Abstract
Molecular parameters of the steroid DHEAS (dehydroepiandrosterone sulphate), the major form of DHEA (the active form of steroidal hormone) in the body, the serotonin and their possible complex have been computed in an ab initio comparative study . The 6-31G* basis set and the B3LYP functional were employed. . The aim of this study is to emphasize by DFT calculation the possible existence of a complex between DHEAS and serotonin, that may have the properties of a new drug. A Natural Bond Orbital (NBO) analysis offers supplementary details for the structure of the complex.