Conformations and stability of capsaicin in bulk solvents: A molecular dynamics study
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Date
2022
Journal Title
Journal ISSN
Volume Title
Publisher
Elsevier
Abstract
Capsaicin is an alkaloid effective in pain management related to rheumatoid arthritis, osteoarthritis and many other pain-related diseases. However, its clinical applications are hampered by its poor solubility. Understanding its solution conformation at molecular level will help explore its full potential as a therapeutic agent. In this study, molecular dynamics (MD) simulations of capsaicin in polar and non-polar solvents viz; water, methanol (MeOH), dimethylsulfoxide (DMSO) and dichloromethane (DCM) were carried out to establish its stability and conformation. The structural orientation, conformation, stability and solubility of capsaicin are solvent dependent. Capsaicin is relatively more stable and soluble in DMSO than in DCM, MeOH and water.
Description
Abstract. Full text article available at https://doi.org/10.1016/j.molliq.2021.117794
Keywords
Solvation free energy, Bulk solvents, Capsaicin stability, Capsaicin, Molecular dynamics simulation, Molecular dynamics, Pain management, Polar solvents, Non-polar solvents
Citation
Kambaine, N. D., Shadrack, D. M., & Vuai, S. A. (2022). Conformations and stability of capsaicin in bulk solvents: A molecular dynamics study. Journal of Molecular Liquids, 345, 117794.