In Silico Study of Corticosteroids Drugs

Abstract

Molecular Docking has become an important component of the drug discovery process. Since first being developed in the 1980s, advancements in the power of computer hardware and the increasing number of and ease of access to small molecule and protein structures have contributed to the development of improved methods, making docking more popular in both industrial and academic settings. In this research Molecular Docking we are perform on triamcinolone and methyl testosterone by using Autodock and Discovery Studio software. QSAR study revealsed that substitution of different electron donating or withdrawing group at different position on triamcinolone and methyl testosterone lead nucleus elaborate change in pharmacological activity. Molecular Docking done by substituting or replacing different group at different position affected the potency of drug on addition of hydroxy, Methyl at different position where reduced the potency of triamcinolone while addition of ether or ester group enhance the potency of triamcinolone. In methyl testosterone, introduction of heterocyclic system into a steroidal nucleus in ring A enhances the potency while removal of hydroxy group, addition of O atom reduces the potency.