mechanism combined with grey model with initial condition as Maclaurin series), which achieves better prediction results in the face of long-term emergencies. A novel initial condition is adopted to track data with various characteristics in the form of higher-order polynomials, which are then determined by intelligent algorithms to realize accurate fitting. Historical power consumption data in China are utilized to carry out the monthly forecasts during COVID-19. Compared with other competitive models' prediction results, the superiority of IMSGM(1,1) are demonstrated. Through analyzing the gap between predicted consumption values and the actual data, it can be found that the impact of the pandemic on electricity varies in different periods, which is related to its severity and the local lockdown policies. This study helps to understand the impact on power industry in the face of such an emergency intuitively so as to respond to possible future events.