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• W3174332404 endingPage "116798" @default.
• W3174332404 startingPage "116798" @default.
• W3174332404 abstract "The accumulation of aberrant superoxide dismutase (SOD1) protein causes a neurodegenerative disease known as amyotrophic lateral sclerosis (ALS). A mutation in SOD1 that changed Isoleucine to Threonine at position 113 (I113T) was found to be a leading cause of protein aggregation and development of ALS. The most affected regions of I113T were 2-β, 3-β, 6-β-sheet, loop-IV, and loop-VII. It also has an abnormally solvent-exposed tryptophan residue (Trp32) on the surface of 3-β-sheet, responsible for initiation of aggregation. Molecular docking and molecular dynamic simulations were carried out to investigate the binding mechanism and structural impact of Himalayan bioactive molecules (Epigallocatechin-gallate, Isorhamnetin, and Kaempferol) on I113T. This investigation revealed that bioactive molecules reverted the structural changes, including hydrogen bonding pattern, flexibility, and conformational stability of I113T to a substantially similar level as that of WT SOD1. Moreover, these molecules could prevent the abnormal oligomerization of I113T monomers by interacting with Trp32 on 3-β-sheet. Therefore, we intend to suggest that the Himalayan bioactive molecules could effectively revert the structural changes and prevent aggregate formation due to I113T, and could act as potential molecules for ALS therapy. However, these finding would required further validations by in-vitro and in-vivo studies." @default.
• W3174332404 created "2021-07-05" @default.
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• W3174332404 date "2021-10-01" @default.
• W3174332404 modified "2023-10-16" @default.
• W3174332404 title "Explicit-solvent molecular dynamics simulations revealed conformational regain and aggregation inhibition of I113T SOD1 by Himalayan bioactive molecules" @default.
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• W3174332404 doi "https://doi.org/10.1016/j.molliq.2021.116798" @default.
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