Molecular modeling and identification of flax microgreens lignans as novel prostate cancer target inhibitors

One of the most common types of cancer is prostate cancer (PCa) and its prevalence rate is increasing in old men of ~70 years. In pharmacotherapy, natural compounds and their structural analogs have been used for cancer treatment. Several studies have demonstrated the therapeutic potential of Linum usitatissimum, commonly known as flax, in treating various cancers. However, the specific mechanisms by which flax-derived compounds act on PCa remain unclear. This study aims to fill this gap by identifying and evaluating the bioactive compounds in flax microgreens. The GCMS analysis was carried out using a Shimadzu (GCMS-TQ8040 NX). The instrument temperature was set from 50°C up to 300°C for 37 minutes to give a 100% total peak area. The molecular docking studies were carried out using AutoDock tools 4.2 version software. The ADMET properties were predicted and analyzed using SWISSADME online (http://www.swissadme.ch/) and ProTox-3.0 online (https://tox.charite.de/protox3/index.php?site) prediction tools. GC-MS analysis identified 58 phytocompounds in the methanolic extracts of flax microgreens. Among these, CID11002708 and CID290541 exhibited the highest binding affinities to PCa target proteins. The ADME/T result shows the compounds have low toxicity and specific metabolic characteristics. Taking into account, the results of molecular docking and ADMET evaluation, it can be concluded that CID11002708 and CID290541 hold promise as novel inhibitors for the treatment of PCa. The current results can further be validated via in vitro and in vivo studies.