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Abstract

2D-QSAR IN N-[(3S)-PYRROLIDIN-3-YL] BENZAMIDE DERIVATIVES AS NOVEL SEROTONIN REUPTAKE INHIBITORS

*Neerja Shukla

ABSTRACT

QSAR studies were performed on a series of N-[(3S)-Pyrrolidin-3- yl]benzamide derivatives as novel serotonin reuptake inhibitors. N- [(3S)-Pyrrolidin-3-yl]benzamide derivatives have been analyzed in relation to their physicochemical and molecular properties. The activities of the compounds were found to be significantly correlated with the physicochemical parameters such as molar refractivity (Mr), balaban centric index (BAC), molecular weight (MW), wiener index (W), equalized electro-negativity (Xeq). It was found that the presence of group 2-Me, 3-Cl at R2 position was conducive and the presence of group 2-i-Propyl at R2 position was unfavourable for the inhibitory activity. The results are critically discussed on the basis of regression data and cross validation techniques. Poglani factor Q and the results of LOO (leave one out) method confirms the reliability and predictability of the proposed models.

Keywords: QSAR; serotonin reuptake inhibitors; physicochemical property; regression analysis.


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