Identification of Potential Inhibitors for Severe Acute Respiratory Syndrome-related Coronavirus 2 (SARS-CoV-2) Angiotensin-converting Enzyme 2 and the Main Protease from Anatolian Traditional Plants
Letters in Drug Design and Discovery
; 19(11):996-1006, 2022.
Article
in English
| EMBASE | ID: covidwho-1968943
ABSTRACT
Background:
The 2019 novel coronavirus disease (COVID-19) has caused a global health catastrophe by affecting the human population around the globe. Unfortunately, there is no specific medi-cation or treatment currently available for COVID-19.Objective:
It is extremely important to find effective drug treatment in order to put an end to this pandemic period and return to normal daily life. In this context and considering the urgency, rather than focusing on the discovery of novel compounds, it is critical to explore the effects of existing herbal agents with proven antiviral properties on the virus.Methods:
Molecular docking studies were carried out employing three different methods, Glide extra precision (XP) docking, induced fit docking (IFD), and molecular mechanics/generalized born surface area (MM/GBSA), to determine the potential antiviral and antibacterial effects of 58 phytochemicals present in Rosmarinus officinalis, Thymbra spicata, Satureja thymbra, and Stachys lavandulifolia plants against the main protease (Mpro) and angiotensin-converting enzyme 2 (ACE2) enzymes.Results:
7 compounds stood out among all the molecules, showing very high binding affinities. Accord-ing to our findings, the substances chlorogenic acid, rosmarinic acid, and rosmanol exhibited extremely significant binding affinities for both Mpro and ACE2 enzymes. Furthermore, carnosic acid and alpha-cadinol showed potent anti-Mpro activity, whereas caffeic acid and carvacrol exhibited promising anti-ACE2 activity.Conclusion:
Chlorogenic acid, rosmarinic acid, rosmanol, carnosic acid, alpha-cadinol, caffeic acid, and carvacrol compounds have been shown to be powerful anti-SARS-CoV-2 agents in docking simulations against Mpro and ACE2 enzymes, as well as ADME investigations.
antibacterial activity; antiviral activity; article; binding affinity; coronavirus disease 2019; enzyme activity; human; Lamiaceae; molecular docking; molecular mechanics; nonhuman; rosemary; savory; Severe acute respiratory syndrome coronavirus 2; simulation; Stachys; surface area; angiotensin converting enzyme 2; antivirus agent; caffeic acid; carnosic acid; carvacrol; chlorogenic acid; coronavirus 3C protease; endogenous compound; herbaceous agent; phytochemical; rosmarinic acid; unclassified drug
Full text:
Available
Collection:
Databases of international organizations
Database:
EMBASE
Language:
English
Journal:
Letters in Drug Design and Discovery
Year:
2022
Document Type:
Article
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