Journal of In Silico & In Vitro Pharmacology

Anthocleista djalonensis a Potent Cholesterol Synthesis (Oxidosqualene Cyclase) Inhibitor - In Silico Docking and Molecular Dynamic Simulation Studies

Plant sterols and stanols (phytosterols) are natural constituents of the plant cell membrane. From a chemical point of view, they are very similar to cholesterol, with minor differences in the relative positions of ethyl and methyl groups. Gas Chromatography-Mass Spectrophotometric (GC-MS) analysis, in silico docking and molecular dynamic simulation were carried out on Anthocleista djalonensis leaf. GC-MS analysis revealed the presence of twenty six phytochemicals consisting of phytosterols, sterol esters, unsaturated fatty acids, triterpenes and saturated fatty acids. Docking analysis showed that stigmasterol had the highest binding energy of 12.9 Kcal/mol among the identified phytochemicals and the simulated complexes revealed stability and ligand remaining inside the binding pocket. Molecular docking simulation revealed that stigmasterol effectively interacted with the targeted enzyme (oxidosqualene cyclase) in silico. Molecular interaction studies of the complexes indicated that the binding interactions between the compounds and our targeted proteins were found to be majorly hydrogen bonds and hydrophobic interactions. The result was analyzed using Root Mean Square Deviation (RMSD), Root Mean Square Fluctuation (RMSF), Radius of gyration (R_g) and Solvent Accessible Surface Area (SASA). These findings suggest that the leaf of Anthocleista djalonensis has phytochemicals which may be responsible for some of its reported pharmacological activities.

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