In Silico Gene Transcription of 4-Hydroxycinnamic Acid from Broccoli Fruit (Brassica oleracea var. italica) with Estrogen Receptor Beta Protein

Abstract

This study aims to explore the relationship between 4-Hydroxycinnamic Acid, a compound found in broccoli fruit (Brassica oleracea var. italica), and Estrogen Receptor Beta Protein through in silico analysis. The research was conducted using Pymol, MOE 2015, Discovery Studio 2016, and Lepinski Rule software. These tools were employed to model the structure of both the compound and protein, as well as to evaluate their interaction. The results revealed a significant interaction with a Binding Affinity of -6.4182. Moreover, the Root Mean Square Deviation (RMSD) measurements yielded a value of 3.8907, indicating the degree of agreement between the compound and protein structures. Analysis using the Lepinski Rule disclosed the characteristics of the compound 4-Hydroxycinnamic Acid, including a mass of 164, two hydrogen bond donors, three hydrogen bond acceptors, a log P value of 1.490, and a molar reactivity of 44.776. These findings provide valuable insights into the potential of 4-Hydroxycinnamic Acid in interacting with Estrogen Receptor Beta Protein, which could serve as a foundation for further research on the health benefits and therapeutic applications of this compound, contributing to the goal of good health and well-being. Keywords: Brassica oleracea var. italica, in silico, molecular interaction, good health and well-being.