Interactions between Triterpenes and a P-I Type Snake Venom Metalloproteinase: Molecular Simulations and Experiments

Interactions between Triterpenes and a P-I Type Snake Venom Metalloproteinase: Molecular Simulations and Experiments

Small molecule inhibitors of snake venom metalloproteinases (SVMPs) could provide a means to rapidly halt the progression of local tissue damage following viperid snake envenomations. In this study, we examine the ability of candidate compounds based on a pentacyclic triterpene skeleton to inhibit S...

Full description

Bibliographic Details
Main Authors: Lina María Preciado, Jaime Andrés Pereañez, Ettayapuram Ramaprasad Azhagiya Singam, Jeffrey Comer
Format: Article
Language:English
Published: MDPI AG 2018-09-01
Series:Toxins
Subjects:
free energy calculation
adaptive biasing force
molecular dynamics simulation
snake venom metalloproteinase
triterpenes
enhanced sampling
explicit solvent
Online Access:http://www.mdpi.com/2072-6651/10/10/397

Internet

http://www.mdpi.com/2072-6651/10/10/397

Similar Items