Utilization of Molecular Simulation Applications for Stability Testing of Anthocyanin Compounds in Black Elderberry

Abstract

Recently, many studies on the molecular activity of compounds have been carried out using simulations through computer programs or in silico simulations. Anthocyanins are one of the compounds that are often used as food coloring agents and can function as antioxidants to prevent blockage of blood vessels, as an anti-cancer that can prevent the development of cancer cells and tumors and have anti-inflammatory effects. The purpose of the research is to determine the stability of anthocyanins using molecular simulations and determine the best mixing sequence of ingredients to produce the most stable anthocyanin mixture. Based on the results of the simulations carried out, it can be proven that the final 3 sets (the modeled compound belonging to namely AP and AZ followed by a number based on the simulation order) selected are AP17, AP18, and AZ17. The AP17 set had the lowest potential energy at the end of molecular dynamics simulations, but molecular visualization showed structural instability indicated by the formation of gaps in the molecular conformation. The AP18 set had the second lowest potential energy at the end of molecular dynamics simulations and molecular visualization showed molecular conformation that tended to be stable during molecular simulations with no change in structure. The AZ17 set had the highest potential energy of the final 3 sets selected and molecular visualization showed a gap in the conformation at the beginning of the simulation, but over time the gap became denser, indicating that the molecule became more stable over time. Based on the research results, the AP18 set was chosen because it has relatively low potential energy and it can be proven that the structure visualization of this set tends to be more stable over time during molecular dynamics simulations.