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Biomed J ; 44(6 Suppl 1): S15-S24, 2021 12.
Article in English | MEDLINE | ID: covidwho-1556276


BACKGROUND: Coronavirus disease 2019 (COVID-19) is caused by a novel virus that is responsible for the largest pandemic in recent times. Although numerous studies have explored methods to cope with COVID-19 and targeted drugs and vaccines have been developed, the spread of disease remains rapid due to the high infectivity and mutation capability of SARS-CoV-2, the causative virus of COVID-19. Therefore, there is an urgent necessity to seek more efficient treatments and approaches to combat the disease. METHODS: In this study, molecular docking was used to predict the binding of different lipopeptides, which exhibit significant biological functions, to the RNA-dependent RNA polymerase (also known as nsp12) of SARS-CoV-2, the central component of coronaviral replication and transcription machinery. RESULTS: The results showed that seven lipopeptides bound to nsp12 at the same location as the FDA-approved drug remdesivir, with higher affinities. Notably, iron-chelating ferrocin A (ferrocin A-iron complex [FAC]) bound to nsp12 most tightly, releasing up to 9.1 kcal mol-1 of free energy. Protein-ligand interaction analysis revealed that FAC formed four hydrogen bonds, two hydrophobic interactions, and three salt bridges with nsp12. These active amino acids are mainly distributed in the fingers and thumb subdomains of nsp12 and are highly conserved. CONCLUSIONS: Our findings suggest that the abovementioned lipopeptides can tightly bind to nsp12, and thus represent promising drug candidates for anti-coronaviral treatments with the potential to fight SARS-CoV-2.

COVID-19 , Antiviral Agents/pharmacology , Humans , Lipopeptides/pharmacology , Molecular Docking Simulation , RNA-Dependent RNA Polymerase , SARS-CoV-2
Healthcare (Basel) ; 8(4)2020 Dec 03.
Article in English | MEDLINE | ID: covidwho-963170


(1) Background: This study sought to explore how the novel coronavirus (COVID-19) pandemic affected the echocardiography (TTE) laboratory operations at a high volume medical center in New York City. Changes in cardiac imaging study volume, turn-around time, and abnormal findings were analyzed and compared to a pre-pandemic period. (2) Methods: Volume of all cardiac imaging studies and TTE reports between 11 March 2020 to 5 May 2020 and the same calendar period in 2019 were retrospectively identified and compared. (3) Results: During the pandemic, our center experienced a 46.72% reduction in TTEs, 82.47% reduction in transesophageal echocardiograms, 83.16% reduction in stress echo, 70.32% reduction in nuclear tests, 46.25% reduction in calcium score, 73.91% reduction in coronary computed tomography angiography, and 87.23% reduction in cardiac magnetic resonance imaging. TTE findings were overall similar between 2020 and 2019 (all p ≥ 0.05), except for a significantly higher right ventricular systolic pressure in 2020 (39.8 ± 14.2 vs. 34.6 ± 11.2 mmHg, p = 0.012). (4) Conclusions: Despite encountering an influx of critically ill patients, our hospital center experienced a reduction in the number of cardiac imaging studies, which likely represents a change in both patient mindset and physician management approach.