Poster Presenter

A QSAR Study for 2-(4-aminophenyl)benzothiazoles: Using DFT Optimization of Geometry of Molecules
Shaaban Ali Kamel, Rifaat Hilal

Quantitative structure-activity relationships (QSAR) have been established for two sets of the antitumor drugs 2-(4-aminophenyl)benzothiazoles(APBT).

Constitutional, geometrical, topological, electronic descriptors (computed at B3LYP/6-31G^** level) and some empirical descriptors related to the hypophilicity were computed and analyzed. Multiple regression analysis leads to a set of equations that reflect the weight of each of the studied descriptors. The most relevant of these descriptors were grouped, and a new multiple regressions has been carried out and arrived at the final QSAR models. A validation set of 11 2-(4-aminophenyl)benzothiazoles (APBT) were selected, and their activities were computed using the proposed QSAR model. The correlation between the predicted and observed activities is excellent.