DFT and Molecular Docking Studies on Biological Active Acridines: the Interaction with Bovine Serum Albumin

Document Type : Original Articles


a) Department of medical nanotechnology, school of advanced medical sciences and technologies, Shiraz University of Medical Sciences, Shiraz, Iran b) Department of chemistry Shiraz University of technology Shiraz Iran C)Pharmaceutical Sciences Research Center, Shiraz University of Medical Sciences, Shiraz, Iran


Acridine derivatives, especially 1,8-dioxo-9-aryl-decahydroacridine represent significant scaffolds in medicinal chemistry. Given the biological properties of such products which are used in drug development, they need to have appropriate carrier. Proteins are generally used as helpful tools in drug delivery. Consequently, molecular docking between these compounds and bovine serum albumin (BSA) has been taken into account. Furthermore, in order to achieve better results, the suggested compounds have been optimized using Gaussian 03 software.


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