Structural modeling of the cortisols containing sulfur, selenium and tellurium

Molecular modeling of cortisol (hydrocortisone), using Spartan 14 software for Windows, with a good approximation corroborated the structural data previously obtained by the X-ray technique. The calculation of bond lengths and bond angles provided new structural information on the cortisols, in which sulfur, selenium and tellurium were substituted for oxygen in the keto and hydroxyl functional groups. Most of the geometric parameters obtained for cortisol and its derivatives with heavy chalcogens were similar, except for the striking elongation of the key bonds Ch-H, Ch-C and Ch = O. The cumulative effect of such changes may result in significant structural alterations in the entire molecule, resulting in a greater propensity to interact with the hormone receptor. In this way, computerized modeling of virtual compounds will be able to provide insights into the viability of further laboratory synthesis and bioactivity tests.