Abstract

Experimental data of selenocyanate derivatives show that they are potent inhibitors of Leishmania growth. In the current study, a series of selenocyanate derivatives were subjected to quantitative structure activity relationship and quantitative structure toxicity relationship analyses to identify the ideal physicochemical characteristics of potential anti-leishmanial activity with limited cytotoxic effects. Selenocyanate were built using HyperChem program, and conformational studies were performed through the semi-empirical method followed by the PM3 force field. Multi-linear regression was used as a chemo metric tool. The developed models were shown to be statistically significant according to the validation parameters. Based on our computational studies four descriptors, SPAM, P2e, B08 N-N and G2p can affect the activity and the cytotoxicity of selenocyanate derivatives.