In silico study of the biological properties of four sterols identified in Anabasis articulata plant
DOI:
https://doi.org/10.46325/jnpra.v4i02.78Keywords:
Anabasis articulata, Sterols, Biological activities, Molecular docking simulation, ADMET.Abstract
The search for novel therapeutics with diverse pharmacological activities has led to increased interest in natural products. In this investigation, we aim to explore the potential medicinal properties of four sterol-type molecules found in the medicinal plant Anabasis articulata (Forssk) using in silico methods. The molecules of interest are cholestanol, β-sitosterol, stigmasterol, and 26-hydroxycholesterol. To assess their therapeutic potential, we employ several theoretical methods. Firstly, molecular docking simulations are utilized to model the interactions between these molecules and target proteins associated with antioxidant, anti-inflammatory, anti-cancer, and neurodegenerative effects. The selected targets include Xanthine Oxidase (XO) for antioxidant activity, Cyclooxygenase-2 (COX-2) for anti-inflammatory effects, Estrogen Receptor Alpha (ERα) for anti-cancer properties, and Acetylcholinesterase (AChE) for neurodegenerative disorders. Visual analysis of these docking results aid in understanding the binding modes and potential mechanisms of action. Furthermore, we predict ADMET pharmacokinetic parameters and physicochemical properties to evaluate the drug-likeness of the compounds. Our findings reveal promising interactions between the sterol-type molecules and target proteins associated with various therapeutic effects. Furthermore, through rigorous evaluation of drug-likeness rules, we identify compounds with favorable structural and physicochemical characteristics for potential drug development. This comprehensive computational approach offers valuable insights into the medicinal properties of Anabasis articulataderived sterol-type molecules, paving the way for further experimental validation and pharmaceutical exploration.
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