Study on the Mechanisms of Active Compounds in Traditional Chinese Medicine for the Treatment of Influenza Virus by Virtual Screening

Abstract

In recent years, new strains of influenza virus such as H7N9, H10N8, H5N6 and H5N8 had continued to emerge. There was an urgent need for discovery of new anti-influenza virus drugs as well as accurate and efficient large-scale inhibitor screening methods. In this study, we focused on six influenza virus proteins that could be anti-influenza drug targets, including neuraminidase (NA), hemagglutinin (HA), matrix protein 1 (M1), M2 proton channel (M2), nucleoprotein (NP) and non-structural protein 1 (NS1). Structure-based molecular docking was utilized to identify potential inhibitors for these drug targets from 13144 compounds in the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform. The results showed that 56 compounds could inhibit more than two drug targets simultaneously. Further, we utilized reverse docking to study the interaction of these compounds with host targets. Finally, the 22 compound inhibitors could stably bind to host targets with high binding free energy. The results showed that the Chinese herbal medicines had a multi-target effect, which could directly inhibit influenza virus by the target viral protein and indirectly inhibit virus by the human target protein. This method was of great value for large-scale virtual screening of new anti-influenza virus compounds.

Systems pharmacology reveals the unique mechanism features of Shenzhu Capsule for treatment of ulcerative colitis in comparison with synthetic drugs

“…3B ). In general, docking scores with binding energy ≤−5.0 kcal/mol indicate good compound-target interaction 33 , 34 . The binding energy between kaempferol and PPARG, PTGS2, F2, TNF were −7.94, −7.80, −8.80, −6.84 kcal/mol, respectively, indicating that kaempferol could interact with PPARG, PTGS2, F2, and TNF.…”

Anti-COVID-19 drug screening: Frontier concepts and core technologies

“…In the search for new antiviral drugs, studies have been conducted on molecular docking and molecular dynamics simulations to identify components or derivatives of Chinese medicines or TCM formulations that can block channel activity or drugs at sialic acid binding sites. A study examined six viral proteins that could be targeted by antiviral drugs, including neuraminidase, Hemagglutinin, matrix protein 1, M2 proton channel, nucleoprotein, and nonstructural protein 1 [ 82 ]. Molecular docking techniques were used to identify potential inhibitors of 13,144 TCM compounds.…”

“…The interactions of these compounds with host targets were studied by molecular reverse docking. Finally, it was found that 22 compounds inhibitors could stably bind to host targets with high binding free energy [ 82 ].…”

Efficacy and Outcomes of Lianhuaqingwen Capsule for Coronavirus Disease 2019: A Retrospective Propensity Score Matching Analysis

“…Traditional Chinese medications have been proved to play a critical role in the prevention and treatment of several virus diseases, such as in uenza virus, herpes simplex virus type 1 (HSV-1), SARS, and hepatitis B virus [29][30][31]. In clinical practices, traditional Chinese medications participated in patients' treatment collectively and were employed according to syndrome differentiation and stage of disease.…”