Destabilization potential of phenolics on Aβ fibrils: mechanistic insights from molecular dynamics simulation
Shivani Gupta, Ashok Kumar Dasmahapatra
Abstract
, RMSF, and SASA are indicative of the destabilization of the Aβ fibril in the presence of REF. The disruption of salt bridges and a notable decline in the number of hydrogen bonds and β-sheet content explain the conformational changes in the Aβ fibril structure, ceasing their neurotoxicity. The MM-PBSA results revealed the binding of REF to chain A of the Aβ oligomer. The destabilization potential of ellagic acid, as explained by the MD simulation study, establishes it as a promising drug for curing AD. The molecular-level details about the destabilization mechanism of ellagic acid encourage the intensive mining of other natural compounds for therapeutic intervention for AD.
Topics & Concepts
Molecular dynamicsAmyloid fibrilChemistryDynamics (music)Computational chemistryBiophysicsChemical physicsNanotechnologyBiological systemMaterials scienceBiologyAmyloid βPhysicsMedicineDiseaseAcousticsPathologyGinkgo biloba and Cashew ApplicationsPomegranate: compositions and health benefitsPhytochemicals and Antioxidant Activities