In Silico Molecular Docking of N-Halo Compounds with Proteins 1HD2 and 2CDU

Abstract

The fundamental step for drug discovery is the understanding of the protein-ligand interaction in numerous pharmaceutical applications. Molecular docking is one of the cuttingedge drugs planning techniques, which investigate the capability of a ligand by processing the base restricting energy. In the present study, In Silico N-chloronicotinamide and N-chloroisonicotinamide molecular docking with 1HD2 and 2CDU proteins have been carried out. In silico molecular docking is one of the most impressive strategies to find novel ligand for proteins of known construction and consequently assume a key part in structure-based drugs. Thus in silico atomic docking has been done to dissect the limiting properties of Peroxiredoxin 5 and water-shaping NAD(P)H oxidase from lactobacillussanfranciscensis with N-chloronicotinamide and N-chloroisonicotinamide. The docking studies confirm the antioxidant activity of N-chloronicotinamide and N-chloroisonicotinamide and thereby activation of target protein Peroxiredoxin 5 (1HD2) and water-forming NAD(P)H oxidase from lactobacillussanfranciscensis(2CDU) through the binding interactions.