2018, Vol. 6, Issue 2, Part D

author(s)
Vivitri Dewi Prasasty, Rory Anthony Hutagalung, Karel Grazzolie and Fransiskus Xaverius Ivan

abstract
Integrase is a retroviral enzyme that inserts viral DNA (vDNA) into host DNA by performing two reactions: 3′-processing of the vDNA and strand transfer. Successful integration of retroviral DNA into the chromosomal host is an essential step for viral replication and it is known as promising target in antiretroviral drug development. In this study, the crystal structure of Prototype Foamy Virus (PDB: 3OYA) was used as a model protein in molecular docking to investigate its interaction with retroviral integrase inhibitors. The employed method shows roughly Mg2+ chelation motif in the active site if three parallel heteroatoms present in the ligand, while interactions with neighboring residues leave a lot to be desired. Docking-based virtual screening of potential inhibitors were used with modification of proper atom charge assignment or macromolecule reconstruction gave remarkable inhibition performed by integrase inhibitors.