A new study published in Computers in Biology and Medicine stated that plant secondary metabolites (PSM) might serve as novel anti-COVID-19 agents as they have a higher affinity for S- receptor-binding domain (S-RBD) of SARS-CoV-2. 

The molecular dynamic simulations (MDS) method was used in this investigation to focus in particular on steroidal lactones (SL), which can interfere with the early contact between the S-RBD and the host′s Angiotensin Converting Enzyme (ACE-2). The advantage of this technology, according to researchers, is that it simulates the realistic conditions in which the ligands interact with the target molecule to produce a likely natural environment. They conducted their analysis using Molecular Mechanics Poisson-Boltzmann Surface Area (MMPBSA).

Researchers examined the ability of three steroidal lactones —4-Dehydrowithaferin A, Withaferin A, and Withalongolide A—obtained from plant sources which were found to interfere with the interaction between the Human Angiotensin-Converting Enzyme 2-Receptor (hACE2-R) and the S-RBD under two different situations (CON-I and CON-II). They demonstrated that SL compounds could successfully disrupt the interaction between S-RBD and hACE2-R and stop SARS-CoV-2 from recognizing host cells.

Thus the study concluded that these plant secondary metabolites could help in the development of innovative COVID-19 treatments. (News-medical.net, Jul 11, 2022)

https://www.news-medical.net/news/20220711/Study-assesses-the-potential-of-plant-secondary-metabolites-as-potential-anti-COVID-19-agents.aspx