Modeling antimalarial activity: Application of kinetic energy density quantum similarity measures as descriptors in QSAR

In this work, is studied the application, within a quantum similarity frame work, of the recently described Kinetic Energy Density Function in the eval uation of the antimalarial activity. First, this new type of Density Functi on is briefly presented from its theoretical foundations, and its inclusion in the molecular quantum similarity is discussed afterward. The applicatio n of Kinetic Energy-based Quantum Similarity Measures to QSAR is tested wit h 2 molecular sets composed of artemisinin derivatives, in which the 50% in hibition of synthesis and reduction of hidrofolate (IC50) in different Plas modium falciparum clones are analyzed. Satisfactory correlations are obtain ed for all antimalarial activities in all studied molecular sets. Molecular Quantum Similarity analysis provides a consistent, unbiased, and homogeneo us set of molecular descriptors and is a feasible alternative to the use of classical physicochemical descriptors.