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

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.

Insights of phytoremediation mechanisms for viruses based on in-vitro, in-vivo and in-silico assessments of selected herbal plants.

Waterborne pathogenic viruses present unrelenting challenges to the global health and wastewater treatment industry. Phytoremediation offers promising solutions for wastewater treatment through plant-based technologies. This study investigated antiviral mechanisms in-vivo using bacteriophages MS2 and T4 as surrogates for effective herbs screened in-vitro from three embryophytes (Ocimum basilicum, Mentha sp., Plectranthus amboinicus), two macrophytes (Eichhornia crassipes, Pistia stratiotes) and a perennial grass (Cyperus rotundas). In-silico virtual screening predicted antiviral phytochemicals for further antiviral potency assessment. Results suggested in-vitro antiviral activities of embryophytes and macrophytes were higher (43-62%) than grass (21-26%). O. basilicum (OB, 57-62%) and P. stratiotes (PS, 59-60%) exhibited the highest antiviral activities. In-vivo tests showed notable virus reduction (>60%) in culture solution, attributed to rhizofiltration (66-74%) and phytoinactivation/phytodegradation (63-84%). In-silico analysis identified rutin as a primary antiviral phytochemical for MS2 (-9.7 kcal/mol) and T4 (-10.9 kcal/mol), correlating with dose-response inactivation (∼58-62%). In-vivo tests suggested additional phytocompounds may contribute to viral inactivation, presenting new opportunities for herb-based wastewater treatment solutions. Consequently, this study not only demonstrates the antiviral capabilities of OB and PS but also introduces an innovative approach for addressing viral contaminants in water.