ABSTRACT
In the present work, we report a computational study on some important chemical properties of the flavonoid isorhamnetin, used in traditional medicine in many countries. In the course of the study we determined the acid-base equilibria in aqueous solution, the possible reaction pathways with the â¢OOH radical and the corresponding kinetic constants, the complexing capacity of copper ions, and the reduction of these complexes by reducing agents such as superoxide and ascorbic anion by using density functional level of theory Density Functional Theory. Finally, the non-covalent inhibition ability of the SARS-CoV-2 main protease enzyme by isorhamnetin was examined by molecular dynamics (MD) and docking investigation.
ABSTRACT
In the present work, we report a computational study on some important chemical properties of the flavonoid isorhamnetin, used in traditional medicine in many countries. In the course of the study we determined the acid-base equilibria in aqueous solution, the possible reaction pathways with the •OOH radical and the corresponding kinetic constants, the complexing capacity of copper ions, and the reduction of these complexes by reducing agents such as superoxide and ascorbic anion by using density functional level of theory Density Functional Theory. Finally, the non-covalent inhibition ability of the SARS-CoV-2 main protease enzyme by isorhamnetin was examined by molecular dynamics (MD) and docking investigation.
ABSTRACT
Objectives: The aim of this review is to summarize the most relevant scientific discoveries regarding SARS- CoV-2 virus infection, with the special emphasis put on its pathophysiology and way of treatment. Methods: In November 2020, the research articles have been collected and examined manually to pick the most relevant. In case of fresh topics, e.g. vaccines, we have performed searching using adequate keywords. Preliminary analysis was conducted on 200 manuscripts. Results: Among them 59 papers were out-of-scope, and thus were rejected from the further elaboration. Another 25 papers were rebuffed because they presented topics, that have been extensively described in the already included papers. Basing on the 29 papers we have estimated ratio of observed SARS-CoV-2 infection clinical manifestations and comorbidities among hospitalized patients. 12 papers let us evaluate frequencies of deviations within laboratory markers concentrations, as well as weighted average of the laboratory tests results. Conclusion: Due to the significant infectivity of the virus and its harmfulness towards organism further studies are required to find accurate way of the disease treatment and suspending its spreading.