Paper Info
Title
Comparative QSAR studies using HQSAR, CoMFA, and CoMSIA methods on cyclic sulfone hydroxyethylamines as BACE1 inhibitors.
Abstract
Display Omitted Three HQSAR, CoMFA and CoMSIA methodologies were used in this study.CoMSIA model shows the best correlation and satisfactory predictability.QSAR models yield key structural modification information to improve bioactivity.Further understanding of the vital interactions between receptor and ligands. The inhibition of -secretase (BACE1) is currently the main pharmacological strategy available for Alzheimers disease (AD). 2D QSAR and 3D QSAR analysis on some cyclic sulfone hydroxyethylamines inhibitors against -secretase (IC50: 0.0022.75M) were carried out using hologram QSAR (HQSAR), comparative molecular field analysis (CoMFA), and comparative molecular similarity indices analysis (CoMSIA) methods. The best model based on the training set was generated with a HQSAR q2 value of 0.693 and r2 value of 0.981; a CoMFA q2 value of 0.534 and r2 value of 0.913; and a CoMSIA q2 value of 0.512 and r2 value of 0.973. In order to gain further understand of the vital interactions between cyclic sulfone hydroxyethylamines and the protease, the analysis was performed by combining the CoMFA and CoMSIA field distributions with the active sites of the BACE1. The final QSAR models could be helpful in the design and development of novel active BACE1 inhibitors.
Year
DOI
Venue
2017
10.1016/j.compbiolchem.2016.12.008
Computational Biology and Chemistry
Keywords
Field
DocType
AD,BACE1,CoMFA,CoMSIA,HQSAR
Training set,Quantitative structure–activity relationship,Field analysis,Biology,Sulfone,Stereochemistry
Journal
Volume
Issue
ISSN
67
C
1476-9271
Citations 
PageRank 
References 
0
0.34
2
Authors
6
Name
Order
Citations
PageRank
Shuqun Zhang122918.67
Zichun Lin200.34
Yinglan Pu300.34
Yunqin Zhang400.34
Li Zhang501.69
Zhili Zuo600.34