QSAR based modeling on a series of lactam fused chroman derivatives as selective 5-HT transporters

One of the most prevalent disorders in the present society is depression. The development of treatments for this disorder, beginning with the tricyclic antidepressants and leading to the development of selective serotonin re-uptake inhibitors, has focused on compounds that block the function of the serotonin transporter (SERT). Quantitative structure–activity relationship has been performed on a series of lactam fused chroman derivatives as selective 5-HT transporters, using different physicochemical parameters along with appropriate indicator variables. It has been found that physicochemical parameters, such as connectivity indices 0χ and 2χ, molecular weight (MW), Parachor (Pc), Balaban index (J), Wiener index (W) along with indicator variables are significantly correlated with activity. In this paper best results were obtained by using multiple regression analysis. Different models were generated with high values of R2 and low values of PRESS/SSY ratio. The significant equations were statistically tested by using leave one out (LOO) technique and cross-validation methods.