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Kinetics-Driven Drug Design Strategy for Next-Generation Acetylcholinesterase Inhibitors to Clinical Candidate.

Zhou Y, Fu Y, Yin W, Li J, Wang W, Bai F, Xu S, Gong Q, Peng T, Hong Y, Zhang D, Zhang D, Liu Q, Xu Y, Xu HE, Zhang H, Jiang H, Liu H
J Med Chem 64 1844-1855 (2021)
Related entries: 7d9o, 7d9q

Cited: 13 times
EuropePMC logo PMID: 33570950

Abstract

The acetylcholinesterase (AChE) inhibitors remain key therapeutic drugs for the treatment of Alzheimer's disease (AD). However, the low-safety window limits their maximum therapeutic benefits. Here, a novel kinetics-driven drug design strategy was employed to discover new-generation AChE inhibitors that possess a longer drug-target residence time and exhibit a larger safety window. After detailed investigations, compound

Reviews citing this publication (1)

  1. Cashew Nut Shell Liquid (CNSL) as a Source of Drugs for Alzheimer's Disease. Uliassi E, de Oliveira AS, de Camargo Nascente L, Romeiro LAS, Bolognesi ML. Molecules 26 5441 (2021)

Articles citing this publication (12)

  1. Ligand Gaussian Accelerated Molecular Dynamics 2 (LiGaMD2): Improved Calculations of Ligand Binding Thermodynamics and Kinetics with Closed Protein Pocket. Wang J, Miao Y. J Chem Theory Comput 19 733-745 (2023)
  2. Chemical Constituents, Antioxidant, and Enzyme Inhibitory Activities Supported by In-Silico Study of n-Hexane Extract and Essential Oil of Guava Leaves. Aly SH, Eldahshan OA, Al-Rashood ST, Binjubair FA, El Hassab MA, Eldehna WM, Dall'Acqua S, Zengin G. Molecules 27 8979 (2022)
  3. Computational Approaches to Evaluate the Acetylcholinesterase Binding Interaction with Taxifolin for the Management of Alzheimer's Disease. Ahmad V, Alotibi I, Alghamdi AA, Ahmad A, Jamal QMS, Srivastava S. Molecules 29 674 (2024)
  4. Safety, tolerability, and pharmacokinetics of fluoropezil (DC20), a novel acetylcholinesterase inhibitor: A phase I study in healthy young and elderly Chinese subjects. Qian H, Yu C, Zhu H, Ding Q, Cai Y, Jing J, Xu X, Guo R, Zhang H, Liu H, Chen X, Liu Y. Clin Transl Sci 16 810-822 (2023)
  5. Structure-Kinetic Relationship for Drug Design Revealed by a PLS Model with Retrosynthesis-Based Pre-Trained Molecular Representation and Molecular Dynamics Simulation. Zhou F, Yin S, Xiao Y, Lin Z, Fu W, Zhang YJ. ACS Omega 8 18312-18322 (2023)
  6. Unfolding the Antibacterial Activity and Acetylcholinesterase Inhibition Potential of Benzofuran-Triazole Hybrids: Synthesis, Antibacterial, Acetylcholinesterase Inhibition, and Molecular Docking Studies. Saeed S, Zahoor AF, Kamal S, Raza Z, Bhat MA. Molecules 28 6007 (2023)
  7. Discovery of Novel Tryptanthrin Derivatives with Benzenesulfonamide Substituents as Multi-Target-Directed Ligands for the Treatment of Alzheimer's Disease. Wang G, Du J, Ma J, Liu P, Xing S, Xia J, Dong S, Li Z. Pharmaceuticals (Basel) 16 1468 (2023)
  8. Searching for potential acetylcholinesterase inhibitors: a combined approach of multi-step similarity search, machine learning and molecular dynamics simulations. Thai QM, Pham MQ, Tran PT, Nguyen TH, Ngo ST. R Soc Open Sci 11 240546 (2024)
  9. Amine-containing donepezil analogues as potent acetylcholinesterase inhibitors with increased polarity. Kaltbeitzel J, Kersten C, Wich PR. RSC Med Chem 15 2037-2044 (2024)
  10. Design, synthesis and biological evaluation of 1-aryldonepezil analogues as anti-Alzheimer's disease agents. Luo J, Xu JJ, Ren HJ, Xu JB, Gao F, Fang DM, Wan LX. Future Med Chem 16 983-997 (2024)
  11. Imidazole[1,5-a]pyridine derivatives as EGFR tyrosine kinase inhibitors unraveled by umbrella sampling and steered molecular dynamics simulations. Truong DT, Ho K, Nhi HTY, Nguyen VH, Dang TT, Nguyen MT. Sci Rep 14 12218 (2024)
  12. Novel Lawsone-Quinoxaline Hybrids as New Dual Binding Site Acetylcholinesterase Inhibitors. Suwanhom P, Nualnoi T, Khongkow P, Tipmanee V, Lomlim L. ACS Omega 8 32498-32511 (2023)


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