自然科学版 英文版
自然科学版 英文版
自然科学版 英文版

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中南大学学报(英文版)

Journal of Central South University

Vol. 22    No. 10    October 2015

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Structural features of substituted triazole-linked chalcone derivatives asantimalarial activities against D10 strains of Plasmodium falciparum:A QSAR approach
Mukesh C. Sharma

Division of Drug Design & Medicinal Chemistry Research Lab,School of Pharmacy, Devi Ahilya University,
Takshila Campus,Khandwa Road, Indore (M.P)-452001, India

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 IC50D10 strains of Plasmodium falciparum data based on theoretical molecular descriptors. The QSAR model developed gave good predictive correlation coefficient (r2) of 0.8994, significant cross validated correlation coefficient (q2) of 0.7689, r2 for external test set of 0.8256, coefficient of correlation of predicted data set 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.

 

Key words: quantitative structure–activity relationship (QSAR); chalcone; antimalarial; Plasmodium falciparum; stepwise forward–backward; partial least squares

中南大学学报(自然科学版)
  ISSN 1672-7207
CN 43-1426/N
ZDXZAC
中南大学学报(英文版)
  ISSN 2095-2899
CN 43-1516/TB
JCSTFT
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