OA Drug Design and Delivery

Research study

Drug Structure-Activity Relationships

Mishra M, Sachan S, Gupta S, Nigam RS, Gupta SP. QSTR with topological indices: Modeling of the acute toxicity of phenylsulfonyl carboxylates to vibrio fischeri using multiple regression analysis. OA Drug Design & Delivery 2014 Feb 25;2(1):3.


The present paper deals with modeling of the acute toxicity of 56 phenylsulfonyl carboxylates to Vibrio fischeri. Multiple regression analysis (MLR) has been used as the data-processing step for the selection of independent variables. The statistical quality of the best model (without deleting outliers) using topological & indicator parameters is as follows: N=56, R=0.8802, AR2=0.7570, MSE=0.0516, F=43.834 & Q=17.0576 and statistical quality of the best model (after deleting outliers) is as follows: N=53, R=0.9397, AR2=0.8733, MSE=0.0254, F=90.577 & Q=36.9953. Use of the topological and indicator parameters has suggested that negative contributions of steric bulk, branching, functionality of C10, functionality of chloro substituent at X1 position and presence of unsaturation at the substituent(s) on C10, and positive contributions of functionality of O13 and presence of substituent’s with electronegative atoms at R2 and R3 positions. Cross-validation analysis of obtained models has been checked by employing the leave one out (LOO) method.

Corresponding Author

SP Gupta, Rajiv Gandhi Institute of Pharmacy, Sherganj, Panna Road, Satna (MP)-485001. E-Mail: surya_love3@rediffmail.com