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- W3200955862 abstract "Abstract Rational modification of known drug candidates to design more potent ones using computational methods has found application in drug design, development, and discovery. Herein, we integrate computational and theoretical methodologies to unveil rivastigmine derivatives as dual inhibitors of acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE) for Alzheimer's disease (AD) management. The investigation entails pharmacokinetics screening, density functional theory (DFT) mechanistic study, molecular docking, and molecular dynamics (MD) simulation. We designed over 20 rivastigmine substituents, subject them to some analyses, and identified RL2 with an appreciable blood‐brain barrier score and no permeability glycoprotein binding. The compound shows higher acylation energy and a favored binding affinity to the cholinesterase enzymes. RL2 interacts with the AChE and BuChE active sites showing values of −41.1/−39.5 kcal mol −1 while rivastigmine binds with −32.7/−30.7 kcal mol −1 for these enzymes. The study revealed RL2 (4‐fluorophenyl rivastigmine) as a potential dual inhibitor for AChE and BuChE towards Alzheimer's disorder management." @default.
- W3200955862 created "2021-09-27" @default.
- W3200955862 creator A5005397606 @default.
- W3200955862 creator A5038995237 @default.
- W3200955862 creator A5048115808 @default.
- W3200955862 creator A5055206316 @default.
- W3200955862 creator A5079025443 @default.
- W3200955862 creator A5087648818 @default.
- W3200955862 date "2021-10-20" @default.
- W3200955862 modified "2023-10-17" @default.
- W3200955862 title "Tailored Modeling of Rivastigmine Derivatives as Dual Acetylcholinesterase and Butyrylcholinesterase Inhibitors for Alzheimer's Disease Treatment" @default.
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