Spiegel Maciej, Ciardullo Giada, Marino Tiziana, Russo Nino
Dipartimento di Chimica e Tecnologie Chimiche, Università della Calabria, Rende, Cosenza, Italy.
Department of Pharmacognosy and Herbal Medicines, Wroclaw Medical University, Wroclaw, Poland.
Front Chem. 2023 Jan 24;11:1122880. doi: 10.3389/fchem.2023.1122880. eCollection 2023.
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.
在本研究中，我们报道了对许多国家传统医学中使用的黄酮类化合物异鼠李素的一些重要化学性质的计算研究。在研究过程中，我们使用密度泛函理论（Density Functional Theory）确定了水溶液中的酸碱平衡、与•OOH自由基的可能反应途径及相应的动力学常数、铜离子的络合能力，以及超氧化物和抗坏血酸阴离子等还原剂对这些络合物的还原作用。最后，通过分子动力学（MD）和对接研究考察了异鼠李素对SARS-CoV-2主要蛋白酶的非共价抑制能力。
