Investigation molecular dynamic simulation of hydrogen bonds of SDS entrapped ADII.

In this article, one pharmacologic molecule named ADII is captured by with a direct micelle named SDS by molecular dynamic simulation. ADII a kind of isoindole fused imidazole derivative named, 1-(2-hydroxy-5-methyl-phenyl)-3,5-dioxo-1H-imidazo-[3,4-b] isoindole and SDS is a direct micelle with 60 sodium dodecyl sulfate surfactants. There are 4 sites for hydrogen bonds formation with SDS s oxygens. Average distances between hydrogens can form hydrogen bonds in ADII and SDS s oxygens is the other studied