ABSTRACT
The main protease 3CLpro is one of the potential targets against coronavirus. Inhibiting this enzyme leads to the interruption of viral replication. Chalcone and its derivatives were reported to possess the ability to bind to 3CLpro protease in the binding pocket. This study explored an in-house database of 269 chalcones as 3CLpro inhibitors using in silico screening models, including molecular docking, molecular dynamics simulation, binding free energy calculation, and ADME prediction. C264 and C235 stand out as the two most potential structures. The top hit compound C264 was with the Jamda score of -2.8329 and the MM/GBSA binding energy mean value of -28.23 ± 3.53 kcal/mol, which was lower than the reference ligand. Despite the lower mean binding energy (-22.07 ± 3.39 kcal/mol), in-depth analysis of binding interaction suggested C235 could be another potential candidate. Further, in vitro and in vivo experiments are required to confirm the inhibitory ability. Supplementary Information: The online version contains supplementary material available at 10.1007/s11224-022-02000-3.
ABSTRACT
We report on the public health response generated by an outbreak of coronavirus disease (COVID-19) that occurred during March 2020 at Bach Mai Hospital (BMH) in Hanoi, northern Vietnam's largest hospital complex. On March 18, a total of 3 distinct clusters of COVID-19 cases were identified at BMH. Diagnosis of the initial 3 COVID-19 cases led to contact tracing, symptom screening, and testing of 495 persons and limited quarantine of affected institutes or departments. When 27 staff members in the catering company tested positive for SARS-CoV-2, the entire BMH staff (7,664 persons) was put under quarantine. Contact tracing in the community resulted in an additional 52,239 persons being quarantined. After 3 weeks, the hospital outbreak was contained; no further spread occurred in the hospital. Rapid screening of cases, extensive testing, prompt quarantine, contact tracing, and social distancing contributed to prevent community transmission in Hanoi and northern Vietnam.