02285nas a2200217 4500008004100000245015600041210006900197260001700266300001100283490000700294520154900301653001801850653002201868653002201890653002101912100001801933700002801951700003001979700001802009856004002027 2025 eng d00aIn Vitro Antibacterial Activity, In-Silico Molecular Docking and Pharmacokinetic Profile of a Phytosterol Isolated from The Leaves of Carissa Bispinosa0 aIn Vitro Antibacterial Activity InSilico Molecular Docking and P cJanuary 2025 a99-1060 v173 a

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'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.

10aAntimicrobial10aCarissa bispinosa10aMolecular docking10aPharmacokinetics1 aShekwa, Wanda1 aMatotoka, Mashilo, Mash1 aMaliehe, Tsolanku, Sydney1 aMasoko, Peter uhttps://www.phcogj.com/article/2477