Design and Screening of New Lead Compounds for Autism Based on QSAR Model and Molecular Docking Studies

The purpose of the present study aims to develop a satisfactory model for predicting pro-social and pro-cognitive effects on azinesulfonamides of cyclic amine derivatives as potential antipsychotics. The three dimensional-quantitative structure affinity relationship (3D-QSAR) study was performed on a series of azinesulfonamides of cyclic amine derivative using comparative molecular similarity indices analysis (CoMSIA). The best statistical model of CoMSIA q2, r2, SEE and F values are 0.664, 0.973, 0.087, and 82.344, respectively. Based on the model contour maps and the highest activity structure of the 43rd compound, serial new structures were designed and the 43k1 compound was selected as the best structure. The dock results showed a good binding of 43k1 with the protein (PDB ID: 6A93). The QSAR model analysis of the contour maps can help us to provide guidelines for finding novel potential antipsychotics.

Automated summary

The purpose of this study was to develop a predictive model for the pro-social and pro-cognitive effects of azinesulfonamides of cyclic amine derivatives as potential antipsychotics. Through comparative molecular similarity indices analysis (CoMSIA), a 3D-QSAR study was conducted on a series of these derivatives. The best statistical model was obtained and new structures were designed based on the model contour maps and the highest activity structure. The docking results demonstrated a strong binding of the selected compound with the protein. The contour map analysis of the QSAR model can provide guidelines for discovering novel potential antipsychotics.