期刊
JOURNAL OF MOLECULAR STRUCTURE
卷 1247, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.molstruc.2021.131367
关键词
Triazoloquinazolinone; Crystal structure; Spectroscopy; DFT; Molecular docking
资金
- Guizhou Provincial Natural Science Foundation [[2020]1Y393]
- Science and Technology Fund of Guizhou Provincial Health Department [gzwjkj2020-1-238]
- Guizhou University of Traditional Chinese Medicine 2018 annual academic new seedling cultivation and innovation exploration special project cultivation project plan [[2018]5766-14]
In this study, a new compound was synthesized and characterized using spectroscopy, X-ray crystallography, and computational chemistry methods. The results demonstrated potential inhibitory activity of the compound on the SHP2 protein, suggesting promising applications in drug development.
In current work, we have firstly synthesized 4-(2-chlorobenzyl)-1-(4-hydroxy-3 ((4-hydroxypiperidin-1 yl)methyl)-5-methoxyphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5(4H)-one (1). The structural properties of 1 were explored using spectroscopy (H-1 NMR, C-13 NMR, MS and FT-IR) and X-ray crystallography method. The single-crystal structure confirmed by X-ray diffraction was consistent with the molecular structure optimized by density functional theory (DFT) calculation at B3LYP/6-311 G (2d, p) level of theory. The geometrical parameters, molecular electrostatic potential (MEP) and frontier molecular orbital (FMO) analysis were performed by DFT using the B3LYP/6-311 G (2d, p) method. Molecular docking may suggest a favorable interaction between 1 and SHP2 protein. The molecular dynamics (MD) simulation results shown that there are hydrogen bonds, electrostatic interactions and Pi interactions between compound 1 and SHP2 proteins. The inhibitory activity of 1 on SHP2 protein at 10 mu M is better than the reference compound (SHP244). (C) 2021 Elsevier B.V. All rights reserved.
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