@article {2477, title = {In Vitro Antibacterial Activity, In-Silico Molecular Docking and Pharmacokinetic Profile of a Phytosterol Isolated from The Leaves of Carissa Bispinosa}, journal = {Pharmacognosy Journal}, volume = {17}, year = {2025}, month = {January 2025}, pages = {99-106}, type = {Research Article}, chapter = {99}, abstract = {

Carissa bispinosa (L.) Desf. Ex-Brenan is a medicinal plant widely used in South Africa. The study reports on the isolation of a phytosterol from C. bispinosa along with molecular docking and pharmacokinetic studies. The phytochemicals were extracted with hexane, dichloromethane, acetone and methanol. The compound was isolated following a bioactivity-guided isolation protocol using column-chromatography and thin-layer chromatography. Nuclear magnetic resonance (NMR) was used for compound characterisation. The antimicrobial activity was assessed using bioautography and micro-broth dilution assays. AutoDock vina, SwissADME and ADMET lab were used for molecular docking, pharmacokinetic and toxicological properties, respectively. Drug-likeness was evaluated based on Lipinski{\textquoteright}s rule of five (Ro5). The isolated compound was identified as β-sitosterol. It had an anti-S. aureus activity of (0.31 mg/mL). It revealed binding scores of -7.2 and -6.4 kcal/mol against penicillin-binding protein and DNA gyrase, respectively. It violated one of Ro5 (MLOGP \> 4.15). It has no inhibitory effects against isoforms of cytochrome P450. Moreover, it demonstrated no adverse effect on skin, non-carcinogenic and non-hepatotoxic effects. Based on the results, β-sitosterol can be considered as potential anti-S. aureus drug. Further studies may focus on ascertaining the mechanism of action in-vitro and investigating the synergistic effects of the compound with conventional drugs.

}, keywords = {Antimicrobial, Carissa bispinosa, Molecular docking, Pharmacokinetics}, doi = {10.5530/pj.2025.17.14}, author = {Wanda Shekwa and Mashilo Mash Matotoka and Tsolanku Sydney Maliehe and Peter Masoko} }