Modeling the Breast Antitumor Activity (Bcap-37) of a Thiazoline and Thiazine Derivative Family

Tuo Nanou Tiéba, Konaté Bibata, Dembélé Georges Stéphane, Konaté Fandia, Soro Doh, Kodjo Charles Guillaume, Ziao Nahossé

Abstract


Cancer is any pathology characterized by a rapid proliferation of abnormal cells within normal body tissues. These last years have been marked by an increase in the number of cancer cases, in particular breast cancer. In this work, we used a series of fourteen (14) molecules derived from Thiazoline and Thiazine. All these molecules were optimized at the level of calculation B3LYP/6-31+G (d, p) in order to obtain the physicochemical descriptors. This study was carried out using the linear multiple regression (MLR) method. From this method we obtained a model as a function of overall softness (S) and polarizability (α). The statistical indicators of the model (R2 = 0.91; S = 0.119; F = 35.40), asserts that the model is excellent, acceptable, robust according to the criteria of Erickson et al. Moreover, the polarizability (α) is the quantum descriptor that explains the breast antitumor activity of Thiazoline and Thiazine. Also, the internal validation test of Randomization and external validation test of Roy et al. were verified

Keywords


QSAR; MLR; polarizability; overall softness; Thiazoline; Thiazine

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