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. 2024 May 30;25(11):6009.
doi: 10.3390/ijms25116009.

In Silico Assessment of Chemical Disinfectants on Surface Proteins Unveiled Dissimilarity in Antiviral Efficacy and Suitability towards Pathogenic Viruses

Diaiti Zure  1 , Meng-Hau Sung  1 , Abdul Rahim  1 , Hsion-Wen Kuo  1
Affiliations

In Silico Assessment of Chemical Disinfectants on Surface Proteins Unveiled Dissimilarity in Antiviral Efficacy and Suitability towards Pathogenic Viruses

Diaiti Zure et al. Int J Mol Sci. .

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.

Keywords: antiviral efficacy; eco-pharmaco-economic; in silico assessment; rutin; sustainability.

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Conflict of interest statement

The authors declare no conflicts of interest.

Figures

Figure 1
Figure 1
Heat map showing the ligand-binding energy (LBE) of the studied disinfectants with their target external protein (A), the distribution of disinfectant LBEs compared with the best LBE (−7 kcal/mol) (B), and the molecular interactions between rutin and the hexon protein of human adenovirus (C). Red stars (*) denote the most effective disinfectants predicted in this study.
Figure 2
Figure 2
Proposed eco-pharmaco-economic analysis (EPEA) of the most effective disinfectants. The EPEA presents the pricing affordability (i.e., lower cost indicates better affordability), environmental impacts (i.e., safe: ≤33.33%, mild: 33.34–66.66%, and danger: ≥66.67%), and antiviral efficacy (i.e., binding affinity > −7 kcal/mol is better) of the chemical disinfectants. The EPEA ranks the chemicals in order of their overall performance (O), where a higher percentage indicates a suitable candidate (i.e., antiviral effective and sustainable chemical). Red circles denote EPEA scores, while blue arrow points to suitable candidates.
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