Molecular dynamics simulation of entecavir-silver nanoparticles at different biological pH

Abstract

Entecavir is a well-known antiviral drug, commonly prescribed for the treatment of hepatitis B and showed promising therapeutic effects against HBV polymerase. The replication of Hepatitis B Virus requires HBV-DNA polymerase and its natural substrate is deoxyguanosine triphosphate. Entercavir inhibit its activity by phosphorylating into its active metabolite. Furthermore, the efficiency of silver nanoparticles as an antimicrobial or antiviral agent is known for centuries. This study focused on the in-silico stability studies of silver nanoparticles of entecavir. The silver nanoparticles of entecavir synthesized by previously reported method. The stability of drug metal complex was predicted by analysis of variations in internal energies including potential energy, kinetic energy and different non-bonded energies during the simulation run of 4000 picoseconds of different molecular systems. After the simulation run it was concluded that the molecular systems of drug metal complex in aqueous solution at pH 4 showed greater instability as compared to the pH 2 and 6.9. This research gives the idea about the significance of molecular dynamics simulation technique in the field of pharmaceutical sciences for the analysis and characterization of pharmaceutical products and visualizes the effects of different environmental parameters on the structure and physicochemical properties of drug molecules.