Computers in biology and medicine
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Severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2) has caused worldwide pandemic and is responsible for millions of worldwide deaths due to -a respiratory disease known as COVID-19. In the search for a cure of COVID-19, drug repurposing is a fast and cost-effective approach to identify anti-COVID-19 drugs from existing drugs. The receptor binding domain (RBD) of the SARS-CoV-2 spike protein has been a main target for drug designs to block spike protein binding to ACE2 proteins. ⋯ The binding stability of the 18 drugs were further investigated using MD simulations. Encouragingly, 6 drugs exhibited stable binding with RBD at the ACE2-RBD interface and 3 of them (gonadorelin, fondaparinux and atorvastatin) showed significantly enhanced binding after the MD simulations. Our study shows that flexibility modeling of SARS-CoV-2 RBD using MD simulation is of great help in identifying novel agents which might block the interaction between human ACE2 and the SARS-CoV-2 RBD for inhibiting the virus infection.
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The volume of daily patient arrivals at Emergency Departments (EDs) is unpredictable and is a significant reason of ED crowding in hospitals worldwide. Timely forecast of patients arriving at ED can help the hospital management in early planning and avoiding of overcrowding. Many different ED patient arrivals forecasting models have previously been proposed by using time series analysis methods. ⋯ Among the three models, CNN outperformed for short-term (3 days in advance) patient arrivals prediction with Mean Absolute Percentage Error (MAPE) of 9.24% and LSTM performed better for moderate-term (7 days in advance) patient arrivals prediction with MAPE of 8.91% using weather forecast information. Whereas, LSTM model outperformed with MAPE of 8.04% compared to 9.53% by CNN and 10.10% by RF model for current day prediction of patient arrivals using 3 days past weather information. Thus, for short-term ED patient arrivals forecasting, DNN-based model performed better compared to RF regressor ML-based model.