Mochammad A. Herdiansyah, Rafli Rizaldy, Mochamad R. T. Alifiansyah, Amelia J. T. Fetty, Dhea Anggraini, Niken Agustina, Fariz R. Alfian, Primanita N. M. Setianingsih, Verah Elfianah, Halimatus S. Aulia, Justitia E. R. P. Putra, Arif N. M. Ansori, Viol D. Kharisma, Vikash Jakhmola, Hery Purnobasuki, Intan A. Pratiwi, Maksim Rebezov, Svetlana Shmeleva, Tatyana Bonkalo, Dmitriy F. Kovalchuk, Rahadian Zainul
Ferulic acid (4-hydroxy-3-methoxycinnamic acid) is a phytochemical compound that is commonly found in conjugated forms within mono-, di-, polysaccharides and other organic compounds in cell walls of grain, fruits, and vegetables. This compound is highly abundant in the palm oil waste. The aim of the study was to predict the anticancer activity of ferulic acid against the breast cancer cell lines (MCF-7) receptors through a computational analysis. MCF-7 receptors with PDB IDs of 1R5K, 2IOG, 4IV2, 4IW6, 5DUE, 5T92, and 5U2B were selected based on the Simplified Molecular Input Line Entry System (SMILES) similarity of the native ligand. Thereafter, the protein was prepared on Chimera 1.16 and docked with ferulic acid on Autodock Vina 1.2.5. The ligand-protein complex interaction was validated by computing the root mean square fluctuation (RMSF) and radius of gyration (Rg) through molecular dynamic simulation. In addition, an absorption, distribution, metabolism, excretion, and toxicity (ADMET) prediction was performed on ferulic acid using the pkCSM platform. The molecular docking revealed that the ferulic acid could interact with all receptors as indicated by the affinity energy <-5 kcal/mol. The compound had the most optimum interaction with receptor 2IOG (affinity energy=-6.96 kcal/mol), involving hydrophobic interaction (n=12) and polar hydrogen interaction (n=4). The molecular dynamic simulation revealed that the complex had an RMSF of 1.713 Å with a fluctuation of Rg value around 1.000 Å. The ADMET properties of ferulic acid suggested that the compound is an ideal drug candidate. In conclusion, this study suggested that ferulic acid, which can be isolated from palm oil waste, has the potential to interact with MCF-7 receptors. © 2024 by the authors.
Department of Biology, Faculty of Science and Technology, Universitas Airlangga, Surabaya, Indonesia; Department of Chemistry, Faculty of Science and Technology, Universitas Airlangga, Surabaya, Indonesia; Department of Pharmaceutical, Faculty of Pharmacy, Universitas Airlangga, Surabaya, Indonesia; Department of Practical Pharmacy, Faculty of Pharmacy, Universitas Airlangga, Surabaya, Indonesia; Postgraduate School, Universitas Airlangga, Surabaya, Indonesia; Uttaranchal Institute of Pharmaceutical Sciences, Uttaranchal University, Dehradun, India; Virtual Research Center for Bioinformatics and Biotechnology, Surabaya, Indonesia; Department of Scientific Research, V. M. Gorbatov Federal Research Center for Food Systems, Moscow, Russian Federation; Faculty of Biotechnology and Food Engineering, Ural State Agrarian University, Yekaterinburg, Russian Federation; Moscow State University of Technologies and Management (The First Cossack University), Moscow, Russian Federation; Research Institute for Healthcare Organization and Medical Management, Moscow Healthcare Department, Moscow, Russian Federation; Kuban State University, Krasnodar, Russian Federation; Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Negeri Padang, Padang, Indonesia; Center for Advanced Material Processing, Artificial Intelligence, and Biophysic Informatics (CAMPBIOTICS), Universitas Negeri Padang, Padang, Indonesia
