NDLI: Structural features of substituted triazole-linked chalcone derivatives as antimalarial activities against D$_{10}$ strains of Plasmodium falciparum: A QSAR approach

Content Provider	Springer Nature Link
Author	Sharma, Mukesh C.
Copyright Year	2015
Abstract	A quantitative structure–activity relationship (QSAR) was performed to analyze antimalarial activities against the D10 strains of Plasmodium falciparum of triazole-linked chalcone and dienone hybrid derivatives using partial least squares regression coupled with stepwise forward–backward variable selection method. QSAR analyses were performed on the available IC$_{50}$ D$_{10}$ strains of Plasmodium falciparum data based on theoretical molecular descriptors. The QSAR model developed gave good predictive correlation coefficient (r $^{2}$) of 0.8994, significant cross validated correlation coefficient (q $^{2}$) of 0.7689, r $^{2}$ for external test set (r pred 2 ) of 0.8256, coefficient of correlation of predicted data set (r pred,se 2 ) rpred,se of 0.3276. The model shows that antimalarial activity is greatly affected by donor and electron-withdrawing substituents. The study implicates that chalcone and dienone rings should have strong donor and electron-withdrawing substituents as they increase the activity of chalcone. Results show that the predictive ability of the model is satisfactory, and it can be used for designing similar group of antimalarial compounds. The findings derived from this analysis along with other molecular modeling studies will be helpful in designing of the new potent antimalarial activity of clinical utility.
Starting Page	3738
Ending Page	3744
Page Count	7
File Format	PDF
ISSN	20952899
Journal	Journal of Central South University of Technology
Volume Number	22
Issue Number	10
e-ISSN	22275223
Language	English
Publisher	Central South University
Publisher Date	2015-10-18
Publisher Place	Changsha
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	quantitative structure–activity relationship (QSAR) chalcone antimalarial Plasmodium falciparum stepwise forward–backward partial least squares Engineering Metallic Materials
Content Type	Text
Resource Type	Article
Subject	Metals and Alloys Engineering

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