36.
Pinheiro J. C., Ferreira, M. M. C., Romero, O. A. S. “Antimalarial activity of dihydroartemisinin derivatives against P. falciparum resistant to mefloquine: a quantum chemical and multivariate study”. Theochem-J. Mol. Struct., 572, 35-44 (Sep 2001).
[Article.]

Abstract.
Dihydroartemisinin derivatives with antimalarial activity against P. falciparum resistant to mefloquine are proposed with the aid
of quantum chemistry and multivariate analysis methods (PCA, KNN, and SIMCA). The principal component analysis (PCA)
and hierarchical cluster analysis (HCA) showed that the descriptors: molecular softness (MS), total surface area (TSA),
Randic's index, path-1 molecular connectivity-average (CHl1A), bond information index (BIC), shape index based on paths of
length 2 of Kier (2K), and directional (related to molecular size, dimension: axis I and weight: van der Waals' volume) and
non-directional (related to linear contribution to the total molecular size and weight: van der Waals' volume) WHIM-31) indices
(L1v and Tv), respectively, are responsible for the classification between the higher and lower antimalarial. activity of the
derivatives. The compounds predicted as of high activity by the three methods are 22 and 28 in Fig. 2.

Keywords.
Antimalarial Activity of Dihidroartemisinin Derivatives; A Quantum Chemical Multivariate Study; PCA; HCA; KNN; SIMCA.

Keywords Plus.
Molecular Orbital Methods; Pattern Recognition; Basis Sets; Analogs; Models; Agent.