ABSTRACT
CONTEXT: In the replication of SARS-CoV-2, the main protease (Mpro/3CLpro) is significant. It is conserved in a number of novel coronavirus variations, and no known human proteases share its cleavage sites. Therefore, 3CLpro is an ideal target. In the report, we screened five potential inhibitors (1543, 2308, 3717, 5606, and 9000) of SARS-CoV-2 Mpro through a workflow. The calculation of MM-GBSA binding free energy showed that three of the five potential inhibitors (1543, 2308, 5606) had similar inhibitor effects to X77 against Mpro of SARS-CoV-2. In conclusion, the manuscript lays the groundwork for the design of Mpro inhibitors. METHODS: In the virtual screening phase, we used structure-based virtual screening (Qvina2.1) and ligand-based virtual screening (AncPhore). In the molecular dynamic simulation part, we used the Amber14SB + GAFF force field to perform molecular dynamic simulation of the complex for 100 ns (Gromacs2021.5) and performed MM-GBSA binding free energy calculation according to the simulation trajectory.
Subject(s)
COVID-19 , Molecular Dynamics Simulation , Humans , SARS-CoV-2 , Pharmacophore , Endopeptidases , Molecular Docking Simulation , Protease Inhibitors/pharmacologyABSTRACT
BACKGROUND: The COVID-19 (coronavirus disease 2019) pandemic continues to have an immense impact on the world at large. COVID-19 patients who meet the discharge criteria, may subsequently exhibit positive viral RNA test results upon subsequent evaluation. This phenomenon has been a major source of research and public health interest, and poses a major challenge to COVID-19 prevention, treatment, and standardized patient management. METHODS: We will search the PubMed, MEDLINE, Embase, Cochrane Clinical Trials Database, China National Knowledge Infrastructure, Wanfang Database, Chinese Science Journal Database, and China Biology Medicine databases for all studies published as of November 2021. Data will be extracted independently by two researchers according to the eligibility criteria. Finally, RevMan 5.3.0 will be implemented for statistical analyses. RESULTS: The results of this study will show the prevalence and risk factors associated with repeat positive SARS-CoV-2 nucleic acid test results among discharged COVID-19 patients. CONCLUSIONS: This study will provide a reliable evidence-based for the prevalence and risk factors associated with repeat positive SARS-CoV-2 nucleic acid test results among discharged COVID-19 patients. TRIAL REGISTRATION NUMBER: CRD42021272447.
Subject(s)
COVID-19 , Patient Discharge , SARS-CoV-2/isolation & purification , COVID-19 Nucleic Acid Testing , Humans , Meta-Analysis as Topic , Prevalence , Risk Factors , SARS-CoV-2/genetics , Systematic Reviews as TopicABSTRACT
BACKGROUND: The coronavirus disease 2019 (COVID-19) outbreak began in late 2019 and spread rapidly throughout China and then the rest of the world. COVID-19 is a serious respiratory disease and many patients' exhibit varying levels of persistent parenchymal lung damage. However, there is currently a lack of effective rehabilitation treatments for COVID-19 patients with lung damage. Several clinical trials have shown that Liuzijue Qigong (LQG) can enhance the strength of respiratory muscles and overall quality of life. In this study, a meta-analysis approach was used to assess the effects of LQG on the lung function of COVID-19 patients during disease recovery. METHODS: Eight databases will be explored for relevant investigations including China National Knowledge Infrastructure, Wanfang, VIP, China Biology Medicine, EMBASE, PubMed, Web of Science, and the Cochrane Library. All databases will be explored for articles published from inception through July 2021. Data will be extracted independently by 2 researchers according to the eligibility criteria. Finally, RevMan 5.3.0 will be implemented for statistical analyses. RESULTS: The results of this study will show the effects of LQG on the lung function of COVID-19 patients during disease recovery and will be submitted to a peer-reviewed journal for publication. CONCLUSIONS: This study will provide reliable evidence based on the effects of LQG on the lung function of COVID-19 patients during disease recovery. TRIAL REGISTRATION NUMBER: CRD42021268102.