In vivo evaluation and atom-based 3D-QSAR studies on saponins from shells of Xanthoceras sorbifolium Bunge as anti-AD agents

Gang Chen; Yumeng Xie; Di Zhou; Lei Yang; Libo Zou; Maosheng Cheng; Yang Liu; Ning Li

doi:10.1016/j.bioorg.2019.103412

In vivo evaluation and atom-based 3D-QSAR studies on saponins from shells of Xanthoceras sorbifolium Bunge as anti-AD agents

Bioorg Chem. 2020 Jan:94:103412. doi: 10.1016/j.bioorg.2019.103412. Epub 2019 Nov 7.

Authors

Gang Chen¹, Yumeng Xie¹, Di Zhou¹, Lei Yang², Libo Zou², Maosheng Cheng³, Yang Liu⁴, Ning Li⁵

Affiliations

¹ School of Traditional Chinese Materia Medica, Shenyang Pharmaceutical University, Shenyang 110016, Liaoning, China.
² School of Life Science and Biopharmaceutics, Shenyang Pharmaceutical University, 103 Wenhua Road, Shenyang, China.
³ Key Laboratory of Structure-Based Drug Design & Discovery of Ministry of Education, School of Pharmaceutical Engineering, Shenyang Pharmaceutical University, Shenyang 110016, China.
⁴ Key Laboratory of Structure-Based Drug Design & Discovery of Ministry of Education, School of Pharmaceutical Engineering, Shenyang Pharmaceutical University, Shenyang 110016, China. Electronic address: [email protected].
⁵ School of Traditional Chinese Materia Medica, Shenyang Pharmaceutical University, Shenyang 110016, Liaoning, China. Electronic address: [email protected].

PMID: 31812257
DOI: 10.1016/j.bioorg.2019.103412

Abstract

A series of oleanane type of glycosides (1-19), including nine undescribed ones (1-9), were isolated and identified from Xanthoceras sorbifolium. Subsequently, an atom-based 3D-QSAR model was constructed based on results of the in vivo anti-AD evaluation of the isolates (2-3, 10-17) and nine literature-reported anti-AD oleanane type of glycosides to clarify the structure-anti-AD activity, and under the guidance of which 19 was predicted and proved to elicit a nearly equivalent in vivo anti-AD effect as xanthoceraside and donepezil that were used as positive drugs in the Y maze and Morris water maze test.

Keywords: 3D-QSAR; Oleanane glycosides; Xanthoceras sorbifolium; anti-AD.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Alzheimer Disease / drug therapy*
Humans
Molecular Structure
Quantitative Structure-Activity Relationship
Sapindaceae / chemistry*
Saponins / metabolism*

Substances

Saponins