keywords: QSAR, GFA, protein tyrosine phosphates 1B (PTP1B)
A quantitative structure–activity relationship (QSAR) was performed to analyze inhibitory activities of 42 Benzofuran/Benzothiophene Biphenyls derivatives using multiple linear regressions (MLR). A suitable set of molecular descriptors were calculated to represent the molecular structures of compounds, such as constitutional, topological, geometrical, electrostatic and quantum-chemical descriptors. The important descriptors were selected with the aid of the genetic function algorithm (GFA) method. The root mean square errors (RMSE) of the training set, and the test set for genetic algorithm- multiple linear regression (GA–MLR) model were calculated to be 0.1072 and 0.3880, the square of correlation coefficients (R2) were obtained as 0.952 and 0.942, respectively and Molecular docking study showed that,Benzofuran/Benzothiophene Biphenyls derivatives leads to stronger interaction with PTP1B when compared to the diabetic drug Glibenclamide due to low binding energy ( -7.7, - 8.1,and -7.9 compared to -7.5). Results showed that the predictive ability of the model was satisfactory, and it can be used for designing similar group of PTP1B enzyme inhibitors.
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