Abstract

Human adenoviruses pose a threat to ophthalmic clinics and are responsible for sporadic, localized respiratory illness across the world. According to recent research, differences in the interferon-mediated regulation of viral replication could contribute to the emergence of persistent infections and reactivation. In addition to being contagious, adenoviral genomes include potent oncogenes promoting the growth of tumors, albeit precision is yet unclear. Adenoviruses infect a wide variety of cells thus used as vectors, allows for the development of innovative treatments for diseases including cancer and heart issues. Intriguingly, Withania somnifera (WS) has shown promising antiviral effects against numerous viral infections, including adenovirus, which are contributed by its phytochemicals. W. somnifera, often known as Indian ginseng, contain large amounts of a class of pharmacologically active chemicals called withanolides in its roots and leaves. Withanolides, which are C-28 phytochemicals, highly oxygenated steroidal lactones shown to have anticancer, immunomodulatory, and other properties. Four phytochemicals from Withania somnifera were examined for their molecular characteristics in this research. The objective was to evaluate their capacity to bind and potentially block the human adenovirus 2 protease protein, which is essential for the reproduction of the adenoviruses, through the use of in-silico work. Using computational methodologies, the drug-likeness characteristics of the phytochemicals were ascertained; followed by molecular docking investigations. These results suggested that out of selected phytochemicals withanolide B is the most promising drug candidate (with binding energy of -8.3kcal per mol) for inhibiting the catalytic activity of human adenovirus 2 protease protein resulting thus preventing infection cycle of adenovirus. The ADME analysis also showed no violation of Lipinski rule of five, no permeation of blood brain barrier, and ames test gave negative value indicating no mutagenic activity by any of the candidate phytocompounds.