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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: 7d9p, 7d9q

Cited: 11 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

Articles - 7d9o mentioned but not cited (5)

  1. 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)
  2. Towards novel tacrine analogues: Pd(dppf)Cl2·CH2Cl2 catalyzed improved synthesis, in silico docking and hepatotoxicity studies. Babu A, Joy MN, Sunil K, Sajith AM, Santra S, Zyryanov GV, Konovalova OA, Butorin II, Muniraju K. RSC Adv 12 22476-22491 (2022)
  3. Chemical composition, seasonal variation and antiaging activities of essential oil from Callistemon subulatus leaves growing in Egypt. Rabie O, El-Nashar HAS, Majrashi TA, Al-Warhi T, El Hassab MA, Eldehna WM, Mostafa NM. J Enzyme Inhib Med Chem 38 2224944 (2023)
  4. Novel Cyclopentaquinoline and Acridine Analogs as Multifunctional, Potent Drug Candidates in Alzheimer's Disease. Maciejewska K, Czarnecka K, Kręcisz P, Niedziałek D, Wieczorek G, Skibiński R, Szymański P. Int J Mol Sci 23 5876 (2022)
  5. 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)


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 (5)

  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. 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)
  3. 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)
  4. 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)
  5. 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)


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