Anti-inflammatory or anti-SARS-CoV-2 ingredients in Huashi Baidu Decoction and their corresponding targets: Target...

Area of Science:

• Integrative Medicine
• Computational Biology
• Virology

Background:

• Coronavirus disease 2019 (COVID-19), caused by SARS-CoV-2, involves significant inflammatory responses.
• Huashi Baidu Decoction (HSBD), a Traditional Chinese Medicine (TCM), is utilized for COVID-19 treatment, but its mechanisms are not fully understood.
• Identifying active ingredients and molecular targets of HSBD is crucial for understanding its anti-inflammatory and anti-SARS-CoV-2 effects.

Purpose of the Study:

• To identify the active ingredients and potential molecular targets of Huashi Baidu Decoction (HSBD) for treating COVID-19.
• To elucidate the anti-inflammatory and anti-viral mechanisms of HSBD through computational analysis.
• To validate the therapeutic potential of HSBD's active compounds against SARS-CoV-2.

Main Methods:

• Utilized Discovery Studio 2020 software to screen active ingredients and targets of HSBD.
• Employed network pharmacology to identify common targets between HSBD and COVID-19.
• Performed molecular docking simulations to evaluate the binding affinity of HSBD's active ingredients to key targets.

Main Results:

• Identified 8 common targets between HSBD and COVID-19, including FYN, SFTPD, P53, RBP4, IL1RN, TTR, SRPK1, and AKT1.
• Network pharmacology pinpointed P53 and AKT1 as the two key targets for HSBD's therapeutic action.
• Molecular docking indicated that Kaempferol2 and Kaempferol3 are potent active ingredients with potential to bind effectively to P53 and AKT1.

Conclusions:

• HSBD possesses active ingredients, notably Kaempferol derivatives, that may combat COVID-19 by targeting P53 and AKT1.
• These findings suggest HSBD's potential as a supplementary treatment for COVID-19, warranting further investigation.
• Computational screening provides a basis for understanding the molecular mechanisms of HSBD in managing COVID-19.