Abstract
Saponins are secondary metabolites that have a plethora of biological activities. However, the absence of knowledge of their 3D structures is a major drawback for structural-based strategies in medicinal chemistry. To address this problem, the current work presents structural models of Stenocereus eruca saponins, named erucasaponin A and stellatoside B. These compounds were constructed on the basis of a combination of unrestrained molecular dynamics (MD) simulations and NOESY data, in both pyridine and water. The models obtained in this way offer a robust description of the saponin dynamics in solution and support the use of submicrosecond MD simulations in describing and predicting glycoconjugate conformations.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.