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Construction and application of pharmacophore model of human carboxylesterase 2 inhibitors / 中国中药杂志
Article in Chinese | WPRIM | ID: wpr-878890
Responsible library: WPRO
ABSTRACT
According to human carboxylesterase 2(hCE2) inhibitors reported in the literature, the pharmacophore model of hCE2 inhibitors was developed using HipHop module in Discovery Studio 2016. The optimized pharmacophore model, which was validated by test set, contained two hydrophobic, one hydrogen bond acceptor, and one aromatic ring features. Using the pharmacophore model established, 5 potential hCE2 inhibitors(CS-1,CS-2,CS-3,CS-6 and CS-8) were screened from 20 compounds isolated from the roots of Paeonia lactiflora, which were further confirmed in vitro, with the IC_(50) values of 5.04, 5.21, 5.95, 6.64 and 7.94 μmol·L~(-1), respectively. The results demonstrated that the pharmacophore model exerted excellent forecasting ability with high precision, which could be applied to screen novel hCE2 inhibitors from Chinese medicinal materials.
Subject(s)

Full text: Available Index: WPRIM (Western Pacific) Main subject: Humans / Carboxylesterase / Hydrophobic and Hydrophilic Interactions / Hydrogen Bonding Language: Chinese Journal: China Journal of Chinese Materia Medica Year: 2021 Type: Article
Full text: Available Index: WPRIM (Western Pacific) Main subject: Humans / Carboxylesterase / Hydrophobic and Hydrophilic Interactions / Hydrogen Bonding Language: Chinese Journal: China Journal of Chinese Materia Medica Year: 2021 Type: Article