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

[Display omitted] •Clinical applications of capsaicin are limited due to its poor solubility and chemical instability.•Atomistic simulation were carried out to reveal its stability and solubility in polar and nonpolar solvents.•Capsaicin is relatively more stable and soluble in DMSO than in DCM, MeOH and water. 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.