Computational investigation on the antioxidant activities and on the Mpro SARS-CoV-2 non-covalent inhibition of isorhamnetin
Frontiers in Chemistry, 2023•frontiersin.org
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 …
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 …
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.
Frontiers以上显示的是最相近的搜索结果。 查看全部搜索结果