Unveiling potential antiviral phytochemicals from Molineria capitulata (Lour.) Herb. against varicella-zoster virus: Ethnomedicinal insights and computational analysis

Varicella-Zoster Virus (VZV), causing chickenpox and potentially severe later-life complications, is traditionally treated by the Musahar tribe in Bangladesh using Molineria capitulata in a polyherbal formulation. This plant is also recognized in other regions for its anti-infective properties. This study aimed to evaluate the ethnomedicinal efficacy of Molineria capitulata against VZV using computational drug development approaches and to review its traditional medicinal uses. An ethnomedicinal survey was conducted, followed by QSAR, molecular docking, molecular dynamics simulation, ADMET and MM-GBSA analysis to assess potential treatments for VZV. Literature searches on PubMed and Google Scholar provided additional insights into the traditional antimicrobial uses of the plant. Twenty-four phytochemicals were screened against VZV thymidine kinase, revealing three with significant binding affinity (less than −10 kcal/mol): capituloside, curcapital, and pilosidine. These compounds showed strong protein interactions and stability in 100 ns simulations. Pilosidine had the highest docking score (−12.471 kcal/mol), followed by capituloside (−12.213 kcal/mol) and curcapital (−11.360 kcal/mol). Valacyclovir, the control, had a lower score (−5.807 kcal/mol). Pharmacokinetic profiles and QSAR analysis indicated their potential as lead compounds. Capituloside and pilosidine were effective against Herpes, Influenza, and Hepatitis B, while curcapital was effective against CMV, Herpes, Influenza, and Adenovirus. The physicochemical properties of these compounds highlight their significant potential as antiviral agents. The MM-GBSA evaluation indicated that among the complexes, the pilosidine-protein complex had the greatest free binding energy, with a value of −67.15 kcal/mol. Molineria capitulata holds promise for antiviral therapy development, and validating the therapeutic potential of capituloside, curcapital, and pilosidine against varicella-zoster virus requires comprehensive in-vitro and in-vivo studies.