35.
Alves C. N., Pinheiro J. C., Camargo A. J., Ferreira M. M. C., Romero R. A. F., da Silva, A. B. F., “A multiple linear regression and partial least squares study study of flavonoid compounds with anti-HIV activity”. Theochem-J. Mol. Struct., 541, 81-88 (May 2001).
[Article.]

Abstract.
The molecular orbital semi-empirical method PM3 was employed to calculate a set of molecular properties (variables or
descriptors) of 21 flavonoid compounds with anti-HIV activity. The correlation between biological activity and structural
properties was obtained by using the multiple linear regression and partial least squares methods. The model obtained showed
not only statistical significance but also predictive ability. The significant molecular descriptors related to the compounds with
anti-HIV activity were: electronegativity (c) and the charges on atoms C3 and C7 (Q₃ and Q₇, respectively). These
variables led to a physical explanation of electronic molecular property contributions to HIV inhibitory potency.

Keywords.
Flavonoids; Multiple Linear Regression; Partial Least Squares; PM3; Human Immunodeficiency Virus; QSAR.

Keywords Plus.
Inhibitors; Analogs; QSAR.