Phytochemical Profiling, Molecular Docking and DFT Analysis to Elucidate the Antimicrobial and Antioxidant Potential of Sansevieria bacularis Extract

Synthetic antioxidants and antimicrobial agents have limitations, such as toxicity, resistance, and high cost, which have led to the exploration of natural alternatives. This work investigated the antimicrobial and antioxidant potential of Sansevieria bacularis extract. Plant materials were extracted using dichloromethane via Soxhlet extraction. The phytochemical screening was carried out by qualitative procedures. The gas chromatography-mass spectrometry analysis (GC-MS) was performed to identify the chemical constituents. Agar well diffusion tests were used to assess antimicrobial activity. The 2, 2-diphenyl-1-picrylhydrazyl (DPPH) radical-scavenging assay was used to determine the antioxidant activities. GC-MS analysis revealed the presence of twenty (20) compounds, the major constituents being Tetracosane (66.64%) and Stigmasterol (6.75%), and a derivative of naphthoquinones (4.86%). Minimum inhibitory concentrations were observed, and this extract was found to have significant antimicrobial activity against Methicillin-resistant Staphylococcus aureus (20 mm), Staphylococcus aureus (23 mm), Campylobacter jejuni (21 mm), Candida albicans (20 mm), and Candida krusei (22 mm). The antioxidant test showed that the activity was concentration-dependent, with a half-maximal inhibitory concentration (IC50) of 247.74μg/mL, as opposed to ascorbic acid, with IC50 of 32.30μg/mL. Affinity scores of -9.8 kcal/mol (PDB: 5TZ1) and -8.9 kcal/mol (PDB: 4ZY3) were obtained for stigmasterol, respectively. Citronellyl propanoate had affinity score of -5.7kcal/mol (PDB: 1AJ0). Density Functional Theory (DFT) calculated energy gap values of 6.7233eV and 5.1670eV for Stigmasterol and α.-Tocopherol respectively. The pharmacokinetics predictions were positive. The applicability of the constituents as a therapeutic agent should be further reaffirmed through in vivo studies.