Apple polyphenols attenuate the binding ability of angiotensin converting enzyme 2 to viral proteins: Computer simulation and in vitro experiments. (December 2022)

• Record Type: Journal Article
• Authors: Pu, Yijing; He, Xu; Chen, Luyao; Wang, Hongxuan; Ma, Yuxia; Jiang, Weibo
• Is Part Of: Food bioscience. Volume 50:Part A(2022)
• Publication Date: 2022-12
• Subjects: Apple polyphenols -- RBD protein -- ACE2 antibodies -- Molecular docking simulation -- Molecular dynamics simulation; Food -- Biotechnology -- Periodicals; Food -- Research -- Periodicals; Aliments -- Biotecnologia -- Revistes; Aliments -- Investigació -- Revistes; Food -- Biotechnology; Food -- Research; Revistes electròniques; Periodicals; 664.005
• DOI: 10.1016/j.fbio.2022.102090
• Languages: English
• ISSNs: 2212-4292

Abstract

Abstract: To investigate the effects of apple polyphenols on ACE2 and its antibody binding, computer simulation and experiments in vitro were conducted. The results of molecular docking and molecular dynamics showed that apple polyphenols had a good binding effect on RBD and RBD-ACE2 complex. Fluorescence analysis exhibited that the three main apple polyphenols had a fluorescence quenching effect on the ACE2 antibodies, and the quenching mechanism was static. The results of the circular dichroism experiment suggested that apple polyphenols could change the secondary structure of the ACE2 antibodies. Western blot results displayed that apple polyphenols inhibited the binding of ACE2 and its antibodies. This study confirmed that apple polyphenols could bind ACE2 antibodies in vitro. Therefore, it is speculated that apple polyphenols have similar effects on a class of proteins with similar ACE2 recognition sites, which may potentially inhibit viral protein and ACE2 recognition, thus preventing viruses from entering host cells. Graphical abstract: Image 1 Highlights: 1, Polyphenol compounds rich in apples had a good binding ability with RBD and ACE2-RBD complex. 2, Apple polyphenols could quench the fluorescence of ACE2 antibody by static quenching. 3, pple polyphenols bound to antibodies to ACE2, thereby inhibiting the recognition of ACE2 and its antibodies. 4, Apple polyphenols may have a potential inhibitory effect on viruses targeting ACE2 for host recognition.