Molecular modeling analyses of modified polyvinylalchol/hydroxyapatite composite

Abstract

Polyvinylalcohol (PVA)/Hydroxyapatite (HA) is forming a composite named (HAV). A model molecule for HAV composite consisting of 4 PVA units and hydroxyapatite was proposed then modified with Au, Ag and Cu, respectively. The reactivity of the studied composites was calculated with PM6 semi-empirical quantum mechanical model as well as Quantitative Structure-Activity Relationships (QSAR). Results indicate that addition of gold, silver and copper to HAV decreased its total energy and enhance its stability. The HAV is easier to interact with the surrounding systems which enable it for further interaction with gold, silver and copper. The molar refractivity is increased with adding metal ions for HAV with an increase in surface properties and reactivity of the studied composite.