Exploring the therapeutic potential of <i>Nasturtium microphyllum</i> (Boenn.) Rchb. a combined in-vitro, in-vivo and in-silico approach

Plants contain various bioactive compounds that are effective in treating various ailments. In the present study, Nasturtium microphyllum (Boenn.) Rchb. was screened for its therapeutic potential through a combination of in vivo, in vitro, and in silico analyses. Gas Chromatography and Mass Spectrometric profiling of the crude methanolic extract identified fifteen bioactive compounds, nine of which are known for their diverse pharmacological potential. Moreover, Fourier-transform infrared spectroscopy (FTIR) revealed different functional groups. The antinociceptive activity was confirmed using the acetic acid-induced writhing test. In tail immersion, and formalin tests, the ethyl acetate and chloroform fractions showed significant inhibition. The anti-inflammatory and antipyretic activities were most prominent in the n-hexane fraction at 200 mg/kg, showing 48.10% and 59.4% inhibition by the fourth hour, respectively. Additionally, this fraction exhibited marked antispasmodic effects at 100 and 200 mg/kg (50.38% and 76.14%, respectively). Additionally, a strong antioxidant capacity in DPPH and ABTS assays and notable antibacterial activity against Salmonella typhi and Shigella sonnei was also observed. To explore potential mechanisms at the molecular level, molecular docking was conducted for eight selected phytochemicals against five inflammation-associated protein targets: TNF-alpha (1TNF), 5-LOX (3V99), IL-1R1 (5KIR), TRPV1 (8X94), and IL-1 beta (9ILB). The compounds showed strong binding affinities, forming hydrogen bonds, pi-pi stacking, alkyl, and van der Waals interactions with key active site residues. Notably, 1,3-Dihydroxyacetone, 3-Deoxy-D-mannoic lactone, and 4H-Pyran-4-one exhibited multiple polar interactions, while Phytol and 6-methyl Chrysene were stabilized via hydrophobic contacts. These in silico findings provide mechanistic support for the observed pharmacological activities, highlighting N. microphyllum (Boenn.) Rchbas a promising source of natural anti-inflammatory and antimicrobial compounds.