Molecular Simulations of Disulfide-Rich Venom Peptides with Ion Channels and Membranes

Molecules

Evelyne Deplazes¹ 

[1] School of Biomedical Sciences, Curtin Health Innovation Research Institute, Curtin University, Perth, WA 6102, Australia;

关键词: venom peptides;    ion channels;    structure-based drug design;    molecular dynamics simulations;    molecular docking;    molecular modelling;    free energy calculations;   

DOI  :  10.3390/molecules22030362

来源: DOAJ

【 摘 要 】

Disulfide-rich peptides isolated from the venom of arthropods and marine animals are a rich source of potent and selective modulators of ion channels. This makes these peptides valuable lead molecules for the development of new drugs to treat neurological disorders. Consequently, much effort goes into understanding their mechanism of action. This paper presents an overview of how molecular simulations have been used to study the interactions of disulfide-rich venom peptides with ion channels and membranes. The review is focused on the use of docking, molecular dynamics simulations, and free energy calculations to (i) predict the structure of peptide-channel complexes; (ii) calculate binding free energies including the effect of peptide modifications; and (iii) study the membrane-binding properties of disulfide-rich venom peptides. The review concludes with a summary and outlook.

【 授权许可】

Unknown