Computational Notes on the Chemical Stability of Flutamide

Abstract

In spite of the side effects of Flutamide drug, it is still shows potential use to treat protease cancer as it belongs to anti-androgens (anti-testosterone) drugs. Density functional theory at B3LYP/6-31g(d,p) level is utilized to estimate the chemical stability of the drug in different media. Accordingly, SCRF default method is utilized to study geometry and physical parameters under the effect of Aniline, Benzene, Acetone, Chloroform, Ethanol, Methanol, Heptane, DMSO, Diethyl-ester, Dichloro-methane, Dichloro-ethane, Cyclohexane, CCl4, Water, Toluene and THF respectively. Computational results show that except methanol, solvents show no change in the geometrical and/or physical parameters, which an indication for the chemical and physical stability of the drug in different chemical interactions in terms of the effect of organic solvents upon the drug.