Quantative Structure Activity Relationship (QSAR) Study of a Series of Molecules Derived from Thiazoline and Thiazine Multithioether Having Activity against Antitumor Activity (A-549)

Dembele Géorge Stéphane, Tuo Nanou Tiéba, Konaté Fandia, Soro Doh, Konaté Bibata, Ziao Nahossé

Abstract


The Quantitative Structure Activity Relationship (QSAR) of lung antitumor was studied using a series of fourteen (14) molecules derived from Thiazoline and Thiazine. All these molecules were optimized at the B3LYP/6-31+G (d, p) computational level, to obtain the molecular descriptors. This study was performed using the linear multiple regression (MLR) method. This method obtained a model from the quantum descriptors such as chemical potential (μ) and lipophilicity (LogP). From the statistical indicators of the model (R2=0.905; RMCE=0.106; F=33.382), it can be stated that the model is Excellent, acceptable, robust. Also, lipophilicity (LogP) was found to be the priority descriptor in predicting antitumor activity. In addition, the external validation test of Roy et al. was verified.


Keywords


QSAR; MLR; lipophilicity (LogP); Chemical Potential (μ); Thiazoline; Thiazine

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