作者
Trina Ekawati Tallei, Fatimawali, Afriza Yelnetty, Rinaldi Idroes, Diah Kusumawaty, Talha Bin Emran, Talha Zahid Yesiloglu, Wolfgang Sippl, Shafi Mahmud, Taha Alqahtani, Ali M Alqahtani, Saeed Asiri, Mohammed Rahmatullah, Rownak Jahan, Md Arif Khan, Ismail Celik
发表日期
2021/8/20
期刊
Frontiers in Pharmacology
卷号
12
页码范围
717757
出版商
Frontiers Media SA
简介
The rapid spread of a novel coronavirus known as SARS-CoV-2 has compelled the entire world to seek ways to weaken this virus, prevent its spread and also eliminate it. However, no drug has been approved to treat COVID-19. Furthermore, the receptor-binding domain (RBD) on this viral spike protein, as well as several other important parts of this virus, have recently undergone mutations, resulting in new virus variants. While no treatment is currently available, a naturally derived molecule with known antiviral properties could be used as a potential treatment. Bromelain is an enzyme found in the fruit and stem of pineapples. This substance has been shown to have a broad antiviral activity. In this article, we analyse the ability of bromelain to counteract various variants of the SARS-CoV-2 by targeting bromelain binding on the side of this viral interaction with human angiotensin-converting enzyme 2 (hACE2) using molecular docking and molecular dynamics simulation approaches. We have succeeded in making three-dimensional configurations of various RBD variants using protein modelling. Bromelain exhibited good binding affinity toward various variants of RBDs and binds right at the binding site between RBDs and hACE2. This result is also presented in the modelling between Bromelain, RBD, and hACE2. The molecular dynamics (MD) simulations study revealed significant stability of the bromelain and RBD proteins separately up to 100 ns with an RMSD value of 2 Å. Furthermore, despite increases in RMSD and changes in Rog values of complexes, which are likely due to some destabilized interactions between bromelain and RBD …
引用总数