|Table of Contents|

Three-Dimensional Quantitative Structure-Activity Relationship ofPhenylpropionic Acid eEF2K Inhibitors(PDF)

《南京师大学报（自然科学版）》[ISSN:1001-4616/CN:32-1239/N]

Issue:
2020年04期
Page:
135-142
Research Field:
·药学·
Publishing date:

Info

Title:
Three-Dimensional Quantitative Structure-Activity Relationship ofPhenylpropionic Acid eEF2K Inhibitors
Author(s):
Li Yumei1; Song Yu1; Wen Jiatong1; Cao Hongyu1; Yu Dayong1; Shi Liying2
(1.School of Life Sciences and Technology,Dalian University,Dalian 116622,China)(2.Dalian University Institute of Materia Medica,Dalian 116622,China)
Keywords:
eEF2K; molecular docking; inhibitors; mode of action; three-dimensional quantitative structure-activity relationship
PACS:
R914.2
DOI:
10.3969/j.issn.1001-4616.2020.04.019
Abstract:
The study was to design and develop new Eukaryotic Extension Factor 2 Kinase(eEF2K)inhibitors. Firstly,the key amino acids and binding modes of the interaction between phenylpropionic acid compounds and eEF2K were analyzed by molecular docking technology. Then,based on comparative molecular field analysis(CoMFA)and comparative molecular similarity index analysis(CoMSIA),the 3D-QSAR models of 28 known active eEF2K inhibitors were established. The predicted values of pIC50 of the two 3D-QSAR models were basically consistent with the true values,which showed that both models had good predictive ability and statistical significance. Based on the information provided by 3D-QSAR model in three-dimensional field,electrostatic field,hydrophobic field,hydrogen-bonded donor field and hydrogen-bonded receptor field,the idea of drug design for optimizing the structure of these inhibitors is put forward,which can provide theoretical guidance for the research and development of eEF2K inhibitors.

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Last Update: 2020-11-15