Wrapping and unwrapping an indicaxanthin molecule: A computational approach

[Display omitted] •Indicaxanthin is a versatile and strong antioxidant.•A detailed computational analysis of its possible conformations and configurations was performed.•HF, DFT and MD calculations were used to explain the natural prevalence of the S,S isomer in nature. A HF and DFT approach was performed to shed light over the energy favourable configurations and conformations of indicaxanthin, a powerful antioxidant belonging to the vast family of betalains. By performing a Molecular Dynamics study in the Molecular Mechanics framework, the most hindered reasons for this energy rank were interpreted and explained.