Whether Molecular Dynamics Methods Can Explain Different Activities of Stereoisomers Against Respiratory Syncytial Virus or Not?,Journal of Structural Chemistry

当前位置： X-MOL 学术 › J. Struct. Chem. › 论文详情

Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)

Whether Molecular Dynamics Methods Can Explain Different Activities of Stereoisomers Against Respiratory Syncytial Virus or Not?
Journal of Structural Chemistry ( IF 0.8 ) Pub Date : 2024-02-09 , DOI: 10.1134/s0022476624010086
S. S. Borisevich , K. P. Volcho , N. F. Salakhutdinov

Abstract

The antiviral activity of monoterpene-aryl coumarin conjugates depends on the absolute configuration of the monoterpene moiety, which seems to be due to different arrangements of compounds at the binding site of the F-protein of respiratory syncytial virus - the supposed target for these compounds. Molecular dynamics and metadynamics methods make it possible to estimate the difference in the nature of the interaction between stereoisomers and key amino acid residues of the binding site and to explain their different antiviral activity.

更新日期：2024-02-09

点击分享查看原文

点击收藏

阅读更多本刊最新论文本刊介绍/投稿指南

全部期刊列表>>