Structure-based virtual screening of novel natural products as chalcone derivatives against SARS-CoV-2 Mpro.

Coronavirus disease 2019 (COVID-19), which is caused by SARS-CoV-2, has spread quickly around the world, causing a global pandemic. It has infected more than 500 million people as of April 28, 2022. Much research has been reported to stop the virus from spreading, but there are currently no approved medicines to treat COVID-19. In this work, a dataset of 142 natural products collected from various medicinal plants was used to perform structure-based virtual screening (SBVS) through the combined application of molecular docking and molecular dynamics (MD) simulation methods. First, the dataset of compounds was optimized using the density functional theory (DFT) approach. The optimized compounds were then submitted to the first screening, which was done by the pKCM web server to look for drug-likeness and the PyRx to look for binding affinity. Among the 142 natural substances, 10 compounds were selected for docking validation. Compounds that interact with CYS145 and LEU141, the essential catalytic residues, as well as compounds with binding affinities less than -8.0 kcal/mol, are considered promising anti-SARS-CoV-2 drug candidates. The top-ranked compounds were then evaluated by MD simulations and MM-GBSA method. These results could help researchers come up with new natural compounds that could be used to treat SARS-CoV-2.Communicated by Ramaswamy H. Sarma.

Breakthrough Severe COVID-19 Infection After Triple Dose Pfizer Vaccination.

The impact of COVID-19 was felt across the globe when it first emerged in December 2019. However, within a year, there was a new hope with the development and approval of mRNA vaccines. The Comirnaty and Pfizer-BioNTech BNT162b2 mRNA vaccine showed an efficacy of 95 percent in preventing COVID-19 disease. However, subsequent studies conducted on immunocompromised hosts showed the efficacy to be significantly lower than the initial reported 95 percent, making these patients prone to COVID-19 disease despite the initially recommended two doses. On Sept. 22, 2021, a third dose was approved for immunocompromised hosts. In this article, we report the case of a 67-year-old female with overlap connective tissue disease on mycophenolate mofetil who had a prolonged hospital course because of severe COVID-19 disease complicated by pulmonary embolism despite receiving three doses of the BNT162b2 mRNA vaccine.

COVID-19 and Cardiovascular Disease: A Comprehensive Review.

Coronavirus disease 2019 (COVID-19) caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) has become a pandemic that impacted the lives of billions of people worldwide. Angiotensin-converting enzyme 2 (ACE2) receptor act as a gate for viral cell entry through binding to virus S-protein. Cardiovascular patients are thought to be more susceptible to severe COVID-19 infection due to overexpression of ACE2 receptors in these patients. There is a growing body of evidence suggesting worse outcomes and increased mortality among COVID-19 patients with preexisting cardiovascular diseases. SARS-CoV-2 is capable of causing a wide range of cardiovascular diseases including myocarditis, heart failure, arrhythmia, myocardial ischemia and venous thromboembolism. Drug-disease interaction in COVID-19 patients with preexisting cardiovascular conditions has become a major concern. In this review, we discuss different aspects of the relationship between COVID-19 and the cardiovascular system along with a brief pharmacological overview.

Post COVID-19 Large Atrial Thrombus Found Incidentally.

BACKGROUND: Coronavirus disease 2019 (COVID-19) has become a leading cause of morbidity and mortality worldwide. One of the major complications of COVID-19 infection is the hypercoagulability state. Cardiac thrombi and venous thromboembolism (VTE) have been documented with severe COVID-19 infection. We present a case of large right atrial (RA) thrombus in transit incidentally diagnosed following a mild COVID-19 in a previously vaccinated patient. CASE SUMMARY: An 85-year-old male presented to the emergency department two weeks following resolution of a mild COVID-19 infection due to an incidentally discovered large RA thrombus. Computed tomography with angiography of the chest was positive for acute pulmonary thromboembolic disease with large clot burden and findings consistent with right heart strain. The patient remained hemodynamically stable and was successfully managed with anticoagulation. CONCLUSION: RA thrombi and VTE can occur in patients with mild COVID-19 infection and in the setting of full COVID-19 vaccination. Echocardiography is a useful imaging modality in this patient population.