Rationalization of drug complexation in aqueous solution by use of Hückel frontier molecular orbitals.
The complexation of certain drug molecules with niacinamide in aqueous solution was explained by the application of Hückel frontier molecular orbital calculations. A linear relationship was observed between the association constants derived from phase solubility studies and the interaction energy predicted by frontier molecular orbital calculations.
D055598:Chemical Phenomena; D002621:Chemistry; D008433:Mathematics; D009536:Niacinamide; D004364:Pharmaceutical Preparations; D012995:Solubility
D004364:Pharmaceutical Preparations; D009536:Niacinamide