In Silico and In Vitro Evaluation of Bioactive Compounds of Vallisneria spiralis L. against Candida albicans

Background This study focused on the extraction, isolation, characterization, and molecular docking of phytochemicals from Vallisneria spiralis L . to determine its antifungal activity. Natural products and structural analogs have always played an important role in pharmacotherapy, particularly in the treatment of infections and malignancies. Methods Vallisneria spiralis L. leaves were pulverized into a fine powder and extracted using a Soxhlet apparatus, and the crude chloroform extract was separated by flash column chromatography. Thin-layer chromatography was used to assess the obtained fractions. Infrared spectra were obtained using a Perkin Elmer spectrometer. NMR spectra were collected using a Bruker spectrometer. Qualitative phytochemical investigations were performed to identify compounds in the extracts. The susceptibility of the test compound to Candida albicans was assessed using disk diffusion. A docking study was conducted to dock the three-dimensional structures of the extracted phytocompounds of Vallisneria spiralis L . into the receptor site of the target proteins using Autodock software. MD simulations were used to study the dynamic behavior, conformational changes, and stability of the proteins using the top three hit chemicals. Results These results suggest that Vallisneria spiralis L . extract contains various phytoconstituents, including carbohydrates, tannins, flavonoids, steroids, terpenoids, and glycosides. The distinctive functional groups of the extract were identified using a Fourier-Transform Infrared (FTIR) spectrophotometer. Nuclear Magnetic Resonance (NMR) spectroscopy was used to determine the structures of the isolated and purified extracts. The antifungal activity of Vallisneria spiralis L . extract against Candida albicans was found to be significantly stronger at a concentration of 200 mg/mL. Conclusion The findings of the study were obtained using in vitro and in silico methods to investigate the antifungal effect of Vallisneria spiralis L ., which highlighted it as a potential natural antifungal treatment for Candida infection, which could be further investigated.