Research in the mode of action of liquid-19 by bioinformatic analysis and molecular dynamics simulation

Research in the mode of action of liquid-19 by bioinformatic analysis and molecular dynamics simulation

A new study examines the effectiveness of licorice in the treatment of Covid-19

A recently published study in the Journal Frontiers in Pharmacology examines the effectiveness of liquorice in the treatment of Coronavirus Disease 2019 (COVID-19). The researchers have identified various mechanisms through which liquorice reduces the inflammatory reaction, inhibits tissue damage and cell death, regulates cell survival and promotes the growth of tissue after an infection with the severe acute respiratory syndrome coronavirus 2 (SARS-COV-2).

background

In view of the lack of effective COVID-19 therapeutic agents with a few side effects, many vegetable drugs have proven to be effective when limiting the penetration and the increase in SARS-COV in host cells. Various studies have shown that many active connections in licorice, for example, can effectively neutralize SARS-COV-2 and minimize the symptoms of covid-19. These effects are likely to be based on the ability of these components to interact the interaction between the receptor portion domain (RBD) of the SARS-COV-2 and the Angiotensin-Converting-Ezym 2 (ACE2) receptor of the host cell. In addition, quercetin, an active connection in licorice, apparently the mirror of the cytokine interleukin-6 (IL-6), while triteroid lacritz-saponin A3 (A3) and glycyrrhicic acid (GA) inhibit the RBD of SARS-COV-2 and the non-structural protein 7 (NSP7).

The study

The researchers used bioinformatic analyzes, molecular rocking methods and molecular dynamics simulations to determine the affective effectiveness of different liquor-actively components compared to various viral target structures. In addition, the molecular dynamics simulation enabled an evaluation of the stability of these bound complexes for further analyzes. The scientists also used various bioinformatic platforms to examine the potential mechanisms of activity of liquorice against Sars-Cov-2.

study results

From the database of the traditional Chinese Medicine System Pharmacology Database (TCMSP), 200 connections from liquorice were called up, 11 of which were selected. Of the total of 255 and 4,628 genes of liquorice or Covid-19, 101 common goals were identified. These 101 genes are referred to as "Core intersectional gene targets". The subsequent analysis of these genes showed that they are related to cytokine transmission and inflammatory reactions. Another result was that licorice regulates gene expression, the inflammatory reaction of cytokines and various signal paths.

Based on the molecular docking analysis, numerous interactions between the liquor-active ingredients and the viral target structures were identified. Some of them are CXCL8/PHASEL, IL2RA/Glycyrol, Stat3/Glycyrol and MMP1/Glyaspern F. These interactions can inhibit inflammatory processes, activate the immune system and promote tissue growth.

conclusions

The present study provides predictions in Silico how various active ingredients can interact in licorice with various destinations of SARS-COV-2. These findings offer new insights into the mechanisms, through which certain active ingredients of liquorice can develop their antiviral effect. However, it should be noted that further examinations and clinical studies are required to confirm the actual effectiveness of liquid-to-19 liquid-19.

Reference:
Cao, J., Gong, Y., Wu, M., et al. (2022). Exploring the Mechanism of Action of Licorice in the Treatment of Covid-13 Through Bioinformatics Analysis and Molecular Dynamics Simulation. Frontiers in Pharmacology. DOI: 10.3389/Fphar.2022.1003310