Virtual screening and molecular dynamics simulation analysis of Forsythoside A as a plant-derived inhibitor of SARS-CoV-2 3CLpro

Ganoderma microsporum immunomodulatory protein acts as a multifunctional broad-spectrum antiviral against SARS-CoV-2 by interfering virus binding to the host cells and spike-mediated cell fusion

“…Consequently, it is crucial to develop other strategies against SARS-CoV-2 infection, such as antiviral drugs. Through high-throughput screening, drug repurposing, and in silico prediction, many studies have been conducted to identify potential candidates for inhibiting SARS-CoV-2 infection [11] , [12] , [13] , [14] , [15] , [16] . Despite of the potential effects on viral replication and translation, many of these candidates still lack in vitro and in vivo experiments to validate their functions, and the requirement of the long period of clinical trials for human usage [13] , [17] , [18] .…”

“…Through high-throughput screening, drug repurposing, and in silico prediction, many studies have been conducted to identify potential candidates for inhibiting SARS-CoV-2 infection [11] , [12] , [13] , [14] , [15] , [16] . Despite of the potential effects on viral replication and translation, many of these candidates still lack in vitro and in vivo experiments to validate their functions, and the requirement of the long period of clinical trials for human usage [13] , [17] , [18] . Currently, the approved antiviral drugs focus on blocking viral replication by targeting viral protease or RNA-dependent-RNA polymerase (RdRp), such as Paxlovid and Molnupiravir [19] , [20] , [21] , [22] , [23] , [24] , [25] .…”

Identification of phytochemicals in Qingfei Paidu decoction for the treatment of coronavirus disease 2019 by targeting the virus-host interactome

“…Molecular docking has become an important technique for studying the interaction between the ligand and receptor [35] . Accordingly, molecular docking studies were performed to explore whether OA has the ability to bind the ACE2 protein.…”

Study on Medication Rules of Traditional Chinese Medicine in Treating Constipation through Data Mining and Network Pharmacology

“…Based on data mining and collation results, this study applied network pharmacology to investigate the mechanism of action of the core prescription for treating constipation and constructed a network between the effective compounds Note: binding energy function [21,22].…”