Supporting tables for flavonoids inhibition of dengue virus envelope protein

In this study, we made a database of flavonoids based on literature reports on their antiviral activity, structural diversity, and drug-likeness profiles. The main goal was to explore the inhibitory effects of flavonoids against an envelope inhibitor among the tested molecules. By utilizing molecular docking, molecular dynamics simulations, and free energy calculations, we predict where the flavonoids bind to the E protein structure, assess their interaction and stability in the orthosteric site, and determine the drug-likeness properties of flavonoids.

本研究基于已发表文献中关于黄酮类化合物（flavonoids）的抗病毒活性、结构多样性及成药性特征的相关报道，构建了黄酮类化合物数据库。本研究的核心目标为探究在所测试的分子中，黄酮类化合物对一种包膜抑制剂的抑制作用。本研究借助分子对接、分子动力学模拟及自由能计算技术，预测黄酮类化合物与E蛋白结构的结合位点，评估其在正构位点（orthosteric site）中的相互作用与稳定性，并确定黄酮类化合物的成药性特征。