Conformations and stability of capsaicin in bulk solvents: A molecular dynamics study

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dc.contributor.authorKambaine, Naserian D.
dc.contributor.authorShadrack, Daniel M.
dc.contributor.authorVuai, Said A.H.
dc.date.accessioned2023-05-26T09:33:42Z
dc.date.available2023-05-26T09:33:42Z
dc.date.issued2022
dc.descriptionAbstract. Full text article available at https://doi.org/10.1016/j.molliq.2021.117794en_US
dc.description.abstractCapsaicin 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.en_US
dc.identifier.citationKambaine, 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.en_US
dc.identifier.otherDOI: https://doi.org/10.1016/j.molliq.2021.117794
dc.identifier.urihttp://hdl.handle.net/20.500.12661/4049
dc.language.isoenen_US
dc.publisherElsevieren_US
dc.subjectSolvation free energyen_US
dc.subjectBulk solventsen_US
dc.subjectCapsaicin stabilityen_US
dc.subjectCapsaicinen_US
dc.subjectMolecular dynamics simulationen_US
dc.subjectMolecular dynamicsen_US
dc.subjectPain managementen_US
dc.subjectPolar solventsen_US
dc.subjectNon-polar solventsen_US
dc.titleConformations and stability of capsaicin in bulk solvents: A molecular dynamics studyen_US
dc.typeArticleen_US
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