Phytochemical and Bioactivity Profiling of Unconventional Food Plant, Boehmeria caudata Leaves: FT-IR, GC–MS, Experimental, and In Silico Investigation

Boehmeria caudata (Urticaceae) is an unconventional food plant found extensively across the neotropical region, including Central and South America, where its leaves are consumed as vegetables and traditionally used to treat sore throats. This study aimed to analyze the phytochemical composition of the methanolic extract of B. caudata leaves (MEBCL) and explore its pharmacological effects through in vitro, in vivo, and in silico methods. GC–MS investigation identified 14 phytochemicals, including two forms of Vitamin E. MEBCL exhibited a strong in vitro antioxidant effect, with IC₅₀ values of 63.61 μg/mL for the DPPH assay as well as 130.66 μg/mL for the FRAP assay. In vivo, MEBCL showed notable analgesic effects, as observed in both the acetic acid-induced writhing model and the formalin-induced paw-licking model. MEBCL also showed significant anxiolytic actions in the elevated plus maze and hole board tests. Additionally, MEBCL significantly reduced immobility time in both the forced swimming as well as tail suspension tests, indicating its antidepressant properties. Molecular docking studies revealed that the phytochemicals in MEBCL exhibited significant binding affinity to key drug target proteins associated with oxidative stress, pain, anxiety, and depression. These compounds also have a favorable pharmacokinetic and safety profile, suggesting their potential as future drug candidates. Therefore, MEBCL can be a valuable reservoir of Vitamin E with notable antioxidant, analgesic, anxiolytic, and antidepressant effects. However, more in-depth studies are essential to determine whether B. caudata leaves can be effectively used as a functional food and therapeutic agent.