Evaluation of Nutritional Substances and Investigation of Antioxidant and Antimicrobial Potentials of Boerhavia diffusa with in Silico Molecular Docking

Boerhavia diffusa L. Nyctanginaceae (B. diffusa) is a medicinal herb commonly considered as a weed. The exploration of phytochemicals in different parts of B. diffusa with different solvents will create awareness, along with the suitable solvent and method for extraction of pharmaceutical compounds. Hence, the present study focuses on phytochemical analysis of B. diffusa leaves, stems, and roots in various solvents with hot and cold extraction. The decoctions performed well in most of the qualitative and quantitative tests, along with the DPPH assay. The aqueous extract showed a good result in the FRAP assay and ABTS assay. In the antimicrobial test, the B. diffusa root ethanol extract inhibited the growth of Pseudomonas aeruginosa and Staphylococcus aureus with zones of inhibition of about 8 mm and 20 mm at 200 µg concentration, respectively. Using a molecular docking approach, the top four ranked molecules from the crude extract of B. diffusa profiled from GC–MS spectroscopy in terms of growth inhibition of the pathogenic bacterium P. aeruginosa were selected; among them, 2-(1,2 dihydroxyethyl)-5-[[2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl]oxy]oxolane-3,4-diol exhibited the minimum binding score, revealing high affinity in complex. B. diffusa is highly nutritious, and the maceration and decoction extracts were similar except for the chloroform extract that was found to be weak.