QSAR modeling with the electrotopological state indices: Corticosteroids |
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| Authors: | Carolina de Gregorio Lemont B. Kier Lowell H. Hall |
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| Affiliation: | (1) University of Valencia, E-46100 Burjasot, Valencia, Spain;(2) Department of Medicinal Chemistry, Virginia Commonwealth University, c[Richmond, VA , 23298, U.S.A;(3) Department of Chemistry, Eastern Nazarene College, 23 East Elm Avenue, Quincy, MA, 02170-2999, U.S.A |
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| Abstract: | A structure-activity analysis of a series of steroids binding to corticosteroid-binding globulin was made using the electrotopological state index for each atom in the molecule. Two indices were found to correlate well with the binding affinity. The indices encode structural characteristics in the A and the D rings of the steroids in the study. One of the indices was formulated as the difference between two indices in the A ring. The two were not intercorrelated, suggesting that the composite index signals the influence of structure changes in or near the A ring that can be monitored by the composite index. This is a new observation using this structure-activity method. It is suggested that this model makes some contributions towards detection of the pharmacophore. |
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