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哪些隐秘的靶点是可行的药物作用目标?

Which cryptic sites are feasible drug targets?

机构信息

Department of Biomedical Engineering, Boston University, Boston, MA 02215, USA.

Department of Applied Mathematics and Statistics, Stony Brook University, Stony Brook, NY 11794, USA; Laufer Center for Physical and Quantitative Biology, Stony Brook University, Stony Brook, NY 11794, USA.

出版信息

Drug Discov Today. 2024 Nov;29(11):104197. doi: 10.1016/j.drudis.2024.104197. Epub 2024 Oct 4.

Abstract

Cryptic sites can expand the space of druggable proteins, but the potential usefulness of such sites needs to be investigated before any major effort. Given that the binding pockets are not formed, the druggability of such sites is not well understood. The analysis of proteins and their ligands shows that cryptic sites that are formed primarily by the motion of side chains moving out of the pocket to enable ligand binding generally do not bind drug-sized molecules with sufficient potency. By contrast, sites that are formed by loop or hinge motion are potentially valuable drug targets. Arguments are provided to explain the underlying causes in terms of classical enzyme inhibition theory and the kinetics of side chain motion and ligand binding.

摘要

隐匿位点可以扩展可成药蛋白的空间,但在投入大量精力之前,需要对这些位点的潜在用途进行研究。由于结合口袋尚未形成,因此对于这些位点的成药性还没有很好的理解。通过对蛋白质及其配体的分析发现,主要由侧链运动离开口袋以允许配体结合而形成的隐匿位点通常不能与具有足够效力的药物大小的分子结合。相比之下,由环或铰链运动形成的位点则可能是有价值的药物靶点。通过提供论据,从经典酶抑制理论和侧链运动及配体结合的动力学角度解释了其潜在的原因。

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本文引用的文献

2
Accelerating Cryptic Pocket Discovery Using AlphaFold.利用 AlphaFold 加速隐秘口袋的发现。
J Chem Theory Comput. 2023 Jul 25;19(14):4355-4363. doi: 10.1021/acs.jctc.2c01189. Epub 2023 Mar 22.
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Mapping the binding sites of challenging drug targets.绘制挑战性药物靶点的结合部位图谱。
Curr Opin Struct Biol. 2022 Aug;75:102396. doi: 10.1016/j.sbi.2022.102396. Epub 2022 May 27.
7
How does a small molecule bind at a cryptic binding site?小分子如何在隐匿结合位点结合?
PLoS Comput Biol. 2022 Mar 3;18(3):e1009817. doi: 10.1371/journal.pcbi.1009817. eCollection 2022 Mar.
8
Hidden allosteric sites and De-Novo drug design.隐藏变构位点与从头设计药物
Expert Opin Drug Discov. 2022 Mar;17(3):283-295. doi: 10.1080/17460441.2022.2017876. Epub 2021 Dec 21.
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Advances in targeting 'undruggable' transcription factors with small molecules.小分子靶向“不可成药”转录因子的研究进展。
Nat Rev Drug Discov. 2021 Sep;20(9):669-688. doi: 10.1038/s41573-021-00199-0. Epub 2021 May 18.

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