Investigation molecular dynamic simulation of hydrogen bonds of SDS entrapped ADII

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 SDSʹs oxygens. Average distances between hydrogens can form hydrogen bonds in ADII and SDSʹs oxygens is the other studied