title: Classification SAR modeling of diverse quinolone compounds for antimalarial potency against Plasmodium falciparum.
abstract: 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.
authors.forename: Rahul Balasaheb
authors.initials: RB
authors.lastname: Aher
authors.affiliation: Drug Theoretics and Cheminformatics Laboratory, Department of Pharmaceutical Technology, Jadavpur University, Kolkata 700032, India. kroy@pharma.jdvu.ac.in.
authors.forename: Kunal
authors.initials: K
authors.lastname: Roy
mesh_terms: D000962:Antimalarials / Q000737:chemistry* / Q000494:pharmacology*; D003198:Computer Simulation; D016002:Discriminant Analysis; D015195:Drug Design; D006801:Humans; D016778:Malaria, Falciparum / Q000188:drug therapy*; D008954:Models, Biological; D008958:Models, Molecular; D010963:Plasmodium falciparum / Q000187:drug effects*; D021281:Quantitative Structure-Activity Relationship; D015363:Quinolones / Q000737:chemistry* / Q000494:pharmacology*
chemical_list: D000962:Antimalarials; D015363:Quinolones