Comparative study of the chemical profile, cytotoxic activity, and molecular docking of Serenoa repens extract and a pharmaceutical product

Serenoa repens (Bartram) J.K.Small known as Saw palmetto; its herb is widely used for its therapeutic potentials especially in the treatment of urological disorders such as benign prostatic hyperplasia (BPH) in men. Comparative chemical, biological and in silico docking profiling's of Serenoa repens seeds extract (S1) vs. a particular pharmaceutical product (S2) containing Serenoa repens. LCHR-ESI-MS is used for identification of bioactive constituents. MTT Cytotoxic study using Pc3 and DU-145 prostate cancer cell lines is used to measure the cytotoxicity of S1 and S2. Molecular Dynamic (MD) Simulation studies were conducted on the top-scoring docked compounds using Desmond in the Schrödinger software package. The chemical analysis by LCHR-ESI-MS detected about fifty bioactive constituents of various classes in both samples under investigation mainly polyphenols like flavonoids, phenolic acids and some phytosterols. MTT Cytotoxic study using Pc3 and DU-145 prostate cancer cell lines revealed the pharmacological actions, such as anti-inflammatory, pro-apoptotic and anti-androgenic potentials of S1 and S2 against Pc3; (20.04 ± 0.89 and 7.30 ± 0.32), respectively and against DU-145; (50.74 ± 3.06 and 36.64 ± 1.97), respectively. A focused investigation of the plant extracts' most prevalent and possibly bioactive substances which was evaluated by molecular docking and Molecular Dynamic (MD) Simulation studies, indicated that Quercetin-3-(6''-malonyl)-Glucoside followed by Luteolin 7-(6''-malonylneohesperidoside) have substantial inhibitory potential against CDK2. These results highlight Serenoa repens' potential as a natural cure and direct the development of pharmaceutical formulations for improved therapeutic efficacy.