3D-QSAR Study of Pyridazinone (1,3)-β-D-glucan Synthase Inhibitors
SUN Bin
LIU Min
ZHAO Shi-zhen
WANG Shi-ben
HUANG Hong-li
Abstract：Using comparative molecular field analysis (CoMFA) and comparative molecular similari‐ty indices analysis (CoMSIA) ,three dimensional structure‐activity relationship(3D‐QSAR)studies were carried out on a series of pyridazinone (1 ,3)‐β‐D‐glucan synthase (GS) small molecule inhibitors .The 3D‐QSAR models were shown to have excellent prediction (CoMFA :the cross‐validation coefficient q2 =0 .585 ,and the correlation coemcient r2 = 0 .999 ,C0MSIA :the cross‐validation coefficient q2 =0 .534 , and the correlation coeficient r2 =0 .987) .3D contour maps suggested that hydrophobic substituents and hydrogen bond acceptor groups on the core part would decrease antiviral activity .This study may help to design novel selective antagonists of GS with desired activity .
Keywords：fungal(13)-β-D-glucan synthasepyridazinoneinhibitorsCoMFACoMSIA
Publication Date：2016-01-01
Online Publishing Date：2026-08-28(First online date of this platform, not the publication date of the document)
Pages：7( 38-43,51 )