Molecular Docking of Phytochemicals of Piper nigrum with Neuraminidase Protein ofInfluenza A Virus Towards Identifying New Therapies for Flu

Influenza A is a negative-sense single stranded RNA virus that belongs to family Orthomyxoviride and genus Alphainfluenzavirus. Influenza A consists of a high zoonotic potential and antigenic variability, and as a result, current treatments- though somewhat effective- began to lose their effects in counteracting the virus. Within influenza A, a key protein, neuraminidase (NA), plays a vital role in cleaving sialic acid to release new viruses from infected cells and spreading virus into new host cells. Potential therapies such as identifying and testing the phytochemicals from natural resources that are used in traditional medicine offer a promising solution to the influenza problem. Piper nigrum (PN) is known for its antimicrobial, anti-inflammatory, and antiviral activities in traditional medicine. We hypothesize that phytochemicals of Piper nigrum potentially may have strong interactions and potentially inhibit the viral neuraminidase protein; as a result, potential binding phytochemicals of PN can successfully prevent the function of the neuraminidase enzyme and provide protection and treatment against Influenza A and Flu. For this study, we procured 3D structures of the neuraminidase protein and phytochemicals of PN (PDB and SDF files) from the RCSB Protein Data Bank and PubChem database respectively. SDF files of phytochemicals were then converted to PDB using OpenBabel and then docked with NA using the CB-Dock2 tool. The interactions were visualized using ChimeraX1.9. We ranked the interactions based on the VINA score (kcal/mol), cavity area and, type and strength of the interactions between phytochemical and viral protein. Along with VINA score, strong and weak bonds- from hydrogen, ionic, hydrophobic interactions-were counted as well to determine the final number of interactions and how well each phytochemical “fit” within the neuraminidase enzyme binding pocket. Among 25 compounds that were tested, PN1 and PN6 were found to have the greatest number of interactions in the binding pocket. These findings indicate that P. nigrum phytochemicals (PN1 and PN6) could be used towards effective management and/or treatment for Influenza A viral Flu, acting as potential leads for novel antiviral drug development. Additional studies are underway to show the antiviral and therapeutic potential of PN on influenza using cell culture models and pseudo viral vectors. This abstract was presented at the American Physiology Summit 2026 and is only available in HTML format. There is no downloadable file or PDF version. The Physiology editorial board was not involved in the peer review process.