部分
对接(动物)
小分子
立体化学
生物信息学
配体效率
化学
配体(生物化学)
辅因子
分子
腺苷
生物化学
酶
受体
基因
有机化学
护理部
医学
作者
R.K. Bedi,Danzhi Huang,S.A. Eberle,L. Wiedmer,P. Śledź,Amedeo Caflisch
出处
期刊:ChemMedChem
[Wiley]
日期:2020-03-23
卷期号:15 (9): 744-748
被引量:104
标识
DOI:10.1002/cmdc.202000011
摘要
Abstract The RNA methylase METTL3 catalyzes the transfer of a methyl group from the cofactor S‐adenosyl‐L‐methionine (SAM) to the N 6 atom of adenine. We have screened a library of 4000 analogues and derivatives of the adenosine moiety of SAM by high‐throughput docking into METTL3. Two series of adenine derivatives were identified in silico , and the binding mode of six of the predicted inhibitors was validated by protein crystallography. Two compounds, one for each series, show good ligand efficiency. We propose a route for their further development into potent and selective inhibitors of METTL3.
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