Design, virtual screening, synthesis and anti-hepatitis B virus of oxime derivatives
10.16438/j.0513-4870.2016-0418
- VernacularTitle:肟类衍生物的设计、虚拟筛选、合成与体外抗乙肝病毒活性研究
- Author:
Xin-hua CUI
1
;
Jie TAN
1
;
Min ZHOU
1
;
Wan-xing WEI
1
;
Xu LIU
1
;
Li-sheng WANG
1
Author Information
1. School of Chemistry and Chemical Engineering, Guangxi University, Nanning 530004, China
- Publication Type:ORIGINAL ARTICLES
- Keywords:
oxime;
oxime ether;
synthesis;
molecular docking;
anti-HBV activity
- From:
Acta Pharmaceutica Sinica
2016;51(10):1578-
- CountryChina
- Language:Chinese
-
Abstract:
A series of new oxime and oxime ethers compounds were designed and virtually screened with target using the Molecular Operating Environment (MOE) software. Twelve unreported compounds including 4 oximes and 8 oxime ethers were synthesized with benzene, toluene, methoxybenzene and chlorobenzene as initial raw materials. Structures of compounds were elucidated by 1H NMR, 13C NMR and MS. The results of bioactive screening showed that a part of compounds displayed obviously anti-HBV activities. Inhibitory activities of compounds 4B-2 in secretion of HBsAg and HBeAg were IC50 HBsAg=81.15 μmol·L-1, SIHBsAg=9.20 and IC50 HBeAg=90.66 μmol·L-1, SIHBeAg8.24, respectively. Preliminary structure-activity relationship study shows that methyl oxime ethers displayed better anti-HBV activities than the oximes.
