A Force Field Simulation Approach to Analyze the Molecular Structure Stability of Cyanidin-3-Glucoside Using Avogadro: A Preliminary Study

Authors

  • Permono Adi Putro Department of Physics, Faculty of Science, Universitas Mandiri, Subang, Indonesia
  • Desi Wulandari Department of Physics, Faculty of Science, Universitas Mandiri, Subang, Indonesia
  • Devia Putri Wulandari Department of Physics, Faculty of Science, Universitas Mandiri, Subang, Indonesia
  • Fitriah Nurfaidah Department of Physics, Faculty of Science, Universitas Mandiri, Subang, Indonesia
  • M. Farid Ahdan Department of Physics, Faculty of Science, Universitas Mandiri, Subang, Indonesia
  • Seviana Chaerunnisa Department of Physics, Faculty of Science, Universitas Mandiri, Subang, Indonesia
  • Vina Umaya Octaviani Department of Physics, Faculty of Science, Universitas Mandiri, Subang, Indonesia

Keywords:

Cyanidin-3-Glucoside, Computer Simulation, Force Field Theory, Avogadro, Molecular Stability

Abstract

Cyanidin-3-glucoside (C3G) is a flavonoid compound that is an antioxidant and natural colorant widely found in berries and vegetables such as red cabbage. This study aims to explore the structural stability of C3G using computer simulations based on force field theory through Avogadro software. In this study, the Universal Force Field (UFF), Merck Molecular Force Field (MMFF94), and General Amber Force Field (GAFF) methods were used to analyze the stability of C3G. The energy optimization results showed that the Ghemical method produced a more stable structure than other methods, although there was a discrepancy with GAFF. The GAFF method was more stable than UFF, but required more energy to achieve stability. Overall, the difference in force field methods affected the molecule's stability through optimization energy and structure parameterization variations, which affected the distance and angle of atomic bonds. These findings provide an efficient picture of the stable conformation of C3G, which can be applied in the food, health, and cosmetic industries.

References

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Published

2024-12-06

How to Cite

Putro, P. A., Desi Wulandari, Devia Putri Wulandari, Fitriah Nurfaidah, M. Farid Ahdan, Seviana Chaerunnisa, & Vina Umaya Octaviani. (2024). A Force Field Simulation Approach to Analyze the Molecular Structure Stability of Cyanidin-3-Glucoside Using Avogadro: A Preliminary Study. TIME in Physics, 2(2), 66–76. Retrieved from http://ejournal.universitasmandiri.ac.id/index.php/timeinphys/article/view/142

Issue

Vol. 2 No. 2 (2024): September

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Articles

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Copyright (c) 2024 Permono Adi Putro, Desi Wulandari, Devia Putri Wulandari, Fitriah Nurfaidah, M. Farid Ahdan, Seviana Chaerunnisa, Vina Umaya Octaviani

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