Classification SAR Modeling of Diverse Quinolone Compounds for Antimalarial Potency Against Plasmodium falciparum

Author(s): Rahul Balasaheb Aher, Kunal Roy

Journal Name: Combinatorial Chemistry & High Throughput Screening
Accelerated Technologies for Biotechnology, Bioassays, Medicinal Chemistry and Natural Products Research

Volume 17 , Issue 5 , 2014

Become EABM
Become Reviewer


Both a development of resistance to artemisinin monotherapy and lack of effective vaccine against malaria have created the urgent need for the development of new and efficient antimalarial agents. In this background, we have developed here a linear discriminant analysis (LDA) model and a few 3D-pharmacophore models for the classification of diverse quinolone compounds based on their antimalarial potency against Plasmodium falciparum. The discriminant model shows 70% correct classification for the test set compounds into higher active and lower active analogues. The best pharmacophore model (Hypo-1) with a correlation coefficient of 0.83 shows one hydrogen bond acceptor (HBA) and two ring aromatic (RA) features as the essential structural requirements for antimalarial activity against P falciparum. Both the models may act as in silico filters for a virtual screening and could be utilized for the selection of higher active molecules falling within the applicability of the models.

Keywords: 3D-pharmacophore, antimalarial activity, discriminant analysis, Plasmodium falciparum, QSAR, quinolone derivatives.

Rights & PermissionsPrintExport Cite as

Article Details

Year: 2014
Published on: 17 June, 2014
Page: [396 - 406]
Pages: 11
DOI: 10.2174/1386207316666131230093802
Price: $65

Article Metrics

PDF: 20