Isolation, characterization, and docking studies of campesterol and β-sitosterol from (Delile) root bark.

Objectives: Phytosterols obtained from medicinal plants are well known for their anti-diabetic, anti-cardiovascular, anti-cancer, and anti-microbial properties. (a member of the Loganiaceae family) grows in several African nations and is frequently used for medicinal purposes.

Methods: The chromatographic separation of (root bark) ethyl acetate extract resulted in the isolation of campesterol () and β-sitosterol ().

Results: The structures of and were confirmed by mass spectrometry, nuclear magnetic resonance (1D and 2D NMR), and literature data. This is a novel report of campesterol and β-sitosterol from . Docking studies revealed that the binding affinities of with the binding sites of pyruvate carboxylase (PDB: 3HO8) and virulence factor regulator (PDB: 2OZ6) were -7.8 and -7.9 kcal/mol, respectively. Furthermore, had binding affinities of -7.6 and -7.7 kcal/mol with binding sites of , respectively, whereas ciprofloxacin (a standard drug) had binding affinities of -6.6 and -8.7 kcal/mol.

Conclusion: This study indicated that root bark is rich in campesterol and β-sitosterol. molecular docking demonstrated that the compounds interact well with the binding sites of and .