Computational Investigations of Potential Antiviral and Immunomodulatory Drugs Targeting CD155 for Polio Treatment

This scientific paper explores the antiviral and immunomodulatory potential of fourteen drugs, including Upadacitinib, Osimertinib, Lopinavir, Linagliptin, Imatinib, Ibrutinib, Flavoxate, Emtricitabine, Elbasvir, Copanlisib, Cabotegravir, Bictegravir, Baricitinib, and Acrivastine, focusing on their interactions with the CD155 receptor—a critical component in polio treatment. CD155, integral to poliovirus entry and host immune modulation, stands as a pivotal target for therapeutic intervention. This research addresses the urgency in treating polio, given its potential to cause severe neurological complications. Effective therapeutic strategies are imperative, with CD155 modulation serving as a promising avenue. Using computational methodologies, including NAMD simulations, molecular dynamics (MD), and molecular docking, this study elucidates the stability and interactions of the aforementioned drugs with CD155. The findings suggest stable binding configurations, indicating the potential of these drugs as antiviral and immunomodulatory agents in polio treatment. Furthermore, the exploration of drug combinations with dual antiviral and immunomodulatory properties is proposed. Combining drugs exhibiting stability in CD155 interactions may offer synergistic effects, enhancing the overall therapeutic efficacy against poliovirus. While our computational findings lay a foundation, further in vivo and in vitro experimentation is imperative for validating the observed interactions. This research provides a roadmap for future experimental studies, offering a rational basis for the design and development of antiviral and immunomodulatory strategies targeting CD155 in the pursuit of effective polio therapy.