Nature's cryptographic codebreaker: in silico decoding of apigenin's triple defense against SARS-CoV-2

科学分野:

• Computational virology; Natural product drug discovery; Systems pharmacology

背景:

• The COVID-19 pandemic highlights the need for broad-spectrum antivirals targeting viral and host factors.; Apigenin possesses known antiviral and anti-inflammatory properties, but its efficacy against SARS-CoV-2 is underexplored.

研究 の 目的:

• To investigate the potential of apigenin as a therapeutic agent against SARS-CoV-2.; To elucidate the underlying molecular mechanisms of apigenin's action against SARS-CoV-2.

主な方法:

• Utilized matrix factorization, deep learning (GiGs, CSatDTA), multiscale molecular modeling, and network pharmacology.; Predicted drug-target interactions, binding affinities, and molecular docking.; Analyzed host inflammatory pathways modulated by apigenin.

主要な成果:

• Apigenin predicted as a potential SARS-CoV-2 drug via GiGs model.; High binding affinity to GRP78 and moderate affinity to HSPG confirmed by CSatDTA and molecular docking.; Apigenin interacts with viral Nsp15 and host factors AKT1 and PTGS2, modulating PI3K-Akt and HIF-1 pathways.

結論:

• Apigenin exhibits a multi-target mechanism against SARS-CoV-2, impacting viral processes and host inflammation.; Findings support apigenin as a promising natural product-based therapeutic strategy for COVID-19.