PDF(Pubmed)
Abstract：
Viral pathogens pose a substantial threat to public health and necessitate the development of effective remediation and antiviral strategies. This short communication aimed to investigate the antiviral efficacy of disinfectants on the surface proteins of human pathogenic viruses. Using in silico modeling, the ligand-binding energies (LBEs) of selected disinfectants were predicted and combined with their environmental impacts and costs through an eco-pharmaco-economic analysis (EPEA). The results revealed that the binding affinities of chemical disinfectants to viral proteins varied significantly (p < 0.005). Rutin demonstrated promising broad-spectrum antiviral efficacy with an LBE of -8.49 ± 0.92 kcal/mol across all tested proteins. Additionally, rutin showed a superior eco-pharmaco-economic profile compared to the other chemicals, effectively balancing high antiviral effectiveness, moderate environmental impact, and affordability. These findings highlight rutin as a key phytochemical for use in remediating viral contaminants.
摘要：
病毒病原体对公众健康构成重大威胁，需要制定有效的补救和抗病毒策略。此简短的通讯旨在研究消毒剂对人类病原病毒表面蛋白的抗病毒功效。使用计算机建模，通过生态药物经济分析（EPEA）预测了所选消毒剂的配体结合能（LBE），并将其与环境影响和成本相结合。结果表明，化学消毒剂对病毒蛋白的结合亲和力差异显着（p<0.005）。芦丁在所有测试的蛋白质中表现出-8.49±0.92kcal/mol的LBE的有希望的广谱抗病毒功效。此外,与其他化学品相比，芦丁表现出优越的生态药物经济形象，有效地平衡高抗病毒效力，中等环境影响，和负担能力。这些发现强调了芦丁是用于修复病毒污染物的关键植物化学物质。
