Structure based Computational Investigation of Phytocompounds from Vitex Negundo as Drug Candidate for Human Respiratory Syncytial Virus (hRSV)

Human Respiratory Syncytial Virus (hRSV) is the primary factor contributing to illness in adults and death in infants on a global scale. All throughout life, recurring infection only provides transient immunity and remains a major cause for the development of both cardiovascular and respiratory complications. Ribavirin is the sole FDA-approved vaccination for severe RSV illnesses, but its usage is restricted due to side effects, high cost, and a complex administration method. Therefore, drugs targeting the virus is an urgent demand in the current scenario. The therapeutic active substances present in Vitex negundo, a medicinal plant can potentially serve as a basis for the synthesis of herbal drugs. In this study molecular docking was carried out and the prominent active compounds found in the plant were analyzed on hRSV which indicated excellent interactions with appropriate binding affinities. Isovitexin outperformed all other bioactive compounds in terms of binding energy of -8.7 kcal per mol, making it the most potential bioactive compound to be used as drug target.