# Epigenomics Nutritional Insights of Crocus sativus L.: Computational Analysis of Bioactive Molecules Targeting DNA Methyltransferases and Histone Deacetylases

## TL;DR

This study explores how bioactive compounds in saffron may influence epigenetic processes, identifying potential inhibitors and activators of key enzymes.

## Contribution

The paper introduces a computational analysis of saffron compounds' interactions with epigenetic enzymes, revealing novel nutriepigenomic insights.

## Key findings

- Beta-D-glucosyl trans-crocetin is identified as a potential DNMT1 inhibitor and also inhibits HDAC2 and activates SIRT1.
- Picrocrocin shows resveratrol-like SIRT1 activation potential.
- Safranal does not interact with the tested epigenetic targets.

## Abstract

Saffron (Crocus sativus L.) contains bioactive compounds with potential health benefits, including modulation of protein function and gene expression. However, their ability to tune the epigenetic machine remains poorly understood. This study employs molecular docking (AutoDock Vina 1.4), dynamics simulations, and MM/PBSA calculations to investigate the interactions between four saffron-derived molecules—crocetin, beta-D-glucosyl trans-crocetin, picrocrocin and safranal—and four epigenetic enzymes—DNMT1, DNMT3a, HDAC2, and SIRT1. Our in silico screening identifies beta-D-glucosyl trans-crocetin, one of the saffron’s crocins, as a potential DNMT1 inhibitor. Along with crocetin, it also shows the ability to inhibit HDAC2 and activate SIRT1. Picrocrocin displays a resveratrol-like ability to activate SIRT1. None of the saffron-derived compounds effectively bind or inhibit DNMT3a. Among the tested molecules, safranal shows no interaction with the selected epigenetic targets. These findings highlight saffron’s nutriepigenomic potential and emphasize the need for functional validation within relevant in vitro and in vivo experimental methodologies.