The (2R,4aS,6aS,12bR,14aS,14bR)-N-(2-(2-(2-(2-Azidoethoxy)ethoxy)ethoxy)ethyl)-10-hydroxy-2,4a,6a,9,12b,14a-hexamethyl-11-oxo-1,2,3,4,4a,5,6,6a,11,12b,13,14,14a,14b-tetradecahydropicene-2-carboxamide

被引：0
|
作者：
Yuzhu, Guo [1 ]
Anyanwu, Margrate [2 ]
Yang, Xiao [1 ]
Zimo, Ren [1 ]
Gianoncelli, Alessandra [2 ]
Ribaudo, Giovanni [2 ]
Coghi, Paolo [1 ,3 ]
机构：
[1] Macau Univ Sci & Technol, Sch Pharm, Macau 999078, Peoples R China
[2] Univ Brescia, Dept Mol & Translat Med DMMT, I-25123 Brescia, Italy
[3] Macau Univ Sci & Technol, State Key Lab Qual Res Chinese Med, Ave Wai Long, Taipa 999078, Macau, Peoples R China
来源：
MOLBANK | 2024年 / 2024卷 / 02期
关键词：
celastrol; PEG; SERCA; rheumatoid arthritis; molecular docking; drug discovery; CLICK CHEMISTRY; CELASTROL;
D O I：
10.3390/M1800
中图分类号：
O62 [有机化学];
学科分类号：
070303 ; 081704 ;
摘要：
In this report, we discuss the synthesis of a compound obtained from the derivatization of the natural compound celastrol. This derivative is connected to PEG azide moiety through an amide linkage. The linkage was achieved through the activation of the carboxylic acid using HOBt/EDC. The compound was fully characterized by proton (H-1), carbon-13 (C-13), heteronuclear single quantum coherence (HSQC), correlation spectroscopy (H-1-H-1-COSY), and distortionless enhancement by polarization transfer (DEPT) NMR. Ultraviolet (UV), Fourier-transform infrared (FTIR), and high-resolution mass spectrometry (HRMS) were also adopted. Computational investigations were conducted to forecast the binding mode between the synthesized compound and sarco-endoplasmic reticulum (SR) Ca2+ transport ATPase (SERCA), a known target for the development of novel therapeutics for rheumatoid arthritis. Additionally, the drug-likeness of the synthesized compound was assessed by predicting its pharmacokinetic properties.
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页数：9
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