Phytochemical, pharmacological, and In-silico molecular docking studies of Strobilanthes glutinosus Nees: An unexplored source of bioactive compounds

Abstract Strobilanthes glutinosus (family: Acanthaceae) is one of the important medicinal plants and the current research work was carried out to assess the phytochemical, biological, and in-silico evaluations of different solvent extracts of S. glutinosus. The phytochemical composition was assessed by determining qualitative phytochemical testing, total bioactive contents, and GC-MS analysis. For biological evaluation, antioxidant (DPPH and FRAP), antibacterial, and enzyme inhibition (urease) potential were determined. The methanol extract was found to contain the highest total phenolic (247.85 mg GAE/g extract), and flavonoid content (71.91 mg QAE/g extract), which can be correlated to the observed higher antioxidant potential of this extract. On the contrary, the n-hexane extract presented maximum anti-urease activity with IC50 value of 0.244 mg/ml, whereas, in the case of antibacterial assays, a dose-dependent activity was observed. Similarly, the GC-MS investigation of methanol extract and n-hexane fraction revealed the tentative identification of several important classes of secondary metabolites. Furthermore, the main compounds as identified by GC-MS were further studied for in-silico molecular docking studies in order to highlight any interactions between the compounds identified and the urease enzyme. Overall, the present investigation highlighted the studied plant extracts to be considered further for the isolation of bioactive compounds for the pharmaceutical and food industry.