Rahadian Zainul, Dheo Shalsabilla Novel, Herland Satriawan, Khang Wen Goh, Vikash Jakhmola, Maksim Rebezov, Sri Suwarni, Ria Septiana, Arif Nur Muhammad Ansori, Mochammad Aqilah Herdiansyah, Anni Faridah
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. © 2024 Phcogj.Com.
Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Negeri Padang, Padang, Indonesia; Center for Advanced Material Processing, Artificial Intelligence, and Biophysics Informatics (CAMPBIOTICS), Universitas Negeri Padang, Padang, Indonesia; INTI International University, Negeri Sembilan, Nilai, 71800, Malaysia; Institute of Ocean and Earth Sciences, University of Malaya, Kuala Lumpur, 50603, Malaysia; FacultyofDataScienceandInformationTechnology, INTIInternationalUniversity, Nilai, Malaysia; Uttaranchal Institute of Pharmaceutical Sciences, Uttaranchal University, Dehradun, India; Department of Scientific Research, V. M. Gorbatov Federal Research Center for Food Systems, Moscow, Russian Federation; Faculty ofBiotechnology andFoodEngineering, Ural State Agrarian University, Yekaterinburg, Russian Federation; Bachelor of Pharmacy, Nusaputera College of Pharmacy Semarang, Indonesia; Bachelor of Pharmacy, Kendal College of Health Kendal, Indonesia; Postgraduate School, Universitas Airlangga, Surabaya, Indonesia; Virtual Research Center for Bioinformatics and Biotechnology, Surabaya, Indonesia; Division of Research and Development, Jalan Tengah, Surabaya, Indonesia; Department of Biology, Faculty of Science and Technology, Universitas Airlangga, Surabaya, Indonesia; Halal Certification Division, Universitas Negeri Padang, Padang, Indonesia; Culinary Innovation Technology, Department of Family Welfare Science, Faculty of Tourism and Hospitality, Universitas Negeri Padang, Padang, Indonesia
